| 1. |
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| 2. |
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- 2019
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Journal article (peer-reviewed)
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| 3. |
- Klionsky, Daniel J., et al.
(author)
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Guidelines for the use and interpretation of assays for monitoring autophagy
- 2012
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In: Autophagy. - : Informa UK Limited. - 1554-8635 .- 1554-8627. ; 8:4, s. 445-544
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Research review (peer-reviewed)abstract
- In 2008 we published the first set of guidelines for standardizing research in autophagy. Since then, research on this topic has continued to accelerate, and many new scientists have entered the field. Our knowledge base and relevant new technologies have also been expanding. Accordingly, it is important to update these guidelines for monitoring autophagy in different organisms. Various reviews have described the range of assays that have been used for this purpose. Nevertheless, there continues to be confusion regarding acceptable methods to measure autophagy, especially in multicellular eukaryotes. A key point that needs to be emphasized is that there is a difference between measurements that monitor the numbers or volume of autophagic elements (e.g., autophagosomes or autolysosomes) at any stage of the autophagic process vs. those that measure flux through the autophagy pathway (i.e., the complete process); thus, a block in macroautophagy that results in autophagosome accumulation needs to be differentiated from stimuli that result in increased autophagic activity, defined as increased autophagy induction coupled with increased delivery to, and degradation within, lysosomes (in most higher eukaryotes and some protists such as Dictyostelium) or the vacuole (in plants and fungi). In other words, it is especially important that investigators new to the field understand that the appearance of more autophagosomes does not necessarily equate with more autophagy. In fact, in many cases, autophagosomes accumulate because of a block in trafficking to lysosomes without a concomitant change in autophagosome biogenesis, whereas an increase in autolysosomes may reflect a reduction in degradative activity. Here, we present a set of guidelines for the selection and interpretation of methods for use by investigators who aim to examine macroautophagy and related processes, as well as for reviewers who need to provide realistic and reasonable critiques of papers that are focused on these processes. These guidelines are not meant to be a formulaic set of rules, because the appropriate assays depend in part on the question being asked and the system being used. In addition, we emphasize that no individual assay is guaranteed to be the most appropriate one in every situation, and we strongly recommend the use of multiple assays to monitor autophagy. In these guidelines, we consider these various methods of assessing autophagy and what information can, or cannot, be obtained from them. Finally, by discussing the merits and limits of particular autophagy assays, we hope to encourage technical innovation in the field.
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| 4. |
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| 5. |
- Chai, Gaoda, et al.
(author)
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Deciphering the Role of Chalcogen-Containing Heterocycles in Nonfullerene Acceptors for Organic Solar Cells
- 2020
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In: ACS Energy Letters. - : AMER CHEMICAL SOC. - 2380-8195. ; 5:11, s. 3415-3425
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Journal article (peer-reviewed)abstract
- The field of organic solar cells has experienced paradigm-shifting changes in recent years because of the emergence of nonfullerene acceptors (NFAs). It is critically important to gain more insight into the structure-property relationship of the emerging A-DAD-A-type NFAs. In this Letter, a family of NFAs named BPF-4F, BPT-4F, and BPS-4F incorporating various chalcogen-containing heterocycles, i.e., furan, thiophene, and selenophene, respectively, was designed and synthesized. These NFAs exhibited dramatic differences in their photovoltaic performances with device efficiencies of 16.8% achieved by the thiophene-based cells, which was much higher than the furan-based ones (12.6%). In addition, the selenophene-based NFA showed a red-shifted absorption relative to the furan- and thiophene-based ones and obtained a decent efficiency of 16.3% owing to an improved J(SC). The reasons why these NFAs performed differently are systematically studied by comparing their optoelectronic properties and film morphology, which provides new understandings of the molecular design of high-performance NFAs.
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| 6. |
- De La Fuente Durán, Ana, et al.
