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Smith, Mary S.

doi:10.1007/978-1-4684-9922-3_5

Cited by 3 publications

(2 citation statements)

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“…The partial charge values and Buckingham potential parameters are listed in Table 1. The computer code used in this work is DL_POLY 2.14 [5] modified to have continuous cooling over a specified temperature range. The simulations are carried out with a combination of the NVT ensemble using the Berendsen thermostat and the NVE ensemble.…”

Section: Simulation Methodologymentioning

confidence: 99%

Understanding lanthanum aluminate glass structure by correlating molecular dynamics simulation results with neutron and X-ray scattering data

Du¹,

Corrales²

2007

Journal of Non-Crystalline Solids

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Section: Simulation Methodologymentioning

confidence: 99%

Understanding lanthanum aluminate glass structure by correlating molecular dynamics simulation results with neutron and X-ray scattering data

Du¹,

Corrales²

2007

Journal of Non-Crystalline Solids

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“…MD simulations are performed to determine the phase boundaries of a number of systems interacting via Mie pair potentials selected in terms of the value of the parameter α presented above. The MD code DL_POLY (version 2.20) [60] is used to perform all calculations, with the Nosé-Hoover thermostat implemented to ensure an average constant temperature throughout the timescale of each simulation. The equations of motion are integrated using the velocity Verlet algorithm using periodic boundary conditions in the three directions.…”

Section: Simulation Detailsmentioning

confidence: 99%

A corresponding-states framework for the description of the Mie family of intermolecular potentials

et al. 2015

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The Mie (λ r , λ a) intermolecular pair potential has been suggested as an alternative to the traditional Lennard-Jones (12-6) potential for modelling real systems both via simulation and theory as its implementation leads to an accuracy and flexibility in the determination of thermophysical properties that cannot be obtained when potentials of fixed range are considered. An additional advantage of using variable-range potentials is noted in the development of coarse-grained models where, as the superatoms become larger, the effective potentials are seen to become softer. However, the larger number of parameters that characterise the Mie potential (λ r , λ a , σ , ε) can hinder a rational study of the particular effects that each individual parameter have on the observed thermodynamic properties and phase equilibria, and higher degeneracy of models is observed. Here a three-parameter corresponding states model is presented in which a cohesive third parameter α is proposed following a perturbation expansion and assuming a mean-field limit. It is shown that in this approximation the free energy of any two Mie systems sharing the same value of α will be the same. The parameter α is an explicit function of the repulsive and attractive exponents and consequently dictates the form of the intermolecular pair potential. Molecular dynamics simulations of a variety of Mie systems over a range of values of α are carried out and the solid-liquid, liquid-vapour and vapour-solid phase boundaries for the systems considered are presented. Using the simulation data, we confirm that systems of the same α exhibit conformal phase behaviour for the fluid-phase properties as well as for the solid-fluid boundary, although larger differences are noted in the solid region; these can be related to the approximations in the definition of the parameter. Furthermore, it is found that the temperature range over which the vapour-liquid envelope of a given Mie system is stable follows a linear dependency with α when expressed as the ratio of the critical-point temperature to the triple-point temperature. The limit where potentials of the Mie family will not present a stable fluid envelope is predicted in terms of the parameter α and the result is found to be in excellent agreement with previous studies. This unique relation between the fluid range and the cohesive parameter α is shown to be useful to limit the pairs of Mie exponents that can be used in coarse-grained potentials to treat real systems in order to obtain temperature ranges of stability for the fluid envelope consistent with experiment.

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Structure of Water Saturated CTMA-Montmorillonite Hybrid: Molecular Dynamics Simulation Investigation

Zhu

Shapley

Molinari

et al. 2011

AMR

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Molecular dynamics (MD) simulations have been used to investigate the interlayer structure of water saturated organoclays. The basal spacing values of cetyltrimethylammonium (CTMA) intercalated montmorillonite (CTMA-Mont) in dry and water saturated states were detected using XRD. Then the results were compared with simulation results of dry CTMA-Mont. The MD simulations show that the CTMA cations form layer structures on siloxane surface and aggregate in the interlayer space. Water molecules can access part of the siloxane surface and form H-bonds with surface oxygen atoms by donating one or two of the hydrogen atoms. Thus, the water molecules close to the surface have a preferred orientation with the dipole pointing towards the surface, while in the interlayer space, the water molecules aggregate to form large clusters. The H-bonds between surface oxygen and water molecules are shown to be slightly weaker than those between water molecules. Although water molecules within interlayer space can form strong H-bonds as in bulk water the number of H-bond for each water molecule is reduced. Our results indicate that MD simulations represent a useful tool for exploring the microstructure of water saturated organoclays.

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Cited by 3 publications

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Understanding lanthanum aluminate glass structure by correlating molecular dynamics simulation results with neutron and X-ray scattering data

Understanding lanthanum aluminate glass structure by correlating molecular dynamics simulation results with neutron and X-ray scattering data

A corresponding-states framework for the description of the Mie family of intermolecular potentials

Structure of Water Saturated CTMA-Montmorillonite Hybrid: Molecular Dynamics Simulation Investigation

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