| 1. |
- Calabrese, Claudia, et al.
(författare)
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Genomic basis for RNA alterations in cancer
- 2020
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Ingår i: Nature. - : Springer Science and Business Media LLC. - 0028-0836 .- 1476-4687. ; 578:7793, s. 129-136
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Tidskriftsartikel (refereegranskat)abstract
- Transcript alterations often result from somatic changes in cancer genomes1. Various forms of RNA alterations have been described in cancer, including overexpression2, altered splicing3 and gene fusions4; however, it is difficult to attribute these to underlying genomic changes owing to heterogeneity among patients and tumour types, and the relatively small cohorts of patients for whom samples have been analysed by both transcriptome and whole-genome sequencing. Here we present, to our knowledge, the most comprehensive catalogue of cancer-associated gene alterations to date, obtained by characterizing tumour transcriptomes from 1,188 donors of the Pan-Cancer Analysis of Whole Genomes (PCAWG) Consortium of the International Cancer Genome Consortium (ICGC) and The Cancer Genome Atlas (TCGA)5. Using matched whole-genome sequencing data, we associated several categories of RNA alterations with germline and somatic DNA alterations, and identified probable genetic mechanisms. Somatic copy-number alterations were the major drivers of variations in total gene and allele-specific expression. We identified 649 associations of somatic single-nucleotide variants with gene expression in cis, of which 68.4% involved associations with flanking non-coding regions of the gene. We found 1,900 splicing alterations associated with somatic mutations, including the formation of exons within introns in proximity to Alu elements. In addition, 82% of gene fusions were associated with structural variants, including 75 of a new class, termed 'bridged' fusions, in which a third genomic location bridges two genes. We observed transcriptomic alteration signatures that differ between cancer types and have associations with variations in DNA mutational signatures. This compendium of RNA alterations in the genomic context provides a rich resource for identifying genes and mechanisms that are functionally implicated in cancer.
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| 2. |
- Jones, Gareth, et al.
(författare)
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Phylogeny of new marine Dothideomycetes and Sordariomycetes from mangroves and deep-sea sediments
- 2020
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Ingår i: Botanica Marina. - : Walter de Gruyter GmbH. - 0006-8055 .- 1437-4323. ; 63:2, s. 155-181
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Tidskriftsartikel (refereegranskat)abstract
- This paper documents six new saprobic marine fungi and one new genus based on morphology and multi-gene phylogenies. Three Dothideomycetes, and members of the Pleosporales, are introduced: Pseudo-massariosphaeria triseptata sp. nov. was recognized as a mangrove species in Amniculicolaceae, and Salsuginea phoenicis sp. nov. was discovered as a second member of Salsugineaceae. A new genus Raghukumaria with Raghukumaria keshaphalae sp. nov., recovered from mangroves, is phylogenetically sister to Halomassarina and nests in the Trematosphaeriaceae. Three new species are referred to the Sordariomycetes: Coniochaeta marina (Coniochaetales, Coniochaetaceae) on driftwood; Fusicolla bharatavarshae (Hypocreales, Nectriaceae) is introduced with asexual and sexual morphs, on decayed mangrove wood of Avicennia marina; and Fusarium sedimenticola (Hypocreales, Nectriaceae) is new to the Fusarium solani species complex (FSSC) from deep-sea sediment.
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| 3. |
- Liu, Junwei, et al.
(författare)
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Polymer synergy for efficient hole transport in solar cells and photodetectors
- 2023
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Ingår i: Energy & Environmental Science. - : ROYAL SOC CHEMISTRY. - 1754-5692 .- 1754-5706.
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Tidskriftsartikel (refereegranskat)abstract
- Hole transport materials (HTMs) have greatly advanced the progress of solution-based electronic devices in the past few years. Nevertheless, most devices employing dopant-free organic HTMs can only deliver inferior performance. In this work, we introduced a novel "polymer synergy" strategy to develop versatile dopant-free polymer HTMs for quantum dot/perovskite solar cells and photodetectors. With this synergy strategy, the optical, electrical and aggregation properties of polymer HTMs can be modulated, resulting in complementary absorption, high hole mobility, favorable energy landscape and moderate aggregation. Moreover, a clear orientational transition was observed for the developed HTMs with a 9-fold increase in the face-on/edge-on ratio, providing a highway-like carrier transport for electronic devices, as revealed by in situ characterization and ultrafast transient absorption. With these benefits, the photovoltaic and photodetection performance of quantum dot devices were boosted from 11.8% to 13.5% and from 2.95 x 10(12) to 3.41 x 10(13) Jones (over a 10-fold increase), respectively. Furthermore, the developed polymer HTMs can also significantly enhance the photovoltaic and photodetection performance of perovskite devices from 15.1% to 22.7% and from 2.7 x 10(12) to 2.17 x 10(13)Jones with the same device structure, indicating their great application potential in the emerging optoelectronics.
