| 1. |
- Li, Yanting, et al.
(författare)
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Fine-Tuning of Atomic Energies in Relativistic Multiconfiguration Calculations
- 2023
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Ingår i: Atoms. - : MDPI. - 2218-2004. ; 11:4
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Tidskriftsartikel (refereegranskat)abstract
- Ab initio calculations sometimes do not reproduce the experimentally observed energy separations at a high enough accuracy. Fine-tuning of diagonal elements of the Hamiltonian matrix is a process which seeks to ensure that calculated energy separations of the states that mix are in agreement with experiment. The process gives more accurate measures of the mixing than can be obtained in ab initio calculations. Fine-tuning requires the Hamiltonian matrix to be diagonally dominant, which is generally not the case for calculations based on jj-coupled configuration state functions. We show that this problem can be circumvented by a method that transforms the Hamiltonian in jj-coupling to a Hamiltonian in LSJ-coupling for which fine-tuning applies. The fine-tuned matrix is then transformed back to a Hamiltonian in jj-coupling. The implementation of the method into the General Relativistic Atomic Structure Package is described and test runs to validate the program operations are reported. The new method is applied to the computation of the 2s(21)S(0)-2s2p(1,3)P(1) transitions in C III and to the computation of Rydberg transitions in B I, for which the 2s(2)p(22)S(1/2) perturber enters the 2s(2)ns(2)S(1/2) series. Improved convergence patterns and results are found compared with ab initio calculations.
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| 2. |
- Li, Yanting, et al.
(författare)
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Performance Tests and Improvements on the rmcdhf and rci Programs of GRASP
- 2023
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Ingår i: Atoms. - : MDPI. - 2218-2004. ; 11:1
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Tidskriftsartikel (refereegranskat)abstract
- The latest published version of GRASP (General-purpose Relativistic Atomic Structure Package), i.e., GRASP2018, retains a few suboptimal subroutines/algorithms, which reflect the limited memory and file storage of computers available in the 1980s. Here we show how the efficiency of the relativistic self-consistent-field (SCF) procedure of the multiconfiguration-Dirac-Hartree-Fock (MCDHF) method and the relativistic configuration-interaction (RCI) calculations can be improved significantly. Compared with the original GRASP codes, the present modified version reduces the CPU times by factors of a few tens or more. The MPI performances for all the original and modified codes are carefully analyzed. Except for diagonalization, all computational processes show good MPI scaling.
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| 3. |
- Cao, Wei, et al.
(författare)
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Interaction With Social Robots : Improving Gaze Toward Face but Not Necessarily Joint Attention in Children With Autism Spectrum Disorder
- 2019
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Ingår i: Frontiers in Psychology. - : FRONTIERS MEDIA SA. - 1664-1078. ; 10
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Tidskriftsartikel (refereegranskat)abstract
- It is widely recognized that robot-based interventions for autism spectrum disorders (ASD) hold promise, but the question remains as to whether social humanoid robots could facilitate joint attention performance in children with ASD. In this study, responsive joint attention was measured under two conditions in which different agents, a human and a robot, initiated joint attention via video. The participants were 15 children with ASD (mean age: 4.96 +/- 1.10 years) and 15 typically developing (TD) children (mean age: 4.53 +/- 0.90 years). In addition to analyses of fixation time and gaze transitions, a longest common subsequence approach (LCS) was employed to compare participants' eye movements to a predefined logical reference sequence. The fixation of TD toward agent's face was earlier and longer than children with ASD. Moreover, TD showed a greater number of gaze transitions between agent's face and target, and higher LCS scores than children with ASD. Both groups showed more interests in the robot's face, but the robot induced a lower proportion of fixation time on the target. Meanwhile participants showed similar gaze transitions and LCS results in both conditions, suggesting that they could follow the logic of the joint attention task induced by the robot as well as human. We have discussed the implications for the effects and applications of social humanoid robots in joint attention interventions.
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| 4. |
- Han, Yanting, et al.
