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排序方式: 共有172条查询结果,搜索用时 15 毫秒
1.
William E Acree Jr Michael H Abraham 《Journal of chemical technology and biotechnology (Oxford, Oxfordshire : 1986)》2006,81(8):1441-1446
The contentions made in an earlier paper [J Chem Technol Biotechnol 80 : 133–137 (2005)] that the coefficients of the Abraham solvation equation do not provide meaningful information on the molecular properties of ionic liquid solvents is refuted. The objections noted in the earlier paper disappear when the solvation equation model is correctly applied to the experimental data. It is further shown that the coefficients of the Abraham solvation equations can be used to characterize ionic liquids and can be used to select solvents for the solubility of gaseous solutes. Copyright © 2006 Society of Chemical Industry 相似文献
2.
Cregut D.; Liautard J.P.; Chiche L. 《Protein engineering, design & selection : PEDS》1994,7(11):1333-1344
Annexin I homology models were built from the annexin V crystalstructure. Three methods for side-chain prediction were testedbased on molecular mechanics conformational search, the useof a rotamer database, or a combination of these two methods.We showed that rotamer-based methods were more efficient andthat molecular mechanics energy minimizations, prior to rotamerselection, did not afford clearly improved predictions. Modelsbuilt in vacuo and with an implicit solvation term were comparedwith the annexin I crystal structure which became availableduring the course of this study. The analysis of solvation energies,root mean square deviations, Xi angles and hydrogen bonds showedthat models built with implicit solvation were of better quality.In annexin V, repeat III displays A-B and D-E loop conformationsquite different from other repeats. Since the sequence differencessuggest that repeat III in annexin I might present a conformationsimilar to other repeats, two annexin I models with differentrepeat III conformations were built and compared to determinewhether the correct conformation could have been predicted.We show that using a combination of evaluation criteria, itis possible to discriminate unequivocally between the nativeand the incorrect fold, stressing that only one criterion shouldnot be used to evaluate protein structures. 相似文献
3.
Anil Kumar 《加拿大化工杂志》1993,71(6):948-954
A new correlation is proposed to correlate the viscosities of salt solutions in aqueous, non-aqueous solvents and their mixtures. The correlation involves two parameters i.e. solvation number and ion-solvent interaction coefficient, which are well-documented quantities in the literature. The proposed correlation has been examined on the experimental viscosity data of salt solutions in aqueous, non-aqueous and their mixtures up to 473 K and 31 MPa pressure. The salts with various ionic charges were employed for testing the proposed correlation. Several non-aqueous solvents like dimethyl sulphoxide, alcohols and formamide were included for the data regression. The viscosities of these solutions can be correlated to within 0.7%. 相似文献
4.
5.
Free energy simulations have been employed to rationalize thebinding differences between A-74704, a pseudo C2- symmetricinhibitor of HIV-1 protease and its diester analog. The diesteranalog inhibitor, which misses two hydrogen bonds with the enzymeactive site, is surprisingly only 10-fold weaker. The calculatedfree energy difference of 1.7 ± 0.6 kcal/mol is in agreementwith the experimental result. Further, the simulations showthat such a small difference in binding free energies is dueto (1) weaker hydrogen bond interactions between the two (P1and P1) NH groups of A-74704 with Gly27/Gly27' carbonyls ofthe enzyme and (2) the higher desolvation free energy of A-74704compared with its ester analog. The results of these calculationsand their implications for design of HIV-1 protease inhibitorsare discussed. 相似文献
6.
Orientations of proteins in the membranes are crucial to their function and stability. Unfortunately the exact positions of these proteins in the lipid bilayer are mostly undetermined. Here, the spatial orientation of membrane proteins within the lipid membrane was evaluated using a Poisson–Boltzmann solvent continuum approach to calculate the electrostatic free energy of the protein solvation at various orientations in an implicit bilayer. The solvation energy was obtained by computing the difference in electrostatic energies of the protein in water and in lipid/water environments, treating each as an implicit solvent model. The optimal position of transmembrane proteins (TMP) in a lipid bilayer is identified by the minimum in the “downhill” pathway of the solvation energy landscape. The energy landscape pattern was considerably conserved in various TMP classes. Evaluation of the position of 1060 membrane proteins from the orientations of proteins in membranes (OPM) database revealed that most of the polytopic and β-barrel proteins were in good agreement with those of the OPM database. The study provides a useful scheme for estimating the membrane solvation energy made by lipid-exposed amino acids in membrane proteins. In addition, our results tested with the bacterial potassium channel model demonstrated the potential usefulness of the approach in assessing the quality of membrane protein models. The present approach should be applicable for constructing transmembrane proteins–lipid configuration suitable for membrane protein simulations and will have utility for the structural modeling of membrane proteins. 相似文献
7.