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| 4. |
- Qin, Ru, et al.
(författare)
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Highly Stretchable Conjugated Polymer/Elastomer Blend Films with Sandwich Structure
- 2023
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Ingår i: Macromolecular rapid communications. - : WILEY-V C H VERLAG GMBH. - 1022-1336 .- 1521-3927.
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Tidskriftsartikel (refereegranskat)abstract
- The physical blending of high-mobility conjugated polymers with ductile elastomers provides a simple way to realize high-performance stretchable films. However, how to control the morphology of the conjugated polymer and elastomer blend film and its response to mechanical fracture processes during stretching are not well understood. Herein, a sandwich structure is constructed in the blend film based on a conjugated polymer poly[(5-fluoro-2,1,3-benzothiadiazole-4,7-diyl)(4,4-dihexadecyl-4H-cyclopenta[2,1-b:3,4-b & DPRIME;]dithiophene-2,6-diyl)(6-fluoro-2,1,3-benzothiadiazole-4,7-diyl)(4,4-dihexadecyl-4H-cyclopenta[2,1-b:3,4-b & DPRIME;]dithiophene-2,6-diyl)] (PCDTFBT) and an elastomer polystyrene-block-poly(ethylene-ran-butylene)-block-polystyrene (SEBS). The sandwich structure is composed of a PCDTFBT:SEBS mixed layer laminated with a PCDTFBT-rich layer at both the top and bottom surfaces. During stretching, the external strain energy can be effectively dissipated by the deformation of the crystalline PCDTFBT domains and amorphous SEBS phases and the recrystallization of the PCDTFBT chains. This endows the blend film with excellent ductility, with a large crack onset strain exceeding 1100%, and minimized the electrical degradation of the blend film at a large strain. This study indicates that the electrical and mechanical performance of conjugated polymer/elastomer blend films can be improved by manipulating their microstructure.
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| 5. |
- Agca, Can, et al.
(författare)
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Experimental and computational studies of melting of the spinel phase in the Fe-Al-O ternary system
- 2020
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Ingår i: Calphad. - : Elsevier. - 0364-5916 .- 1873-2984. ; 70
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Tidskriftsartikel (refereegranskat)abstract
- The melting behavior of spinel in the Fe-Al-O system at high temperatures (1500-1800 degrees C) was studied by a combination of experimental and computational investigations. Differential thermal analysis (DTA) at ultra-high temperatures coupled with cooling traces on CO2 laser-heated levitated samples provided melting temperatures and the heats of fusion of (Fe,Al)(3)O-4 spinel phases. The experimental results are in fair agreement with the predictions using a published CALPHAD description and areas for modeling improvement are identified. New insights into the melting of defect spinel are provided.
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| 6. |
- Chen, Zhipeng, et al.
(författare)
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Design, Synthesis, and Structure-Activity Relationship of N-Aryl-N'-(thiophen-2-yl) thiourea Derivatives as Novel and Specific Human TLR1/2 Agonists for Potential Cancer Immunotherapy
- 2021
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Ingår i: Journal of Medicinal Chemistry. - Washington, DC : American Chemical Society (ACS). - 0022-2623 .- 1520-4804. ; 64:11, s. 7371-7389
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Tidskriftsartikel (refereegranskat)abstract
- The previous virtual screening of ten million compounds yielded two novel nonlipopeptide-like chemotypes as TLR2 agonists. Herein, we present the chemical optimization of our initial hit, 1-phenyl-3-(thiophen-2-yl) urea, which resulted in the identification of SMU-C80 (EC50 = 31.02 ± 1.01 nM) as a TLR2-specific agonist with a 370-fold improvement in bioactivity. Mechanistic studies revealed that SMU-C80, through TLR1/2, recruits the adaptor protein MyD88 and triggers the NF-κB pathway to release cytokines such as TNF-α and IL-1β from human, but not murine, cells. To the best of our knowledge, it is the first species-specific TLR1/2 agonist reported until now. Moreover, SMU-C80 increased the percentage of T, B, and NK cells ex vivo and activated the immune cells, which suppressed cancer cell growth in vitro. In summary, we obtained a highly efficient and specific human TLR1/2 agonist that acts through the MyD88 and NF-κB pathway, facilitating cytokine release and the simultaneous activation of immune cells that in turn affects the apoptosis of cancer cells. © 2021 American Chemical Society
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| 7. |
- Feng, Kui, et al.