(författare)
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Green preparation of antibacterial shape memory foam based on bamboo cellulose nanofibril and waterborne polyurethane for adaptive relief of plantar pressure
- 2024
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Ingår i: International Journal of Biological Macromolecules. - : Elsevier BV. - 0141-8130 .- 1879-0003. ; 256
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Tidskriftsartikel (refereegranskat)abstract
- This study developed an aqueous solution blending and freeze-drying method to prepare an antibacterial shape memory foam (WPPU/CNF) based on waterborne PHMG-polyurethane and cellulose nanofibers derived from bamboo in response to the increasing demand for environmentally friendly, energy conserving, and multifunctional foams. The obtained WPPU/CNF composite foam has a highly porous network structure with well-dispersed CNFs forming hydrogen bonds with the WPPU matrix, which results in a stable and rigid cell skeleton with enhanced mechanical properties (80 KPa) and anti-abrasion ability. The presence of guanidine in the polyurethane chain endowed the WPPU/CNF composite foam with an instinctive and sustained antibacterial ability against Escherichia coli and Staphylococcus aureus. The WPPU/CNF composite foam exhibited a water-sensitive shape memory function in a cyclic shape memory program because of the chemomechanical adaptability of the hydrogen-bonded network of CNFs in the elastomer matrix. The shape-fixation ratio for local compression reached 95 %, and the shape-recovery rate reached 100 %. This allows the WPPU/CNF pad prototype to reversibly adjust the undulation height to adapt to plantar ulcers, which can reduce the local plantar pressure by 60 %. This study provides an environmentally friendly strategy for cellulose-based composite fabrication and enriches the design and application of intelligent foam devices.
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| 5. |
- Li, Feng, et al.
(författare)
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Coating of Phosphide Catalysts on p-Silicon by a Necking Strategy for Improved Photoelectrochemical Characteristics in Alkaline Media
- 2021
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Ingår i: ACS Applied Materials and Interfaces. - : American Chemical Society (ACS). - 1944-8244 .- 1944-8252. ; 13:17, s. 20185-20193
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Tidskriftsartikel (refereegranskat)abstract
- The methodology of coating electrocatalysts on semiconductor substrates is critical for the catalytic performance of photoelectrochemical electrodes. A weakly bound coating leads to orders of magnitude lower efficiency and reliability compared to those required to meet the commercial demand. Herein, a facile strategy based on the hydrolysis of TiCl4 is developed to solve the coating issue. Mesoporous tungsten phosphide (WP) particles were spin-coated and affixed onto TiO2-protected planar p-Si by the formation of a TiO2 necking layer between the catalyst particles and the substrates. Under 1 sun illumination, the as-prepared WP/TiO2/Si photocathode yields a saturated current density of -35 mA cm(-2) and a durability of over 110 h with a current density over -15 mA cm(-2) at 0 V versus a reversible hydrogen electrode in a 1.0 M KOH solution, which is among the state-of-the-art performances of commercial planar Si-based photocathodes. The Kelvin probe force microscopy results suggest the successive transfer of photoelectrons from Si to TiO2 and WP. The as-formed TiO2 necking layer plays the key role in ensuring the surface catalytic activity and durability. This necking strategy is also applicable for coating other transition-metal phosphides, for example, MoP and FeP, thus offering a practical approach to meet the commercial requirement of low-cost, highly efficient, and durable photoelectrodes.
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| 6. |
- Li, Yanting, et al.
(författare)
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Independently Optimized Orbital Sets in GRASP : The Case of Hyperfine Structure in Li I
- 2023
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Ingår i: Atoms. - : MDPI. - 2218-2004. ; 11:1
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Tidskriftsartikel (refereegranskat)abstract
- In multiconfiguration Dirac-Hartree-Fock (MCDHF) calculations, there is a strong coupling between the localization of the orbital set and the configuration state function (CSF) expansion used to determine it. Furthermore, it is well known that an orbital set resulting from calculations, including CSFs describing core-core correlation and other effects, which aims to lower the weighted energies of a number of targeted states as much as possible, may be inadequate for building CSFs that account for correlation effects that are energetically unimportant but decisive for computed properties, e.g., hyperfine structures or transition rates. This inadequacy can be traced in irregular or oscillating convergence patterns of the computed properties as functions of the increasing orbital set. In order to alleviate the above problems, we propose a procedure in which the orbital set is obtained by merging several separately optimized, and mutually non-orthogonal, orbital sets. This computational strategy preserves the advantages of capturing electron correlation on the total energy through the variational MCDHF method and allows to target efficiently the correlation effects on the considered property. The orbital sets that are merged are successively orthogonalized against each other to retain orthonormality. The merged orbital set is used to build CSFs that efficiently lower the energy and also adequately account for the correlation effects that are important for the property. We apply the procedure to compute the hyperfine structure constants for the 1s(2)2s (2)S1/2 and 1s(2)2p (2Po)(1/2, 3/2) states in Li-7 and show that it leads to considerably improved convergence patterns with respect to the increasing orbital set compared to standard calculations based on a single orbital set, energy optimized in the variational procedure. The perspectives of the new procedure are discussed in a broader context in the summary.
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| 7. |
- Liu, Kaifei, et al.
