Erratum: “Calculation of optical spectra in liquid methanol using molecular dynamics and the chemical potential equalization method” [J. Chem. Phys. 111, 4218 (1999)]

AbstractRecently we developed a new nonequilibrium molecular simulation method [1] that allows the direct study of interdiffusion in multicomponent mixtures. The method combines stochastic insertion and deletion moves characteristic of grand canonical (GC) simulations with molecular dynamics (MD) to control the chemical potential μi of a species i. Restricting the insertions and deletions to two separate control volumes (CV's) one can apply different μ's in distinct locations, and thus create chemical potential gradients. DCV-GCMD can be used to study transient phenomena such as the filling of micropores or used in steady-state mode to determine the diffusion coefficients in multicomponent fluid mixtures. We report on the effects of molecular interactions and demonstrate how in a sufficiently nonideal ternary mixture this can lead to up-hill or reverse diffusion. In addition we introduce a novel extension of DCV-GCMD that is specifically designed for the study of gradient-driven diffusion of molecules that are simply too large to be inserted and deleted.

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Molecular Mechanism of Gas Solubility in Liquid: Constant Chemical Potential Molecular Dynamics Simulations

Journal of Chemical Theory and Computation ◽

10.1021/acs.jctc.0c00450 ◽

2020 ◽

Vol 16 (8) ◽

pp. 5279-5286

Author(s):

Narjes Ansari ◽

Tarak Karmakar ◽

Michele Parrinello

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Molecular Mechanism ◽

Chemical Potential ◽

Gas Solubility ◽

Dynamics Simulations

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Correction: Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation

Physical Chemistry Chemical Physics ◽

10.1039/c8cp91882a ◽

2018 ◽

Vol 20 (41) ◽

pp. 26786-26786

Author(s):

Thi H. Ho ◽

Yoshiyuki Kawazoe ◽

Hung M. Le

Keyword(s):

Molecular Dynamics ◽

Ab Initio ◽

Cross Section ◽

Chem Phys ◽

Ab Initio Molecular Dynamics ◽

Encapsulation Process ◽

Phys Chem Chem Phys

Correction for ‘Penetrating probability and cross section of the Li+–C60 encapsulation process through an ab initio molecular dynamics investigation’ by Thi H. Ho et al., Phys. Chem. Chem. Phys., 2018, 20, 7007–7013.

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Estimation of the Chemical Potential and the Activity of NaCl in Molten DyCl3-NaCl by Molecular Dynamics Simulation

Zeitschrift für Naturforschung A ◽

10.1515/zna-1998-0802 ◽

1998 ◽

Vol 53 (8) ◽

pp. 655-658

Author(s):

Masanori Sakurai ◽

Ryuzo Takagi ◽

Ashok K. Adyaa ◽

Marcelle Gaune-Escard

Keyword(s):

Molecular Dynamics ◽

Phase Diagram ◽

Molecular Dynamics Simulation ◽

Molecular Dynamics Simulations ◽

Chemical Potential ◽

Dynamics Simulation ◽

Dynamics Simulations ◽

Positional Data ◽

Liquidus Temperatures

Abstract Molecular dynamics simulations of molten DyCl3-NaCl were carried out at liquidus temperatures of the phase diagram. The chemical potential and the activity of NaCl was successfully estimated with the method proposed by Powles et al., which requires only positional data of the ions at the temperatures in question.

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