(författare)
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Fused Bithiophene Imide Dimer-Based n-Type Polymers for High-Performance Organic Electrochemical Transistors
- 2021
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Ingår i: Angewandte Chemie International Edition. - : WILEY-V C H VERLAG GMBH. - 1433-7851 .- 1521-3773. ; 60:45, s. 24198-24205
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Tidskriftsartikel (refereegranskat)abstract
- The development of n-type organic electrochemical transistors (OECTs) lags far behind their p-type counterparts. In order to address this dilemma, we report here two new fused bithiophene imide dimer (f-BTI2)-based n-type polymers with a branched methyl end-capped glycol side chain, which exhibit good solubility, low-lying LUMO energy levels, favorable polymer chain orientation, and efficient ion transport property, thus yielding a remarkable OECT electron mobility (mu(e)) of up to approximate to 10(-2) cm(2) V-1 s(-1) and volumetric capacitance (C*) as high as 443 F cm(-3), simultaneously. As a result, the f-BTI2TEG-FT-based OECTs deliver a record-high maximum geometry-normalized transconductance of 4.60 S cm(-1) and a maximum mu C* product of 15.2 F cm(-1) V-1 s(-1). The mu C* figure of merit is more than one order of magnitude higher than that of the state-of-the-art n-type OECTs. The emergence of f-BTI2TEG-FT brings a new paradigm for developing high-performance n-type polymers for low-power OECT applications.
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| 8. |
- Koyuncu, Anil, et al.
(författare)
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FixMiner : Mining relevant fix patterns for automated program repair
- 2020
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Ingår i: Empirical Software Engineering. - : Springer. - 1382-3256 .- 1573-7616. ; 25:3, s. 1980-2024
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Tidskriftsartikel (refereegranskat)abstract
- Patching is a common activity in software development. It is generally performed on a source code base to address bugs or add new functionalities. In this context, given the recurrence of bugs across projects, the associated similar patches can be leveraged to extract generic fix actions. While the literature includes various approaches leveraging similarity among patches to guide program repair, these approaches often do not yield fix patterns that are tractable and reusable as actionable input to APR systems. In this paper, we propose a systematic and automated approach to mining relevant and actionable fix patterns based on an iterative clustering strategy applied to atomic changes within patches. The goal of FixMiner is thus to infer separate and reusable fix patterns that can be leveraged in other patch generation systems. Our technique, FixMiner, leverages Rich Edit Script which is a specialized tree structure of the edit scripts that captures the AST-level context of the code changes. FixMiner uses different tree representations of Rich Edit Scripts for each round of clustering to identify similar changes. These are abstract syntax trees, edit actions trees, and code context trees. We have evaluated FixMiner on thousands of software patches collected from open source projects. Preliminary results show that we are able to mine accurate patterns, efficiently exploiting change information in Rich Edit Scripts. We further integrated the mined patterns to an automated program repair prototype, PAR(FixMiner), with which we are able to correctly fix 26 bugs of the Defects4J benchmark. Beyond this quantitative performance, we show that the mined fix patterns are sufficiently relevant to produce patches with a high probability of correctness: 81% of PAR(FixMiner)'s generated plausible patches are correct.
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| 9. |
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| 10. |
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| 11. |
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| 12. |
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| 13. |
- Lo, Sheng-Han, et al.
(författare)
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Rapid desolvation-triggered domino lattice rearrangement in a metal-organic framework
- 2020
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Ingår i: Nature Chemistry. - : Springer Science and Business Media LLC. - 1755-4330 .- 1755-4349. ; 12:1, s. 90-97
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Tidskriftsartikel (refereegranskat)abstract
- Topological transitions between considerably different phases typically require harsh conditions to collectively break chemical bonds and overcome the stress caused to the original structure by altering its correlated bond environment. In this work we present a case system that can achieve rapid rearrangement of the whole lattice of a metal-organic framework through a domino alteration of the bond connectivity under mild conditions. The system transforms from a disordered metal-organic framework with low porosity to a highly porous and crystalline isomer within 40s following activation (solvent exchange and desolvation), resulting in a substantial increase in surface area from 725 to 2,749m(2)g(-1). Spectroscopic measurements show that this counter-intuitive lattice rearrangement involves a metastable intermediate that results from solvent removal on coordinatively unsaturated metal sites. This disordered-crystalline switch between two topological distinct metal-organic frameworks is shown to be reversible over four cycles through activation and reimmersion in polar solvents. A disordered metal-organic framework converts into a more porous, crystalline phase within 40s following solvent exchange and desolvation. The rapid domino rearrangement of the whole lattice, which involves carboxylate migration on coordinatively unsaturated metal sites, is accompanied by a substantial increase in surface area.
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| 14. |
- Nie, Man, et al.