(author)
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Origins of hydrogen peroxide selectivity during oxygen reduction on organic mixed ionic-electronic conducting polymers
- 2023
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In: Energy and Environmental Sciences. - 1754-5692 .- 1754-5706. ; 16:11, s. 5409-5422
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Journal article (peer-reviewed)abstract
- Electrochemical reduction of atmospheric oxygen provides carbon emission-free pathways for the generation of electricity from chemical fuels and for the distributed production of green chemical oxidants like hydrogen peroxide. Recently, organic mixed ionic-electronic conducting polymers (OMIECs) have been reported as a new class of active electrode materials for the oxygen reduction reaction. This work sets out to identify the operative oxygen reduction mechanism of OMIECs through a multi-faceted experimental and theoretical approach. Using a combination of pH-dependent electrochemical characterization, operando UV-Vis and Raman spectroscopy, and ab initio calculations, we find that the n-type OMIEC, p(NDI-T2 P75), displays pH-dependent activity for the selective reduction of oxygen to the 2-electron hydrogen peroxide product. We use microkinetic simulations of the electrochemical behavior to rationalize our experimental observations through a polaron-mediated, non-adsorptive pathway involving chemical reduction of oxygen to the 1-electron superoxide intermediate followed by pH-dependent catalytic disproportionation to hydrogen peroxide. Finally, this pathway is applied to understand the experimental oxygen reduction reactivity across several n- and p-type OMIECs.
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| 7. |
- Guo, Junji, et al.
(author)
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Mechanistic Insights into the Coloration, Evolution, and Degradation of NiOx Electrochromic Anodes
- 2018
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In: Inorganic Chemistry. - : AMER CHEMICAL SOC. - 0020-1669 .- 1520-510X. ; 57:15, s. 8874-8880
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Journal article (peer-reviewed)abstract
- NiOx is recognized as the leading candidate for smart window anodes that can dynamically modulate optical absorption, thereby achieving energy efficiency in construction buildings. However, the electrochromic mechanism in NiOx is not yet clear, and the ionic species involved are sometimes ambiguous, particularly in aprotic electrolytes. We demonstrate herein that the "net coloration effect" originates from newly generated high-valence Ni3+/Ni4+ ions during anion-dependent anodization, and the Li+ intercalation/deintercalation only plays a role in modulating the oxidation state of Ni. Unambiguous evidences proving the occurrence of anodization reaction were obtained by both chronoamperometry and cyclic voltammetry. Benefiting from the irreversible polarization of Ni2+ to Ni3+/Ni4+, the quantity of voltammetric charge increases by similar to 38% under the same test conditions, enhancing the corresponding electrochromic modulation by similar to 8%. Strong linkages between the coloration, evolution, and degradation observed in this work provide in-depth insights into the electrocatalytic and electrochromic mechanisms.
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| 8. |
- Guo, Junji, et al.
(author)
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Vacancy dependent electrochromic behaviors of NiOx anodes : As a single layer and in devices
- 2018
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In: Solar Energy Materials and Solar Cells. - : ELSEVIER SCIENCE BV. - 0927-0248 .- 1879-3398. ; 178, s. 193-199
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Journal article (peer-reviewed)abstract
- Electrochromic(EC), nonstoichiometric NiOx thin films were made by reactive magnetron sputtering at low oxygen flow ratio(i.e., P = O-2/Ar + O-2 < 10%). The results of optical spectral, x-ray diffraction spectrum, and x-ray photoelectron spectroscopy analyses indicate that the samples are oxygen(nickel)-deficient as P <= %4(>=%6), resulting in sub(over)-stoichiometry films. Spectroelectrochemical measurements show that the EC effect of NiOx in nonaqueous PC - LiClO4 electrolyte is direct correlation with the nickel vacancy concentration in films, while that in the aqueous KOH solution is nearly uninfluenced upon the change in stoichiometry as P >= %4. The films deposited at P = 6% exhibit higher coloration efficiency of - 25.3 cm(2)C(-1), larger ionic diffusion coefficient of - 2.84 x 10(-14) m(2)s(-1), and broader EC modulation span of 24% in PC - LiClO4 than the other ones. Based upon these values, EC devices featuring a WO3/PMMA - PC - LiClO4/NiOx structure and excellent performances were fabricated. We demonstrated that the nickel anodization should be responsible for the initial "activation" phenomena, which decreases(increases) the number of oxygen(nickel) vacancies. Moreover, the cause of degradation resulting from Li+-ion trapping in the IS layer was also clarified. This work provides a general framework for studying and designing superior EC devices, experimentally as well as theoretically.
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| 9. |
- Tse, Yi-Kei, et al.
