viscosity/ united atom force field1-ethyl-3-methylimidazolium tetracyanoborateionic liquidUA force fieldatomistic chargesThree united-atom (UA) force fields are presented for the ionic liquid 1-ethyl-3-methylimidazolium tetracyanoborate, abbreviated as [EMIM]+[B(CN)4]. The atomistic charges were ...
The united-atom (UA) force field (Siepmann and coworkers) and the anisotropic united-atom (AUA) force field (Toxvaerd) were used in this study. It is shown that the use of the recently readjusted versions of these potential forms together with the LorentzBerthelot mixing rules yields a ...
United-atom force field is preferred by the sampling in some cases. 4. 使用联合原子力场在一定程度上可较好地避免这一问题。 www.fabiao.net 2. Super-high-order harmonic generation of a one dimensional united-atom by combined laser pulses 一维联合双原子在组合激光脉冲作用下的超高次谐波发射 www.ili...
While the transferable potentials for phase equilibria–united atom (TraPPE–UA) force field has generally been successful at providing parameters that are highly transferable between different molecules, the polarity and polarizability of a given functional group can be significantly perturbed in small cyc...
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Therefore,the C36-UA force field offers a useful alternative to the all-atomC36 lipid force field by requiring less computational cost while stillmaintaining the same level of accuracy, which may prove useful forlarge systems with proteins. 展开 ...
However, the quality of such simulations depends on force field parameters describing the interactions between atoms. All-atom (AA) or the united-atom (UA) force fields will be chosen because of the demand for more exact results or the lower computational cost, respectively. In order to make ...
Sci China Chem August (2012) Vol.55 No.8 Table S1 Force field parameters for Guanidinium-based RTILs Nonbonded parameters (VDW parameters) Atom (Å) CA 3.400 N2 3.250 CT 3.400 H1 2.471 HC 2.650 N 3.250 (kJ/mol) 0.3598 0.7113 0.4577 0.0657 0.0657 0.7113 Nonbonded param...
It has begun to be understood that the important struggle nowadays is not between different countries but between man and the atom bomb(原子弹). 【1】This passage implies(暗示) that war is now___. A. worse than in the past B. as bad as in the past C. not as dangerous as in the ...
ATOM BOMB COMPLETED Washington - August 6 - President Truman today issued the following statement: Sixteen hours ago an American airplane dropped one bomb on Hiroshima, an important Japanese army base. That bomb had more power than 20,000 tons of TNT. It had more than 2000 times the blast ...