(författare)
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The dual role of CD70 in B‐cell lymphomagenesis
- 2022
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Ingår i: Clinical and Translational Medicine. - : John Wiley & Sons. - 2001-1326. ; 12:12
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Tidskriftsartikel (refereegranskat)abstract
- BackgroundCD70 is a costimulatory molecule that is transiently expressed on a small set of activated lymphocytes and is involved in T-cell-mediated immunity. However, the role of CD70 in B-cell malignancies remains controversial.MethodsWe investigated the clinical relevance of CD70 genetic alterations and its protein expression in two diffuse large B-cell lymphoma (DLBCL) cohorts with different ethnic backgrounds. We also performed transcriptomic analysis to explore the role of CD70 alterations in tumour microenvironment. We further tested the blockade of CD70 in combination with PD-L1 inhibitor in a murine lymphoma model.ResultsWe showed that CD70 genetic aberrations occurred more frequently in the Chinese DLBCL cohort (56/233, 24.0%) than in the Swedish cohort (9/84, 10.8%), especially in those with concomitant hepatitis B virus (HBV) infection. The CD70 genetic changes in DLBCL resulted in a reduction/loss of protein expression and/or CD27 binding, which might impair T cell priming and were independently associated with poor overall survival. Paradoxically, we observed that over-expression of CD70 protein was also associated with a poor treatment response, as well as an advanced disease stage and EBV infection. More exhausted CD8+ T cells were furthermore identified in CD70 high-expression DLBCLs. Finally, in a murine lymphoma model, we demonstrated that blocking the CD70/CD27 and/or PD1/PD-L1 interactions could reduce CD70+ lymphoma growth in vivo, by directly impairing the tumour cell proliferation and rescuing the exhausted T cells.ConclusionsOur findings suggest that CD70 can play a role in either tumour suppression or oncogenesis in DLBCL, likely via distinct immune evasion mechanisms, that is, impairing T cell priming or inducing T cell exhaustion. Characterisation of specific dysfunction of CD70 in DLBCL may thus provide opportunities for the development of novel targeted immuno-therapeutic strategies.
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| 15. |
- Palmer, Nathan, et al.
(författare)
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A novel function for CDK2 activity at meiotic crossover sites
- 2020
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Ingår i: PLoS Biology. - : Public Library of Science (PLoS). - 1545-7885. ; 18:10
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Tidskriftsartikel (refereegranskat)abstract
- Genetic diversity in offspring is induced by meiotic recombination, which is initiated between homologs at >200 sites originating from meiotic double-strand breaks (DSBs). Of this initial pool, only 1-2 DSBs per homolog pair will be designated to form meiotic crossovers (COs), where reciprocal genetic exchange occurs between parental chromosomes. Cyclin-dependent kinase 2 (CDK2) is known to localize to so-called "late recombination nodules" (LRNs) marking incipient CO sites. However, the role of CDK2 kinase activity in the process of CO formation remains uncertain. Here, we describe the phenotype of 2 Cdk2 point mutants with elevated or decreased activity, respectively. Elevated CDK2 activity was associated with increased numbers of LRN-associated proteins, including CDK2 itself and the MutL homolog 1 (MLH1) component of the MutLγ complex, but did not lead to increased numbers of COs. In contrast, reduced CDK2 activity leads to the complete absence of CO formation during meiotic prophase I. Our data suggest an important role for CDK2 in regulating MLH1 focus numbers and that the activity of this kinase is a key regulatory factor in the formation of meiotic COs.
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| 16. |
- Pan, Kui, et al.
(författare)
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Monolithically and Vertically Integrated LED-on-FET Device Based on a Novel GaN Epitaxial Structure
- 2023
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Ingår i: IEEE Transactions on Electron Devices. - 1557-9646 .- 0018-9383. ; 70:12, s. 6393-6398
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Tidskriftsartikel (refereegranskat)abstract
- Optoelectronic devices, such as light-emitting diodes (LEDs), based on GaN-based semiconductor compounds are widely used for their advantages of long life, high reliability, and low energy consumption. The persistent challenge is integrating LED with transistors to achieve smaller size, lighter weight, higher speed, and more reliable optoelectronic integrated circuits. Here, we report monolithically and vertically integrated LED-on-FET devices fabricated on a novel GaN epitaxial structure. The designed device structure and fabrication process are simple. It also eliminates the extra area occupied by the transistor, and the shared n-GaN layer between the LED and FET reduces interconnect resistance and improves reliability. The measured threshold voltage (V-Th) of the LED-on-FET device is extrapolated as 3.9 V at the voltage (V-DD) of 5 V, and V-Th decreases with the increase of V-DD . More importantly, the gate voltage (V-GS) shows good performance in modulated electroluminescence (EL) intensity and switching capability of the LED. The integrated LED efficiently emits light modulation with a wavelength of 440 nm at V-DD= 9 V and V-GS=4-9 V (step = 1 V), which are necessary for devices in applications, such as displays and smart lighting. This epitaxy structure and integration scheme is promising in achieving large-scale optoelectronic integrated circuits, such as the next-generation micro-LED and nano-LED with super compact integrated drivers.
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| 17. |
- Pecori, Riccardo, et al.