(author)
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Morphological and functional types of tricuspid regurgitation : prognostic value in patients undergoing tricuspid annuloplasty during left-sided valvular surgery
- 2023
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In: Clinical Research in Cardiology. - : Springer. - 1861-0684 .- 1861-0692. ; 112:10, s. 1463-1474
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Journal article (peer-reviewed)abstract
- Background The nonuniform benefit of tricuspid annuloplasty may be explained by the proportionality of tricuspid regurgitation (TR) severity to right ventricular (RV) area. The purpose of this study was to delineate distinct morphological phenotypes of functional TR and investigate their prognostic implications in patients undergoing tricuspid annuloplasty during left-sided valvular surgery. Methods The ratios of pre-procedural effective regurgitant orifice area (EROA) with right ventricular end-diastolic area ( RVDA) were retrospectively assessed in 290 patients undergoing tricuspid annuloplasty. Based on optimal thresholds derived from penalized splines and maximally selected rank statistics, patients were stratified into proportionate (EROA/RVDA ratio <= 1.74) and disproportionate TR (EROA/RVDA ratio > 1.74). Results Overall, 59 (20%) and 231 (80%) patients had proportionate and disproportionate TR, respectively. Compared to those with proportionate TR, patients with disproportionate TR were older, had a higher prevalence of atrial fibrillation, lower pulmonary pressures, more impaired RV function, and larger tricuspid leaflet tenting area. Over a median follow-up of 4.1 years, 79 adverse events (47 heart failure hospitalizations and 32 deaths) occurred. Patients with disproportionate TR had higher rates of adverse events than those with proportionate TR (32% vs 10%; P = 0.001) and were independently associated with poor outcomes on multivariate analysis. TR proportionality outperformed guideline-based classification of TR severity in outcome prediction and provided incremental prognostic value to both the EuroSCORE II and STS score (incremental chi(2) = 6.757 and 9.094 respectively; both P < 0.05). Conclusions Disproportionate TR is strongly associated with adverse prognosis and may aid patient selection and risk stratification for tricuspid annuloplasty with left-sided valvular surgery.
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| 10. |
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- 2017
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In: Physical Review D. - 2470-0010 .- 2470-0029. ; 96:2
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Journal article (peer-reviewed)
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| 11. |
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| 12. |
- Abazov, V. M., et al.
(author)
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Search for Higgs bosons decaying to tau(+)tau(-) pairs in p(p)over-bar collisions at root s=1.96 TeV
- 2012
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In: Physics Letters B. - : Elsevier BV. - 0370-2693 .- 1873-2445. ; 707:3-4, s. 323-329
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Journal article (peer-reviewed)abstract
- We present a search for the production of neutral Higgs bosons decaying into tau(+)tau(-) pairs in p (p) over bar collisions at a center-of-mass energy of 1.96 TeV. The data, corresponding to an integrated luminosity of 5.4 fb(-1), were collected by the DO experiment at the Fermilab Tevatron Collider. We set upper limits at the 95% C.L. on the product of production cross section and branching ratio for a scalar resonance decaying into tau(+)tau(-) pairs, and we interpret these limits as limits on the production of Higgs bosons in the minimal supersymmetric standard model (MSSM) and as constraints in the MSSM parameter space.
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| 13. |
- Abazov, V. M., et al.
(author)
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Search for scalar bottom quarks and third-generation leptoquarks in p(p)over-bar collisions at root s=1.96 TeV
- 2010
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In: Physics Letters B. - : Elsevier BV. - 0370-2693 .- 1873-2445. ; 693:2, s. 95-101
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Journal article (peer-reviewed)abstract
- We report the results of a search for pair production of scalar bottom quarks ((b) over bar (1)) and scalar third-generation leptoquarks (LQ(3)) in 5.2 fb(-1) of p (p) over bar collisions at the D0 experiment of the Fermilab Tevatron Collider. Scalar bottom quarks are assumed to decay to a neutralino ((chi) over bar (1)(0)) and a b quark, and we set 95% C.L. lower limits on their production in the (m((b) over bar1), m((chi) over bar 10)) mass plane such as m((b) over bar1) > 247 GeV for m(<(chi)over) (bar>10) = 0 and m((chi) over bar 10) > 110 GeV for 160 m(<(b) over bar1) < 200 GeV. The leptoquarks are assumed to decay to a tau neutrino and a b quark, and we set a 95% C.L. lower limit of 247 GeV on the mass of a charge-1/3 third-generation scalar leptoquark.
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| 14. |
- Abazov, V. M., et al.
