… Ionic polarization transits HB stiffness, order and abundance Acid solvation Proton … potentials
with (red) and without (blue) O—O repulsion involvement. From left to right is the potential …

: 木质纤维素是地球上最丰富的可再生有机碳资源, 将其高效转化为化学品或燃料, 对缓解全球
能源危机和解决环境污染问题具有重要意义. 离子液体因对木质纤维素具有独特的溶解性能, 近年…

… 1 Models used in the study: (a) and (b) depict the molecular system models of the PE system
and the PE+ scCO2 system, respectively, after relaxation under NVT and NPT conditions (…

(中) 工業製程會避免形成共沸組成的共溶劑, 因其難以回收的特性, 需要額外回收溶劑的製成而
導致成本增加. 本論文提出了共沸溶劑在回收的潛在優點, 即在蒸發的製程後仍可保持共溶劑的…

… research and the development of models based on quantum mechanics and func- …
energetic description of the system of interest, solvation effects, electron delocalization/localization, …

… Dynamic and structural behavior of different rigid nonpolarizable models of water[J].Journal …
MD study of solvation in the mixture of a room-temperature ionic liquid and CO2[J].The …

… 如果把去折叠过程中天然态结构三级结构的 打开,二级结构的消失看作“溶解” 过程[36-37], 天然
态结构与去折叠结构之间的自由能差别看作 “溶解自由能”(solvation free energy), 则蛋白质分子 “…

… of solvated model researches. We used Vienna Ab initio Simulation Package to constrct
copper potential … electrostatic potential, electric field and the exchange rate of electric power. …

… The structure, dynamics and solvation mechanisms of ions in water from long time molecular
dynamics simulations: A case study of CaCl2 (aq) aqueous solutions. Mol Phys, 106: 2685–…