(författare)
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ADAR1-mediated RNA editing promotes B cell lymphomagenesis
- 2023
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Ingår i: iScience. - : Cell Press. - 2589-0042. ; 26:6
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Tidskriftsartikel (refereegranskat)abstract
- Diffuse large B cell lymphoma (DLBCL) is one of the most common types of aggressive lymphoid malignancies. Here, we explore the contribution of RNA editing to DLBCL pathogenesis. We observed that DNA mutations and RNA editing events are often mutually exclusive, suggesting that tumors can modulate pathway outcomes by altering sequences at either the genomic or the transcriptomic level. RNA editing targets transcripts within known disease-driving pathways such as apoptosis, p53 and NF-kappa B signaling, as well as the RIG-I-like pathway. In this context, we show that ADAR1-mediated editing within MAVS transcript positively correlates with MAVS protein expression levels, associating with increased interferon/NF-kappa B signaling and T cell exhaustion. Finally, using targeted RNA base editing tools to restore editing within MAVS 3 ' UTR in ADAR1-deficient cells, we demonstrate that editing is likely to be causal to an increase in downstream signaling in the absence of activation by canonical nucleic acid receptor sensing.
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| 18. |
- Qiao, Guodong, et al.
(författare)
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Quantitative assessment of the effect of in-situ stresses on blast-induced damage to rock
- 2023
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Ingår i: Computers & structures. - : Elsevier Ltd. - 0045-7949 .- 1879-2243. ; 287
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Tidskriftsartikel (refereegranskat)abstract
- In-situ stress significantly affects rock blast damage but there is a paucity of quantitative assessments of damage evolution in rocks affected by confining pressure. The present paper analyses the effect of envelope pressure on blast-induced rock damage through theoretical analysis and numerical simulations. Damage clouds obtained from numerical simulations are processed using image processing techniques. The concept of the damage variable () is proposed to facilitate the presentation of the image processing results. The damage variable is found to be negatively correlated with the hydrostatic pressure () at the same moment, in equiaxial in-situ stress fields. In contrast, in anisotropic in-situ stress fields, is not negatively correlated with due to the presence of hoop tensile stresses in the rock. The mathematical relationship between and in equiaxial and anisotropic stress fields are established. An anisotropic damage variable () is introduced to describe the effect of the anisotropy ratio () on rock damage, which is found to increase with increasing values of . The sharp increase in equal to 4 and 5 is explained in terms of the state of the rock stress distribution under static loading. This study provides insights into the effect of in situ stress on rock blast damage and presents new approaches for analyzing and presenting the data.
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| 19. |
- Qiao, Guodong, et al.
(författare)
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Theoretical analysis and engineering application of controllable shock wave technology for enhancing coalbed methane in soft and low-permeability coal seams
- 2024
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Ingår i: International Journal of Coal Science & Technology. - 2095-8293 .- 2198-7823. ; 11:1
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Tidskriftsartikel (refereegranskat)abstract
- Coalbed methane (CBM) is a significant factor in triggering coal and gas outburst disaster, while also serving as a clean fuel. With the increasing depth of mining operations, coal seams that exhibit high levels of gas content and low permeability have become increasingly prevalent. While controllable shockwave (CSW) technology has proven effective in enhancing CBM in laboratory settings, there is a lack of reports on its field applications in soft and low-permeability coal seams. This study establishes the governing equations for stress waves induced by CSW. Laplace numerical inversion was employed to analyse the dynamic response of the coal seam during CSW antireflection. Additionally, quantitative calculations were performed for the crushed zone, fracture zone, and effective CSW influence range, which guided the selection of field test parameters. The results of the field test unveiled a substantial improvement in the gas permeability coefficient, the average rate of pure methane flowrate, and the mean gas flowrate within a 10 m radius of the antireflection borehole. These enhancements were notable, showing increases of 3 times, 13.72 times, and 11.48 times, respectively. Furthermore, the field test performed on the CSW antireflection gas extraction hole cluster demonstrated a noticeable improvement in CBM extraction. After antireflection, the maximum peak gas concentration and maximum peak pure methane flow reached 71.2% and 2.59 m3/min, respectively. These findings will offer valuable guidance for the application of CSW antireflection technology in soft and low-permeability coal seams.
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| 20. |
- Ren, Weicheng, et al.