(author)
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Search for the rare decay B-s(0) -> mu(+)mu(-)
- 2010
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In: Physics Letters B. - : Elsevier BV. - 0370-2693 .- 1873-2445. ; 693:5, s. 539-544
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Journal article (peer-reviewed)abstract
- We present the results of a search for the flavor changing neutral current decay B-s(0) -> mu(+)mu(-) using 6.1 fb(-1) of p (p) over bar collisions at root s = 1.96 TeV collected by the D0 experiment at the Fermilab Tevatron Collider. The observed number of B-s(0) candidates is consistent with background expectations. The resulting upper limit on the branching fraction is B(B-s(0) -> mu(+)mu(-)) < 5.1 x 10(-8) at the 95% C.L. This limit is a factor of 2.4 better than that of the previous DO analysis and the best limit to date. Published by Elsevier B.V.
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| 15. |
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| 16. |
- Chong, Hui, et al.
(author)
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Organo-ptii complexes for potent photodynamic inactivation of multi-drug resistant bacteria and the influence of configuration
- 2024
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In: Advanced Science. - : John Wiley & Sons. - 2198-3844. ; 11:14
-
Journal article (peer-reviewed)abstract
- PtII based organometallic photosensitizers (PSs) have emerged as novel potent photodynamic inactivation (PDI) reagents through their enhanced intersystem crossing (ISC) processes. Currently, few PtII PSs have been investigated as antibacterial materials, with relatively poor performances reported and with structure-activity relationships not well described. Herein, a pair of configurational isomers are reported of Bis-BODIPY (4,4-difluoro-boradizaindacene) embedded PtII PSs. The cis-isomer (cis-BBP) displayed enhanced 1O2 generation and better bacterial membrane anchoring capability as compared to the trans-isomer (trans-BBP). The effective PDI concentrations (efficiency > 99.9%) for cis-BBP in Acinetobacter baumannii (multi-drug resistant (MDR)) and Staphylococcus aureus are 400 nM (12 J cm−2) and 100 nM (18 J cm−2), respectively; corresponding concentrations and light doses for trans-BBP in the two bacteria are 2.50 µM (30 J cm−2) and 1.50 µM (18 J cm−2), respectively. The 50% and 90% minimum inhibitory concentration (MIC50 and MIC90) ratio of trans-BBP to cis-BBP is 22.22 and 24.02 in A. baumannii (MDR); 21.29 and 22.36 in methicillin resistant S. aureus (MRSA), respectively. Furthermore, cis-BBP displays superior in vivo antibacterial performance, with acceptable dark and photoinduced cytotoxicity. These results demonstrate cis-BBP is a robust light-assisted antibacterial reagent at sub-micromolecular concentrations. More importantly, configuration of PtII PSs should be an important issue to be considered in further PDI reagents design.
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| 17. |
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| 18. |
- Guo, Junji, et al.
(author)
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Prominent Electrochromism Achieved Using Aluminum Ion Insertion/Extraction in Amorphous WO3 Films
- 2018
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In: The Journal of Physical Chemistry C. - : American Chemical Society (ACS). - 1932-7447 .- 1932-7455. ; 122:33, s. 19037-19043
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Journal article (peer-reviewed)abstract
- Although monovalent lithium has been successfully used as a coloring ion in electrochromic applications, it still faces the challenges of low safety, high cost, and limited reserves. Herein, we demonstrate that the amorphous WO3 films intercalated with Al3+ ions could exhibit desired wide optical modulation (similar to 63.0%) and high coloration efficiency (similar to 72.0 cm(2) A(-1), which is >100% higher than that with Li+ or Na+), benefiting from the three-electron redox properties of aluminum. Due to the strong electrostatic force and large atomic weight, the charge exchange processes for Al3+ ions are limited only to the near-surface region and consequently bring about enhanced electrochromic stability. Our findings provide in-depth insights into the nature of electrochromism and also open up a new route toward scalable electrochromic devices using sputtering techniques and earth-abundant materials.
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| 19. |
- Hartmann, Martin, et al.