Yueteng Gao Wei Li Boning Ou Shuhua Zhang Huwei Wang Junyang Hu Feiyu Kang Dengyun Zhai 《Advanced functional materials》2023,33(47):2305829
Potassium ion batteries using graphite anode and high-voltage cathodes are considered to be optimizing candidates for large-scale energy storage. However, the lack of suitable electrolytes significantly hinders the development of high-voltage potassium ion batteries. Herein, a dilute (0.8 m ) fluorinated phosphate electrolyte is proposed, which exhibits extraordinary compatibility with both graphite anode and high-voltage cathodes. The phosphate solvent, tris(2,2,2-trifluoroethyl) phosphate (TFP), has weak solvating ability, which not only allows the formation of robust anion-derived solid electrolyte interphase on graphite anode but also effectively suppresses the corrosion of Al current collector at high voltage. Meanwhile, the high oxidative stability of fluorinated TFP solvent enables stable ultrahigh-voltage (4.95 V) cycling of a potassium vanadium fluorophosphate (KVPO4F) cathode. Using TFP-based electrolyte, the 4.9 V-class potassium ion full cell based on graphite anode and KVPO4F cathode shows rather remarkable cycling performance with a high capacity retention of 87.2% after 200 cycles. This study provides a route to develop dilute electrolytes for high-voltage potassium ion batteries, by utilizing solvents with both weak solvating ability and high oxidative stability. 相似文献
8.
Mei Yang Kean Chen Hui Li Yuliang Cao Hanxi Yang Xinping Ai 《Advanced functional materials》2023,33(47):2306828
Many organic solvents have excellent solution properties, but fail to serve as lithium-ion batteries (LIBs) electrolyte solvents, due to their electrochemical incompatibility with graphite anodes. Herein, a new strategy is proposed to address this issue by introducing a surface-adsorbed molecular layer to regulate the interfacial solvation structure without the alteration of electrolyte composition and properties. As a proof-of-concept study, it is demonstrated for the first time that the intrinsically incompatible propylene carbonate (PC)-based electrolyte becomes completely compatible with graphite anodes by introducing a layer of adsorbed hexafluorobenzene (HFB) molecules to weaken the Li+-PC coordination strength and facilitate the interfacial desolvation process. As a consequence, the graphite/ NCM811 pouch cells using the PC-based electrolyte containing only 1 vol.% HFB demonstrate excellent long-term cycling stabilities over 1150 cycles. This strategy is also proved to be applicable to other ethylene carbonate (EC)–free electrolytes, thus providing a new avenue for developing advanced LIB electrolytes. 相似文献
9.
Gaoxue Jiang Jiandong Liu Jian He Huaping Wang Shihan Qi Junda Huang Daxiong Wu Jianmin Ma 《Advanced functional materials》2023,33(12):2214422
High-voltage lithium metal batteries (LMBs) are capable to achieve the increasing energy density. However, their cycling life is seriously affected by unstable electrolyte/electrode interfaces and capacity instability at high voltage. Herein, a hydrofluoric acid (HF)-removable additive is proposed to optimize electrode electrolyte interphases for addressing the above issues. N, N-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl) aniline (DMPATMB) is used as the electrolyte additive to induce PF6− decomposition to form a dense and robust LiF-rich solid electrolyte interphase (SEI) for suppressing Li dendrite growth. Moreover, DMPATMB can help to form highly Li+ conductive Li3N and LiBO2, which can boost the Li+ transport across SEI and cathode electrolyte interphase (CEI). In addition, DMPATMB can scavenge traced HF in the electrolyte to protect both SEI and CEI from the corrosion. As expected, 4.5 V Li|| LiNi0.6Co0.2Mn0.2O2 batteries with such electrolyte deliver 145 mAh g−1 after 140 cycles at 200 mA g−1. This work provides a novel insight into high-voltage electrolyte additives for LMBs. 相似文献
10.
Chi Guo Kang Du Runming Tao Yaqing Guo Shuhao Yao Jianxing Wang Deyu Wang Jiyuan Liang Shih-Yuan Lu 《Advanced functional materials》2023,33(29):2301111
Lithium metal (LM) is a promising anode material for next generation lithium ion based electrochemical energy storage devices. Critical issues of unstable solid electrolyte interphases (SEIs) and dendrite growth however still impede its practical applications. Herein, a composite gel polymer electrolyte (GPE), formed through in situ polymerization of pentaerythritol tetraacrylate with fumed silica fillers, is developed to achieve high performance lithium metal batteries (LMBs). As evidenced theoretically and experimentally, the presence of SiO2 not only accelerates Li+ transport but also regulates Li+ solvation sheath structures, thus facilitating fast kinetics and formation of stable LiF-rich interphase and achieving uniform Li depositions to suppress Li dendrite growth. The composite GPE-based Li||Cu half-cells and Li||Li symmetrical cells display high Coulombic efficiency (CE) of 90.3% after 450 cycles and maintain stability over 960 h at 3 mA cm−2 and 3 mAh cm−2, respectively. In addition, Li||LiFePO4 full-cells with a LM anode of limited Li supply of 4 mAh cm−2 achieve capacity retention of 68.5% after 700 cycles at 0.5 C (1 C = 170 mA g−1). Especially, when further applied in anode-free LMBs, the carbon cloth||LiFePO4 full-cell exhibits excellent cycling stability with an average CE of 99.94% and capacity retention of 90.3% at the 160th cycle at 0.5 C. 相似文献