(författare)
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Genetic and transcriptomic analyses of diffuse large B-cell lymphoma patients with poor outcomes within two years of diagnosis
- 2024
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Ingår i: Leukemia. - : Springer Nature. - 0887-6924 .- 1476-5551. ; 38:2, s. 438-441
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Tidskriftsartikel (refereegranskat)abstract
- Despite the improvements in clinical outcomes for DLBCL, a significant proportion of patients still face challenges with refractory/relapsed (R/R) disease after receiving first-line R-CHOP treatment. To further elucidate the underlying mechanism of R/R disease and to develop methods for identifying patients at risk of early disease progression, we integrated clinical, genetic and transcriptomic data derived from 2805 R-CHOP-treated patients from seven independent cohorts. Among these, 887 patients exhibited R/R disease within two years (poor outcome), and 1918 patients remained in remission at two years (good outcome). Our analysis identified four preferentially mutated genes (TP53, MYD88, SPEN, MYC) in the untreated (diagnostic) tumor samples from patients with poor outcomes. Furthermore, transcriptomic analysis revealed a distinct gene expression pattern linked to poor outcomes, affecting pathways involved in cell adhesion/migration, T-cell activation/regulation, PI3K, and NF-kappa B signaling. Moreover, we developed and validated a 24-gene expression score as an independent prognostic predictor for treatment outcomes. This score also demonstrated efficacy in further stratifying high-risk patients when integrated with existing genetic or cell-of-origin subtypes, including the unclassified cases in these models. Finally, based on these findings, we developed an online analysis tool (https://lymphprog.serve.scilifelab.se/app/lymphprog) that can be used for prognostic prediction for DLBCL patients.
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| 21. |
- Skripnyak, Natalia, 1991-
(författare)
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Theoretical description of Ti and Ti alloys from first principles
- 2020
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Doktorsavhandling (övrigt vetenskapligt/konstnärligt)abstract
- Modern world is known for many advanced technologies and solutions to complex problems. Technical progress runs at high speed. In order to most effectively use materials, given to us by Nature, it is important to know their properties. To do laboratory experiments is often too expensive and time consuming. Therefore, it is very important to possess the knowledge and capabilities of studying materials properties without actual experiments. I use different methods based on the laws of Quantum mechanics to conduct my investigations. In this work I studied from first principles properties of titanium and titanium alloys that are of potential interest for various applications. Titanium was chosen because of its unique properties, which are both useful and reveal interesting physics. First, I investigated elastic properties using density functional theory (DFT) in different implementations, such as the projector augmented wave (PAW) and the exact muffin-tin orbitals (EMTO) methods. The single crystal’s elastic constants Cαβ of pure Ti, Ti-V, and Ti-Ni-Al alloys were obtained by calculating the total energy as a function of appropriate strains or stress-strain relations. Disordered substitutional alloys were modeled using a special quasi-random structure (SQS) technique combined with PAW as well as the coherent potential approximation (CPA) combined with EMTO. The concentration dependence of Cαβ and also the family of material characteristics, such as Young’s modulus E, bulk modulus B, shear modulus G, Cauchy pressure Pc, Pugh’s coefficient k, and Poisson’s coefficient ν for the TiV system were estimated and discussed. The elastic properties of alloys in the Ni-Al- Ti system were also calculated and analyzed, as well as the temperaturedependent elastic constants of pure Ti. The influence of the amount of V on the mechanical phases stability of body-centered cubic (bcc) Ti-V alloys was studied. It was found that Ti-rich Ti-V alloys are mechanically unstable in the bcc phase, but at higher concentration of V in the system the mechanical stability is increased. It was found that the Ni-Al-Ti system is mechanically stable in accordance with the requirements of mechanical stability for a cubic crystal. The first-principles calculations yielded solution enthalpies for B2 and bcc solid solution alloys. The enthalpies of bcc Ti-V alloys were calculated from first principles at 0 and 1300 K as a function of concentration using static and molecular dynamics simulations. The enthalpy curves for the B2 Ti-V alloys were described as a function of the V concentration by using the calculated solution enthalpies. The enthalpies of the β-phase Ti-V alloys decrease with increasing concentration of vanadium in the range from 0 to 1. Next, selfdiffusion in pure Ti was studied at high temperature using classical and ab initio molecular dynamics. We reveled a physical mechanism entailing a rapid collective movement of numerous (from two to dozens) neighboring titanium atoms along tangled closed-loop paths in defectfree crystal regions. Further, we addressed the effect of atomic relaxations on the formation enthalpy and the size of the tetra and octa voids in the body-centered cubic (bcc) high entropy alloys (HEA), where one of the principal elements is Ti. These are the alloys with 5 different components in equal proportions, which recently become the objects of extensive research due to their interesting properties, such as, for example, combined toughness and plasticity as well as corrosion resistance. We found that the relaxations are crucial and can change the energetically preferable distribution of elements in the periodic bcc lattice from segregated to random-alloy-like. The tetra and octa voids in HEAs can accommodate interstitial impurities that can be of interest to improve the alloy properties. We found that the distribution of void volumes due to atomic relaxations can be described by a set of Gaussians, whose number depends on the type of the void and the atomic distribution (random vs segregated). It could also be important that the largest volumes of the voids due to atomic relaxations are increased by nearly 25%.
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| 22. |
- Su, Yueling, et al.
