In this article, the authors compared the canonical distribution in both momentum and coordinate space with three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 77, 63 (1983); and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983).
Abstract:
Three recently proposed constant temperature molecular dynamics methods by: (i) Nose (Mol. Phys., to be published); (ii) Hoover et al. [Phys. Rev. Lett. 48, 1818 (1982)], and Evans and Morriss [Chem. Phys. 77, 63 (1983)]; and (iii) Haile and Gupta [J. Chem. Phys. 79, 3067 (1983)] are examined analytically via calculating the equilibrium distribution functions and comparing them with that of the canonical ensemble. Except for effects due to momentum and angular momentum conservation, method (1) yields the rigorous canonical distribution in both momentum and coordinate space. Method (2) can be made rigorous in coordinate space, and can be derived from method (1) by imposing a specific constraint. Method (3) is not rigorous and gives a deviation of order N−1/2 from the canonical distribution (N the number of particles). The results for the constant temperature–constant pressure ensemble are similar to the canonical ensemble case.
TL;DR: This work combines first-principles calculations of forces with the direct nonequilibrium molecular dynamics method to determine the lattice thermal conductivity k of periclase (MgO) up to conditions representative of the Earth's core-mantle boundary.
TL;DR: It is hoped that first principles modelling of biological structure-function relationships are approaching a reality by reviewing some of the major software and functionality advances that enable insightful electronic structure calculations to be performed on systems comprising many thousands of atoms.
TL;DR: In this paper, the authors investigate the adsorption of citric acid molecules to the (0001) and (010) surfaces of hydroxyapatite and find that the acid molecules attach to the surfaces, rather than remain in the bulk water.
TL;DR: A variable charge reactive empirical potential for carbon-based materials, hydrocarbons, organometallics, and their interfaces is developed within the framework of charge optimized many-body (COMB) potentials, providing a powerful method to simulate the complex chemistry of many-atom systems in changing environments.
TL;DR: In this paper, the authors provided extensive first-principle molecular dynamics simulations of the LiCl-KCl molten salt system that are validated against existing literature, and the basic thermokinetic properties of volume, thermal expansion, bulk modulus, and diffusivity were calculated for LiCl, KCl and the eutectic LiCl−KCl liquids at multiple temperatures.
TL;DR: In this paper, a new Lagrangian formulation is introduced to make molecular dynamics (MD) calculations on systems under the most general externally applied, conditions of stress, which is well suited to the study of structural transformations in solids under external stress and at finite temperature.
TL;DR: In this paper, it is shown that time averages of properties of the simulated fluid are equal to averages over the isoenthalpic-isobaric, canonical, and isothermal-isboric ensembles.
TL;DR: In this paper, it was shown that different pair potentials lead to different crystal structures, with the use of a Lagrangian which allows for the variation of the shape and size of the periodically repeating molecular-dynamics cell.
TL;DR: The constant pressure molecular dynamics (MD) method proposed by Andersen and extended by Parrinello and Rahman to allow changes in the shape of the MD cell is discussed in this paper.
TL;DR: In this article, the molecular dynamics algorithm of Verlet was extended to study dense neutral assemblies of charged particles under specified V-T conditions, and the results were obtained for liquid alkali chlorides at 1273°K.
Q1. What are the contributions mentioned in the paper "Aqueous microsolvation of cdcl 2 : density functional theory and born-oppenheimer molecular dynamics studies" ?
Ramirez-Solis et al. this paper reported a systematic quantum chemical study of the structures, vibrational frequencies and the water binding energies of the CdCl2-H2O ) n ( n = 1-24 ) microsolvated species.
Q2. What future works have the authors mentioned in the paper "Aqueous microsolvation of cdcl 2 : density functional theory and born-oppenheimer molecular dynamics studies" ?
However, the authors stress that the conclusions ( especially those concerning the penta vs. hexacoordination around Cd ) extracted from these simulations pertain only to gas-phase hydration since the dynamic many-body effects arising from the third and subsequent shells of solvation are missing, therefore, further studies must be done to accurately address the solvation in the liquid medium. 21 In particular when the authors consider the full liquid solvation they wish to answer if, as they found for HgCl2, there exists an CdCl2– ( H2O ) k effective solute, what is the number k and what are its symmetry properties, i. e., the local coordination environment of the Cd atom in the liquid phase. Their final goal will be to study the structural and energetic properties of CdCl2 in the condensed liquid phase through classical MC simulations and applying the quasi-chemical theory of Pratt et al. using refined ab initio derived interaction potentials. The understanding of the solvation of CdCl2 in the condensed aqueous phase requires the use of sophisticated classical Cd ( II ) -water, Cl-water and CdCl2water-water non-additive interaction potentials in conjunction with Monte Carlo or molecular dynamics simulations for the solution.