(författare)
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Regulatory role of Golgi brefeldin A resistance factor-1 in amyloid precursor protein trafficking, cleavage and Aβ formation
- 2019
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Ingår i: Journal of Cellular Biochemistry. - Hoboken : John Wiley & Sons. - 0730-2312 .- 1097-4644. ; 120:9, s. 15604-15615
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Tidskriftsartikel (refereegranskat)abstract
- β-amyloid peptide (Aβ) deposition derived from sequential cleavage of the amyloid precursor protein (APP) through the amyloidogenic pathway is an important characteristic feature of Alzheimer's disease (AD). During this process, cellular trafficking plays a crucial role. A large Sec7-domain containing ADP-ribosylation factor guanine nucleotide exchange factor (ARF-GEF), Golgi brefeldin A resistance factor 1 (GBF1) has been reported to initiate the ADP-ribosylation factor (Arf) activation cascade at trans-Golgi network, which plays a crucial function at the endoplasmic reticulum-Golgi interface. In this study, we investigated the role of GBF1 in APP transmembrane transport and Aβ formation. Using APP/PS1 (presenilin 1) overexpressing transgenic mice, we demonstrate that GBF1 has upregulated the expression of APP, indicating a role for GBF1 in APP physiological process. Knocking down of GBF1 using small interfering has significantly increased the intracellular but not the surface expression of APP. In contrast, overexpression of wild-type (WT) and guanine nucleotide exchange factor (GEF) in the activated form but not the GEF deficient mutation induced continuous activation of GBF1, which subsequently increased the surface level of APP. Interestingly, inhibition of GBF1 by c(BFA) also impaired APP trafficking and induced endoplasmic reticulum (ER) stress in SH-SY5Y cells. Our results thus for identified the role of GBF1 in APP trafficking and cleavage, and provide evidence for GBF1 as a possible therapeutic target in AD. © 2019 Wiley Periodicals, Inc.
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| 8. |
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| 9. |
- Wu, Yunzhen, et al.
(författare)
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Beyond d Orbits : Steering the Selectivity of Electrochemical CO(2)Reduction via Hybridized sp Band of Sulfur-Incorporated Porous Cd Architectures with Dual Collaborative Sites
- 2020
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Ingår i: Advanced Energy Materials. - : Wiley. - 1614-6832 .- 1614-6840. ; 10:45
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Tidskriftsartikel (refereegranskat)abstract
- Electrochemical CO(2)reduction is regarded as a promising strategy for the sustainable conversion of greenhouse gas. However, it still remains a significant challenge to manipulate the selectivity and activity. Herein, amorphous and porous Cd modified by sulfur (P-Cd|S) is synthesized by a p-block sulfur dopant. In comparison with unmodified Cd metal, the P-Cd|S architecture exhibits superior activity for selective CO generation, indicating that the sulfur dopant enables a selectivity shift from formic acid to CO. The high selectivity of P-Cd|S is partially ascribed to the local alkalization and suppression of hydrogen evolution as indicated by the finite element analysis. In-depth mechanistic investigations by operando Raman, Infrared, and X-ray photoelectron spectroscopy in combination with theory calculations indicate that the covalently hybridized sp band system with dual collaborative sites (Cd(delta)(+)and S-delta(-)) gives rise to a strong interplay with CO(2)molecules and carbonaceous species, leading to the natural elimination of linear correlation among intermediates binding for d-band metals and the convenient modulation of selectivity toward CO versus HCOOH.
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| 10. |
- Xu, Yanting, et al.
(författare)
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Targeted inhibition of ATP5B gene prevents bone erosion in collagen-induced arthritis by inhibiting osteoclastogenesis.
- 2021
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Ingår i: Pharmacological Research. - : Elsevier BV. - 1043-6618 .- 1096-1186. ; 165
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Tidskriftsartikel (refereegranskat)abstract
- Bone resorption by osteoclasts is an energy consuming activity, which depends on mitochondrial ATP. ATP5B, a mitochondrial ATP synthase beta subunit, is a catalytic core involved in producing ATP. Here, we investigated the contribution of ATP5B in osteoclast differentiation and joint destruction. ATP5B (LV-ATP5B) targeting or non-targeting (LV-NC) siRNA containing lentivirus particles were transduced into bone marrow macrophage derived osteoclasts or locally administered to arthritic mouse joints. Inhibition of ATP5B reduced the expression of osteoclast related genes and proteins, suppressed bone resorption by significantly impairing F-actin formation and decreased the levels of adhesion-associated proteins. In addition, ATP5B deficiency caused osteoclast mitochondrial dysfunction and, impaired the secretion of vacuole protons and MMP9. Importantly, inhibition of ATP5B expression, protected arthritis mice from joint destructions although serum levels of inflammatory mediators (TNF-α, IL-1β) and IgG2α antibodies were unaffected. These results demonstrate an essential function of ATP5B in osteoclast differentiation and bone resorption, and suggest it as a potential therapeutic target for protecting bones in RA.
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