(författare)
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Carrier Generation Engineering toward 18% Efficiency Organic Solar Cells by Controlling Film Microstructure
- 2022
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Ingår i: Advanced Energy Materials. - : WILEY-V C H VERLAG GMBH. - 1614-6832 .- 1614-6840. ; 12:19
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Tidskriftsartikel (refereegranskat)abstract
- The single bulk-heterojunction active layer based on non-fullerene acceptors (NFAs) has dominated the power conversional efficiencies above 18% in state-of-the-art organic solar cells (OSCs). However, a deep understanding of the relationship between charge carrier process and film microstructure remains unclear for emerging NFA OSCs. Herein, with the superstar PM6:Y6 blend as a model, the charge generation process in active layers is successfully manipulated by designing three different film microstructures, and they are correlated with the final photovoltaic performance in OSC devices. The amount of intermediate intra-moiety excited states from the nanoscale Y6 aggregates can be effectively enhanced by controlling the phase separation domains and film crystallinity in the bicontinuous PM6:Y6 networks. This robustly improves the hole transfer, and thus promotes charge generation. As a result, the optimal films show superior device performance, that is, the high efficiencies of 16.53% and 17.98% for PM6:Y6- and D18:Y6-based single junction OSCs, respectively. The results presented here give a rational guide for optimizing the charge carrier process through controlling morphological microstructures toward high-performance NFA OSCs.
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| 23. |
- Su, Yueling, et al.
(författare)
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High-efficiency organic solar cells processed from a halogen-free solvent system
- 2023
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Ingår i: Science in China Series B. - : SCIENCE PRESS. - 1674-7291 .- 1869-1870. ; 66:8, s. 2380-2388
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Tidskriftsartikel (refereegranskat)abstract
- The use of non-halogenated solvents for the green manufacture of high-efficiency organic solar cells (OSCs) is important for their future application. However, the power conversion efficiency (PCE) of the non-halogenated solvent processed OSCs is generally lower than their halogenated counterpart due to the poor film microstructure caused by the solubility issue. Herein, we propose a halogen-free solvent system to optimize film microstructure of the photovoltaic blend based on the polymer donor D18 and small-molecule acceptor (SMA) L8-BO towards high-efficiency OSCs. The solvent system is consisted of a main solvent carbon disulfide and an additive paraxylene, where the former ensures the good solution-processability and promotes the solution aggregation of L8-BO, and the latter can finely control the phase-separation process by selectively dissolving the SMA. This solvent combination robustly produces a high-quality active layer, i.e., the bicontinuous networks of donor and acceptor with nano-sized phase-separation and strong & pi;-& pi; stacking. With the effective charge generation, transport and collection, the resulting device from the non-halogenated solvent system shows a high PCE of 17.50%, which is comparable to that of the device prepared from the halogenated solvent chloroform (ca. 17.11%). This article proposes a new strategy for the green fabrication of high-efficiency OSCs to accelerate their industrialization.
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| 24. |
- Wang, Liu, et al.
(författare)
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Development and applicability analyses of ADS-4 entrainment model in large advanced PWR
- 2020
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Ingår i: Nuclear Engineering and Design. - : ELSEVIER SCIENCE SA. - 0029-5493 .- 1872-759X. ; 356
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Forskningsöversikt (refereegranskat)abstract
- Two new models of liquid entrainment through a vertical tee branch are proposed based on theoretical analyses and experimental data, which can well predict the test results of the prototype facility of CAP1400 and the scaled down facility of AP1000. Moreover, in order to verify the applicability of the new entrainment models, these models are implemented to RELAP5 through the safety analyses with a 2 in. cold leg SBLOCA in AP1000 comparing with the original RELAP5. The contrastive results show that the RELAP5 with proposed entrainment models has more reasonable results. In addition, the modified RELAP5 can calculate less primary coolant inventory which is more conservative. Besides, the less coolant inventory is accord with the beyond design basis accident test of APEX facility (Advanced Plant Experiment). Therefore, the proposed entrainment models are more appropriate for the ADS-4 entrainment safety analyses in large advanced PWR.
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| 25. |
- Wang, Shuying, et al.
(författare)
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Application of geopolymers for treatment of industrial solid waste containing heavy metals: State-of-the-art review
- 2023
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Ingår i: Journal of Cleaner Production. - : Elsevier BV. - 0959-6526. ; 390
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Forskningsöversikt (refereegranskat)abstract
- Metallurgy, mineral processing, waste disposal, and other industries produce large amounts of industrial solid waste containing heavy metals (ISWCHM), which poses a serious threat to the ecological environment. Geopolymers are aluminosilicate inorganic polymers that have the advantages of high strength, good corrosion resistance, and low carbon emission during production. The use of ISWCHM to prepare geopolymers can simultaneously utilize solid waste resources and solidify heavy metals. In this paper, the latest research progress in the preparation of geopolymers from ISWCHM is reviewed, including the preparation techniques, application and solidification/stabilization mechanisms of heavy metals. In addition, we analyze existing research problems and provide an outlook on future research and development directions.
