An assessment of the sigma enlarging bridge function for a Lennard-Jones solution using a solvent-solvent correlation function obtained from molecular dynamics simulation

Miyata, Tatsuhiko; Ogasawara, Yu; Fujii, Takahiro; Yano, Daigo; Ebato, Yuki

doi:10.1016/j.molliq.2019.111167

Cited by 7 publications

(5 citation statements)

References 29 publications

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“…Therefore, it is necessary to optimize the r 0 value. In the previous studies on monatomic LJ fluids, 15,16 this optimization was mainly judged in terms of the r 0 -dependence of the isothermal compressibility κ T . In this study, we add two more criteria: the r 0 -dependence of the excess internal energy u ex and that of the pressure p.…”

Section: Resultsmentioning

confidence: 99%

“…This conclusion is similar to that obtained for LJ fluids in the previous studies. 15,16 The bridge function was extracted using the MD-KGK hybrid closure method. The bridge function for a cation-cation pair b CC (r) and that for a cation-anion pair b CA (r) were significantly different from each other.…”

Section: Discussionmentioning

confidence: 99%

“…The calculation of the solvation is quantitatively affected not only by the accuracy of the approximation employed for the IET calculation between the solute and solvent but also by the quality of the solvent susceptibility response function. 15,16 As a matter of course, using an accurate solvent susceptibility response function leads to an accurate calculation of the solvation. This study focuses on a method to accurately obtain a solvent susceptibility response function.…”

Section: Introductionmentioning

confidence: 99%

“…Our group has also studied the hybrid closure method for LJ fluids, taking the application of the method to the solvation in mind. 15,16 When the IETs are applied to systems consisting of complicated polyatomic molecules such as proteins, a versatile potential model is often used [for example, Assisted Model Building with Energy Refinement (AMBER), 31 Chemistry at Harvard Molecular Mechanics (CHARMM), 32 Optimized Potentials for Liquid Simulations (OPLS), 33 and Groningen Molecular Simulation (GROMOS) 34 ]. These versatile potential models are expressed by a superposition of the LJ and Coulomb potentials.…”

Section: Introductionmentioning

confidence: 99%

“…This article discusses the hybrid closure method, which is a method to extend the RDF of modeled molten salt obtained by an MD simulation to a long-ranged space by incorporating it into the closure relation of the IET. While the hybrid closure method has been studied for single-component systems, 15,16,[26][27][28][29][30] this study considers a two-component system. Furthermore, we also discuss the accuracy of the hypernetted chain (HNC), Kovalenko-Hirata (KH), and Kobryn-Gusarov-Kovalenko (KGK) closures, which are existing closure approximations, when they are applied to the modeled molten salt.…”

Section: Introductionmentioning

confidence: 99%

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A study on the extension of correlation functions obtained from molecular dynamics simulations by the Ornstein–Zernike theory for modeled molten salts

Miyata,

Funahara,

Omori

et al. 2023

AIP Advances

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We extend the correlation functions obtained by molecular dynamics (MD) simulation for a molten salt modeled as a superposition of the Lennard-Jones (LJ) and Coulomb potentials using the hybrid closure method, which employs the Ornstein–Zernike (OZ) theory coupled with a closure relation. An appropriate distance for switching the short-range MD part and the long-range OZ part is determined by monitoring the isothermal compressibility, excess internal energy, and pressure. The Kobryn–Gusarov–Kovalenko (KGK) closure relation is mainly employed for the hybrid closure method (MD–KGK hybrid closure). The hybrid closure with either the hypernetted chain (HNC) or Kovalenko–Hirata (KH) closure was also tested to confirm that the performance was almost equivalent to one another among the MD–HNC, MD–KH, and MD–KGK methods. The bridge function for the model molten salt is extracted using the MD–KGK hybrid closure method. At a high-density state, the bridge function shows a steep increase in the repulsive core region, as is often observed for simple fluids, whereas when the density is relatively low, the bridge function for the cation–anion pair shows a downward-sloping behavior. Furthermore, the accuracies of excess internal energy, pressure, and isothermal compressibility were also examined for the HNC, KH, and KGK approximations. For molten salt systems, these approximations exhibited a similar behavior to those for monatomic LJ fluids, especially in the high-density state. The analysis of the integrand for excess internal energy and pressure is also discussed.

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Section: Resultsmentioning

confidence: 99%

Section: Discussionmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%