Journal ArticleDOI
Direct Evaluation of Solid–Liquid Equilibria by Molecular Dynamics Using Gibbs-Duhem Integration
Martin Lísal,Vaclav Vacek +1 more
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In this article, the Gibbs-Duhem integration combines the best elements of the Gibbs ensemble Monte Carlo technique and thermodynamic integration for direct evaluation of solid-liquid equilibria by molecullar dynamics.Abstract:
An application of the Gibbs-Duhem integration [D. A. Kolke, J. Chem. Phys., 98, 4149 (1993)] for the direct evaluation of solid–liquid equilibria by molecullar dynamics is presented. The Gibbs-Duhem integration combines the best elements of the Gibbs ensemble Monte Carlo technique and thermodynamic integration. Given conditions of coexistence at one coexistence point, simultaneous but independent constant pressure-constant temperature colecular dynamics simulations of each phase are caried out in succession along saturation lines. In each simulation, the saturated pressure is adjusted to satisfy the Clapeyron equation, a first-order nonlinear differential equation that prescribes how the pressure must change with the temperature to maintain coexistence. The Clapeyron equation is solved by the predictor–corrector method. Running averages of enthalpy and density of each phase are used to evaluate the right-hand side of the Clapeyron equation. The Gibbs-Duhem integration method is applied to a two-c...read more
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Determination of phase diagrams via computer simulation: methodology and applications to water, electrolytes and proteins
TL;DR: In this paper, the authors focus on the determination of phase diagrams by computer simulation, with particular attention to the fluid-solid and solid-solid equilibria, and the methodology to compute the free energy of solid phases is discussed.
Journal ArticleDOI
A new phase diagram of water under negative pressure: The rise of the lowest-density clathrate s-III.
Yingying Huang,Yingying Huang,Chongqin Zhu,Chongqin Zhu,Lu Wang,Xiaoxiao Cao,Yan Su,Xue Jiang,Sheng Meng,Jijun Zhao,Xiao Cheng Zeng,Xiao Cheng Zeng +11 more
TL;DR: In this article, a new phase diagram of water ice with TIP4P/2005 (four-point transferable intermolecular potential/2005) model potential is constructed by considering a variety of candidate phases.
Journal ArticleDOI
The global phase diagram of the Gay–Berne model
Enrique de Miguel,Carlos Vega +1 more
TL;DR: The phase diagram of the Gay-Berne model with anisotropy parameters κ = 3, κ′=5 has been evaluated by means of computer simulations as mentioned in this paper.
Journal ArticleDOI
Prediction of a new ice clathrate with record low density: A potential candidate as ice XIX in guest-free form
Yingying Huang,Yingying Huang,Chongqin Zhu,Lu Wang,Jijun Zhao,Xiao Cheng Zeng,Xiao Cheng Zeng +6 more
TL;DR: Using extensive Monte Carlo packing algorithm and dispersion-corrected density functional theory optimization, a new cubic crystalline phase of ice clathrate, named as s-IV, was predicted in this paper.
Journal ArticleDOI
The phase diagram of the two center Lennard-Jones model as obtained from computer simulation and Wertheim's thermodynamic perturbation theory
Carlos Vega,Carl McBride,E. de Miguel,Felipe J. Blas,Amparo Galindo,Amparo Galindo,Amparo Galindo +6 more
TL;DR: In this article, the global phase diagram of two-center Lennard-Jones (2CLJ) model molecules of bond length L =σ has been determined by computer simulation.
References
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Computer Simulation of Liquids
Michael P. Allen,D. J. Tildesley +1 more
TL;DR: In this paper, the gear predictor -corrector is used to calculate forces and torques in a non-equilibrium molecular dynamics simulation using Monte Carlo methods. But it is not suitable for the gear prediction problem.
Journal ArticleDOI
Crystal structure and pair potentials: A molecular-dynamics study
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.
Journal ArticleDOI
Phase Transitions of the Lennard-Jones System
Jean-Pierre Hansen,Loup Verlet +1 more
TL;DR: In this paper, Monte Carlo computations have been performed in order to determine the phase transitions of a system of particles interacting through a Lennard-Jones potential, and an indirect determination of the phase transition of the hard-sphere gas is made which is essentially in agreement with the results of more direct calculations.