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| 26. |
- Zeng, Yijin, et al.
(författare)
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Numerical simulation of fluid injection-induced fault slip in heterogeneous shale formations
- 2021
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Ingår i: Computers and geotechnics. - : Elsevier BV. - 0266-352X .- 1873-7633. ; 134, s. 104120-104120
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Tidskriftsartikel (refereegranskat)abstract
- We study the impact of reservoir heterogeneity on fault slip in shale reservoirs subject to hydraulic stimulation. We construct a two-dimensional numerical model representing the horizontal cross-section of a faulted heterogeneous shale formation and simulate coupled hydro-mechanical processes in the system during and after high-pressure fluid injection. We conceptualize the natural fault as a geological composite consisting of a fault core and a damage zone that involves a set of subsidiary fractures parallel to the fault strike. We couple the solid deformation and fault displacement with the Darcy flow based on poro-elasticity principles and hydro-mechanical constitutive relations. The heterogeneous nature of the permeability field of the shale reservoir is mimicked as a random field governed by a log-normal probability density function and prescribed correlation lengths. We elucidate the linkage between fault slip and fluid flow field, permitting the capture of the spatio-temporal evolution of preferential flow channels and their consequences on fault slip and induced seismicity. We report a significant role of reservoir heterogeneity in fault reactivation when the hydraulic fracture is away from the fault but at a distance smaller than the correlation length. The results of our research have important implications for many fluid injection-related geoengineering activities.
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| 27. |
- Zhang, Qian, et al.
(författare)
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Preparation and hydration of industrial solid waste—cement blends: A review
- 2022
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Ingår i: International Journal of Minerals, Metallurgy and Materials. - : Springer Science and Business Media LLC. - 1869-103X .- 1674-4799. ; 29:12, s. 2106-2116
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Forskningsöversikt (refereegranskat)abstract
- Industrial solid waste (ISW)—cement blends have the advantages of low carbon, low energy consumption, and low pollution, but their clinker replacement level in low carbon cement is generally low. To address this challenge, this study considers the latest progress and development trends in the ISW—cement blend research, focusing on the activation of ISWs, the formation of ISW—cement blends, and their associated hydration mechanisms. After the mechanical activation of ISWs, the D50 (average size) typically drops below 10 µm, and the specific surface area increases above 350 m2/kg. Thermal activation can increase the glassy-phase content and reactivity of ISWs, where the coal gangue activation temperature is usually set at 400–1000°C. Furthermore, the roles of ISWs in the hydration of ISW—cement blends are divided into physical and chemical roles. The physical action of ISWs usually acts in the early stage of the hydration of ISW—cement blends. Subsequently, ISWs participate in the hydration reaction of ISW—cement blends to generate products, such as C—(A)—S—H gels. Moreover, alkali activation affects the hydration kinetics of ISW—cement blends and modifies the proportion of gels. Environmental impacts and costs of ISW—cement blends have also been discussed to guide stakeholders in selecting sustainable ISWs.
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| 28. |
- Zheng, Lu, et al.
(författare)
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Potential treatment methods targeting 2019-nCoV infection
- 2020
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Ingår i: European Journal of Medicinal Chemistry. - : Elsevier BV. - 0223-5234 .- 1768-3254. ; 205
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Forskningsöversikt (refereegranskat)abstract
- The novel coronavirus, 2019-nCoV, has quickly spread across the world and pose serious threat to public health because it can infect people very easily. The major clinical symptoms of 2019-nCoV infection include fever, dry cough, myalgia, fatigue, and diarrhea. The 2019-nCoV belongs to the betacoronavirus family, and gene sequencing results demonstrate that it is a single-stranded RNA virus, closely related to Severe Acute Respiratory Syndrome CoV (SARS-CoV) and Middle East Respiratory Syndrome CoV (MERS-CoV). It has been observed that the virus invades human body mainly through binding to angiotensin-converting enzyme 2 (ACE2) receptors similar to SARS-CoV and the main protease (Mpro) acts as a critical protease for digesting the polyprotein into functional polypeptides during the replication and transcription process of 2019-nCoV. In this review, we summarized the real-time information of 2019-nCoV treatment methods and mainly focused on the chemical drugs including lopinavir/ritonavir, chloroquine, hydroxychloroquine, arbidol, remdesivir, favipiravir and other potential innovative active molecules. Their potential targets, activity, clinical status and side effects are described. In addition, Traditional Chinese Medicine (TCM), Convalescent plasma therapy (CPT) and biological reagents available, as well as the promising vaccine candidates against 2019-nCoV are also discussed.
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