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 has implemented fully flexible, all-atom models for water and trehalose and used both Monte Carlo and simulations to address the structural and dynamic simulation of this promising cryoprotective system.
TL;DR: In this article, molecular dynamics simulations have been conducted to understand the mechanism for bubble formation on a platinum substrate with particular emphasis on the surface texture, and the nano-sized bubbles are formed under different degree of superheat and surface conditions.
TL;DR: The description of the fluid-phase behavior and the prediction of the other thermophysical properties obtained by molecular simulation using the SAFT-γ CG Mie force fields are found to be of comparable quality (and sometimes superior) to that obtained using the more sophisticated all-atom (AA) and united- atom (UA) models commonly employed in the field.
TL;DR: In this paper, two different implementations of time-dependent density functional theory (TDDFT) for use in excited state molecular dynamics simulations are described, one based on the linear response formulation and the other using a time propagation scheme for the electronic wave functions.
TL;DR: In this article, the role played by the catalyst is studied both experimentally and theoretically, and it is shown that the ropes are always found attached to metallic particles about ten times larger than the tube diameter.
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.