A molecular dynamics simulation of a water model with intramolecular degrees of freedom - Teleman, Jönsson, et al. - 1987Teleman O, Jonsson B, Engstrom S (1987) A molecular dynamics simulation of a water model with intramolecular degrees of freedom. Mol Phys 60:193–203...
A molecular dynamics simulation method which can generate configurations belonging to the canonical (T, V, N) ensemble or the constant temperature constant pressure (T, P, N) ensemble, is proposed. The physical system of interest consists of N particles (f degrees of freedom), to which an ...
A molecular dynamics simulation for liquid water at room temperature is reported. A sample of 1000 water molecules has been analyzed with the Nieser–Corongiu–Clementi polarizable potential, to which is added vibrational flexibility. The sample was contained in a cubic box subject to periodic ...
We perform a molecular dynamics simulation of microstructure transitions in a large-scale system consisting of 400000 atoms of liquid metal Al by the Clare supercomputer.A cluster-type index method is proposed to describe the structures of various short-range-order clusters in the liquid system.It...
分子动力学是一套分子 模拟方法,该方法主要是依靠牛顿力学来模拟分子体系的运动,以在由分子体系的 不同状态构成的系统中抽取样本,从而计算体系的构型积分,并以构型积分的结果 为基础进一步计算体系的热力学量和其他宏观性质。 从统计物理学中衍生出来的分子动力学模拟方法 (Molecular Dynamics Simulation, MDS) , 实践...
Molecular Dynamics Simulation Study of a CO2-Switchable SurfactantMolecular DynamicsQuantum MechanicsSwitchable SurfactantWe computed molecular properties of a long-tail amidine surfactant (Ni-dodecyl-N,N-dimethyl-acetamidinium bicarbonate, DDAB) through quantum mechanics (QM) method. We then used molecular...
Molecular dynamics (MD) simulation is adopted to investigate the physical properties of a novel dental nano-composite resin with poly-functional polyhedral oligomeric silsesquioxane (POSS). An improved method is proposed to model the cross-link polymer. The quality of the proposed technique is verified...
The orientationally disordered phase of sulphur hexafluoride at 150K has been studied here using the molecular dynamics simulation technique, with particular emphasis placed on the origin and nature of the orientational disorder. A model involving the frustration of two competing intermolecular interactions...
It is shown how a dynamical theory for proton transfer rates in solution can be implemented in a molecular‐dynamics simulation for a model reaction system. The reaction is in the nonadiabatic limit, in which the transfer occurs via quantum tunneling of the proton. The importance of the couplin...
A molecular dynamics simulation of a Stockmayer fluid with * = 1·0, * = 0·7 and T* = 1·13 (±0·03) is reported. In addition to evaluations of a number of static properties, orientational time correlation functions Cl(t) = were calculated for l = 1 through 4 ; Pl is a ...