(author)
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Significant and persistent impact of timber harvesting on soil microbial communities in Northern coniferous forests
- 2012
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In: The ISME Journal. - : Springer Science and Business Media LLC. - 1751-7362 .- 1751-7370. ; 6:12, s. 2199-2218
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Journal article (peer-reviewed)abstract
- Forest ecosystems have integral roles in climate stability, biodiversity and economic development. Soil stewardship is essential for sustainable forest management. Organic matter (OM) removal and soil compaction are key disturbances associated with forest harvesting, but their impacts on forest ecosystems are not well understood. Because microbiological processes regulate soil ecology and biogeochemistry, microbial community structure might serve as indicator of forest ecosystem status, revealing changes in nutrient and energy flow patterns before they have irreversible effects on long-term soil productivity. We applied massively parallel pyrosequencing of over 4.6 million ribosomal marker sequences to assess the impact of OM removal and soil compaction on bacterial and fungal communities in a field experiment replicated at six forest sites in British Columbia, Canada. More than a decade after harvesting, diversity and structure of soil bacterial and fungal communities remained significantly altered by harvesting disturbances, with individual taxonomic groups responding differentially to varied levels of the disturbances. Plant symbionts, like ectomycorrhizal fungi, and saprobic taxa, such as ascomycetes and actinomycetes, were among the most sensitive to harvesting disturbances. Given their significant ecological roles in forest development, the fate of these taxa might be critical for sustainability of forest ecosystems. Although abundant bacterial populations were ubiquitous, abundant fungal populations often revealed a patchy distribution, consistent with their higher sensitivity to the examined soil disturbances. These results establish a comprehensive inventory of bacterial and fungal community composition in northern coniferous forests and demonstrate the long-term response of their structure to key disturbances associated with forest harvesting.
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| 20. |
- He, Yafang, et al.
(author)
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Metabolomic Changes Upon Conjugated Linoleic Acid Supplementation and Predictions of Body Composition Responsiveness
- 2022
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In: Journal of Clinical Endocrinology and Metabolism. - : The Endocrine Society. - 1945-7197 .- 0021-972X. ; 107:9, s. 2606-2615
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Journal article (peer-reviewed)abstract
- Context Conjugated linoleic acid (CLA) may optimize body composition, yet mechanisms underlining its benefits are not clear in humans. Objective We aimed to reveal the CLA-induced changes in the plasma metabolome associated with body composition improvement and the predictive performance of baseline metabolome on intervention responsiveness. Methods Plasma metabolome from overnight fasted samples at pre- and post-intervention of 65 participants in a 12-week randomized, placebo-controlled trial (3.2 g/day CLA vs 3.2 g/day sunflower oil) were analyzed using untargeted LC-MS metabolomics. Mixed linear model and machine learning were applied to assess differential metabolites between treatments, and to identify optimal panel (based on baseline conventional variables vs metabolites) predicting responders of CLA-derived body composition improvement (increased muscle variables or decreased adiposity variables) based on dual-energy x-ray absorptiometry. Results Compared with placebo, CLA altered 57 metabolites (P
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| 21. |
- Huang, Weiguo, et al.
(author)
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InAs quantum wells grown on GaP/Si substrate with Ga(In,As)P metamorphic buffers
- 2022
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In: Hongwai Yu Haomibo Xuebao/Journal of Infrared and Millimeter Waves. - 1001-9014. ; 41:1, s. 253-261
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Journal article (peer-reviewed)abstract
- InAs/In0.83Al0.17As quantum wells have been demonstrated on In0.83Al0.17As metamorphic layers on GaP/Si substrates. The effects of GaxIn1-xP and GaAsyP1-y graded buffer layers on the sample performances are investigated. The sample with GaxIn1-xP metamorphic buffer layer has narrower width in X-ray diffraction reciprocal space maps, indicating less misfit dislocations in the sample. Mid-infrared photoluminescence signals have been observed for both samples at room temperature, while the sample with GaxIn1-xP metamorphic buffer shows stronger photoluminescence intensity at all temperatures. The results indicate the metamorphic buffers with mixed cations show superior effects for the mid-infrared InAs quantum wells on GaP/Si composite substrates.
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| 22. |
- Jia, Kai-Hua, et al.
(author)
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Chromosome-scale assembly and evolution of the tetraploid Salvia splendens (Lamiaceae) genome
- 2021
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In: Horticulture Research. - : Oxford University Press (OUP). - 2052-7276 .- 2662-6810. ; 8:1
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Journal article (peer-reviewed)abstract
- Polyploidization plays a key role in plant evolution, but the forces driving the fate of homoeologs in polyploid genomes, i.e., paralogs resulting from a whole-genome duplication (WGD) event, remain to be elucidated. Here, we present a chromosome-scale genome assembly of tetraploid scarlet sage (Salvia splendens), one of the most diverse ornamental plants. We found evidence for three WGD events following an older WGD event shared by most eudicots (the γ event). A comprehensive, spatiotemporal, genome-wide analysis of homoeologs from the most recent WGD unveiled expression asymmetries, which could be associated with genomic rearrangements, transposable element proximity discrepancies, coding sequence variation, selection pressure, and transcription factor binding site differences. The observed differences between homoeologs may reflect the first step toward sub- and/or neofunctionalization. This assembly provides a powerful tool for understanding WGD and gene and genome evolution and is useful in developing functional genomics and genetic engineering strategies for scarlet sage and other Lamiaceae species.
