当当中华商务进口图书旗舰店在线销售正版《海外直订Advances and Applied Principles of Molecular Dynamics 分子动力学研究进展及应用原理》。最新《海外直订Advances and Applied Principles of Molecular Dynamics 分子动力学研究进展及应用原理》简介、书评、试读、价格
Principles of Equilibrium Molecular DynamicsELSEVIERStudies in Modern Thermodynamics
We review the foundations and practical implementation of first-principles molecular dynamics and discuss some applications of the method to disordered systems and surfaces. Introduction to Atomistic Simulation Methods © 2016 Molecular Mechanics: Principles, History, and Current Status Chapter© 2017 Car...
In this paper, the thermoelectric transport properties of the silicon-based superlattice- and anti-superlattice-nanocrystalline heterostructures are systematically studied by first-principles and molecular dynamics simulations combined with the Boltzmann transport theory. The thermal conductivity, which is ...
Molecular dynamics and first-principles studies of structural change in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) in crystalline state under high pressur... Molecular dynamics and first-principles studies of structural change in 1,3,5-triamino-2,4,6-trinitrobenzene (TATB) in crystalline ...
In this work, diluted CsI solution is investigated by first principles molecular dynamics simulations. In order to gain a better understanding of how ion pair works together in water, artificial solutions with either Cs+or I−ion are also examined in detail. The production trajectories are analys...
Molecular dynamics simulations of molten NaI at 995 K have been carried out using polarizable ion models based on rigid ion pair potentials to which the anion induced dipole polarization is added. The polarization is added in such a way that point dipoles are induced on the anions by both ...
In particular we present the results of first-principles molecular dynamics (FPMD) simulations of Na2CO3 and NaDCO3 aqueous solutions at HP-HT conditions (see Fig. 1). Our simulations permit the determination of the concentration of species in the solution13, as well as of their Raman spectra...
The microscopic mechanism of the proton diffusion in protonic conductors, Sc-doped SrTiO3 and Y-doped SrCeO3, is studied by a first-principles molecular-dynamics simulation. It is found that the proton forms an O–H bond with the neighboring O ion, and that the frequency of the O–H stre...
We present an ab initio investigation of the structural and electronic properties of the (0001) α-quartz surface. Five different models of this surface are generated by cleavage of the bulk followed by atomic relaxation and constant-temperature molecular dynamics. The most favorable reconstruction pre...