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| 23. |
- Korolev, Nikolay, et al.
(author)
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Molecular Dynamics Simulations Demonstrate the Regulation of DNA-DNA Attraction by H4 Histone Tail Acetylations and Mutations
- 2014
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In: Biopolymers. - : Wiley. - 0006-3525 .- 1097-0282. ; 101:10, s. 1051-1064
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Journal article (peer-reviewed)abstract
- The positively charged N-terminal histone tails play a crucial role in chromatin compaction and are important modulators of DNA transcription, recombination, and repair. The detailed mechanism of the interaction of histone tails with DNA remains elusive. To model the unspecific interaction of histone tails with DNA, all-atom molecular dynamics (MD) simulations were carried out for systems of four DNA 22-mers in the presence of 20 or 16 short fragments of the H4 histone tail (variations of the 16-23 a. a. KRHRKVLR sequence, as well as the unmodified fragment a. a. 13-20, GGAKRHRK). This setup with high DNA concentration, explicit presence of DNA-DNA contacts, presence of unstructured cationic peptides (histone tails) and K+ mimics the conditions of eukaryotic chromatin. A detailed account of the DNA interactions with the histone tail fragments, K+ and water is presented. Furthermore, DNA structure and dynamics and its interplay with the histone tail fragments binding are analysed. The charged side chains of the lysines and arginines play major roles in the tailmediated DNA-DNA attraction by forming bridges and by coordinating to the phosphate groups and to the electronegative sites in the minor groove. Binding of all species to DNA is dynamic. The structure of the unmodified fully-charged H4 16-23 a. a. fragment KRHRKVLR is dominated by a stretched conformation. The H4 tail a. a. fragment GGAKRHRK as well as the H4 Lys16 acetylated fragment are highly flexible. The present work allows capturing typical features of the histone tail-counterionDNA structure, interaction and dynamics.
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| 24. |
- Liu, Junwei, et al.
(author)
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Polymer synergy for efficient hole transport in solar cells and photodetectors
- 2023
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In: Energy & Environmental Science. - : ROYAL SOC CHEMISTRY. - 1754-5692 .- 1754-5706.
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Journal article (peer-reviewed)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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| 25. |
- Liu, Yanrong, et al.
(author)
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Screening Deep Eutectic Solvents for CO2 Capture With COSMO-RS
- 2020
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In: Frontiers in Chemistry. - : Frontiers Media S.A.. - 2296-2646. ; 8:82
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Journal article (peer-reviewed)abstract
- In this work, 502 experimental data for CO2 solubilities and 132 for Henry’s constantsof CO2 in DESs were comprehensively summarized from literatures and used for furtherverification and development of COSMO-RS. Large systematic deviations of 62.2, 59.6,63.0, and 59.1% for the logarithmic CO2 solubilities in the DESs (1:2, 1:3, 1:4, 1:5),respectively, were observed for the prediction with the original COSMO-RS, while thepredicted Henry’s constants of CO2 in the DESs (1:1.5, 1:2, 1:3, 1:4, 1:5) at temperaturesranging of 293.15–333.15 K are more accurate than the predicted CO2 solubility withthe original COSMO-RS. To improve the performance of COSMO-RS, 502 data pointsof CO2 solubility in the DESs (1:2, 1:3, 1:4, 1:5) were used for correcting COSMO-RSwith a temperature-pressure dependent parameter, and the CO2 solubility in the DES(1:6) was predicted to further verify the performance of the corrected model. The resultsindicate that the corrected COSMO-RS can significantly improve the model performancewith the ARDs decreasing down to 6.5, 4.8, 6.5, and 4.5% for the DESs (1:2, 1:3, 1:4, and 1:5), respectively, and the corrected COSMO-RS with the universal parameters can beused to predict the CO2 solubility in DESs with different mole ratios, for example, for theDES (1:6), the corrected COSMO-RS significantly improves the prediction with an ARD of10.3% that is much lower than 78.2% provided by the original COSMO-RS. Additionally,the result from COSMO-RS shows that the σ-profiles can reflect the strength of molecularinteractions between an HBA (or HBD) and CO2, determining the CO2 solubility, and thedominant interactions for CO2 capture in DESs are the H-bond and Van der Waals force,followed by the misfit based on the analysis of the predicted excess enthalpies.
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