Efficient pressure estimation in molecular simulations without evaluating the virial

Harismiadis, Vassilis I.; Vorholz, Johannes; Panagiotopoulos, Athanassios Z.

doi:10.1063/1.472721

Cited by 82 publications

(67 citation statements)

References 11 publications

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“…3 An alternative route to the calculation of the pressure may be devised by starting from the thermodynamic relation for the change in Helmholtz free energy F in terms of changes in temperature and volume, dF =−SdT − PdV, where S is the entropy. As was first shown by Eppenga and Frenkel 4 for systems of hard platelets and then by Harismiadis et al 5 for systems with continuous potentials, this thermodynamic route can be used to provide a simple expression that relates the equilibrium pressure to an average involving the Boltzmann factor associated with a small volume perturbation ⌬V. Perturbative approaches of this kind ͑which stem from the seminal work of Longuet-Higgins, 6 Barker,7,8 Pople, 9,10 and Zwanzig 11 ͒ are referred to as single-stage free energy difference 12,13 or "virtual-parameter-variation" 14 methods.…”

Section: ͑2͒mentioning

confidence: 72%

“…As a generalization of the earlier work of Eppenga and Frenkel 4 on hard-core particles, Harismiadis et al 5 presented an alternative method for the calculation of the pressure based on Eq. ͑3͒.…”

Section: ͑4͒mentioning

confidence: 99%

“…The method amounts to a numerical estimate of the change in Helmholtz free energy under an isothermal volume perturbation. Following Harismiadis et al, 5 we consider a volume perturbation from V to VЈ = V + ⌬V, with ⌬V Ͼ 0. The associated change in free energy ⌬F = F͑V + ⌬V͒ − F͑V͒ can be expressed as 11…”

Section: ͑4͒mentioning

confidence: 99%

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The nature of the calculation of the pressure in molecular simulations of continuous models from volume perturbations

Miguel

Jackson

2006

The Journal of Chemical Physics

103

109

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We consider some fundamental aspects of the calculation of the pressure from simulations by performing volume perturbations. The method, initially proposed for hard-core potentials by Eppenga and Frenkel ͓Mol. Phys. 52, 1303 ͑1984͔͒ and then extended to continuous potentials by Harismiadis et al. ͓J. Chem. Phys. 105, 8469 ͑1996͔͒, is based on the numerical estimate of the change in Helmholtz free energy associated with the perturbation which, in turn, can be expressed as an ensemble average of the corresponding Boltzmann factor. The approach can be easily generalized to the calculation of components of the pressure tensor and also to ensembles other than the canonical ensemble. The accuracy of the method is assessed by comparing simulation results obtained from the volume-perturbation route with those obtained from the usual virial expression for several prototype fluid models. Monte Carlo simulation data are reported for bulk fluids and for inhomogeneous systems containing a vapor-liquid interface.

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Section: ͑2͒mentioning

confidence: 72%

Section: ͑4͒mentioning

confidence: 99%

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The nature of the calculation of the pressure in molecular simulations of continuous models from volume perturbations

Miguel

Jackson

2006

The Journal of Chemical Physics

103

109

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“…In both cases, a normal simulation of the system is carried out, and a virtual move is performed periodically; this virtual move implies the addition of a particle in the Widom test-particle method, and the change in the area of the interface ͑at constant volume͒ in the test-area method. A similar free-energy perturbation approach has been considered for the calculation of the bulk pressure 46 or the components of the pressure tensor. [47][48][49] Gloor et al 42 have shown that the test-area method can be used for simple systems ͑LJ or square wells͒ with results in full agreement with those obtained from the conventional virial route.…”

Section: Introductionmentioning

confidence: 99%

Surface tension of the most popular models of water by using the test-area simulation method

Vega

Miguel²

2007

The Journal of Chemical Physics

709

105

699

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We consider the calculation of the surface tension from simulations of several models of water, such as the traditional TIP3P, SPC, SPC/E, and TIP4P models, and the new generation of TIP4P-like models including the TIP4P/Ew, TIP4P/Ice, and TIP4P/2005. We employ a thermodynamic route proposed by Gloor et al. ͓J. Chem. Phys. 123, 134703 ͑2005͔͒ to determine the surface tension that involves the estimate of the change in free energy associated with a small change in the interfacial area at constant volume. The values of the surface tension computed from this test-area method are found to be fully consistent with those obtained from the standard mechanical route, which is based on the evaluation of the components of the pressure tensor. We find that most models do not reproduce quantitatively the experimental values of the surface tension of water. The best description of the surface tension is given by those models that provide a better description of the vapor-liquid coexistence curve. The values of the surface tension for the SPC/E and TIP4P/Ew models are found to be in reasonably good agreement with the experimental values. From the present investigation, we conclude that the TIP4P/2005 model is able to accurately describe the surface tension of water over the whole range of temperatures from the triple point to the critical temperature. We also conclude that the test area is an appropriate methodological choice for the calculation of the surface tension not only for simple fluids, but also for complex molecular polar fluids, as is the case of water.

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“…∆L is a small change in system length. It can be shown that the pressure is related to the acceptance ratio of such volume moves by [60] …”

Section: B Monte-carlo Simulationmentioning

confidence: 99%

A density functional approach to ferrogels

Cremer¹,

Heinen²,

Menzel³

et al. 2017

J. Phys.: Condens. Matter

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Ferrogels consist of magnetic colloidal particles embedded in an elastic polymer matrix. As a consequence, their structural and rheological properties are governed by a competition between magnetic particle-particle interactions and mechanical matrix elasticity. Typically, the particles are permanently fixed within the matrix, which makes them distinguishable by their positions. Over time, particle neighbors do not change due to the fixation by the matrix. Here we present a classical density functional approach for such ferrogels. We map the elastic matrix-induced interactions between neighboring colloidal particles distinguishable by their positions onto effective pairwise interactions between indistinguishable particles similar to a "pairwise pseudopotential". Using Monte-Carlo computer simulations, we demonstrate for one-dimensional dipole-spring models of ferrogels that this mapping is justified. We then use the pseudopotential as an input into classical density functional theory of inhomogeneous fluids and predict the bulk elastic modulus of the ferrogel under various conditions. In addition, we propose the use of an "external pseudopotential" when one switches from the viewpoint of a one-dimensional dipole-spring object to a one-dimensional chain embedded in an infinitely extended bulk matrix. Our mapping approach paves the way to describe various inhomogeneous situations of ferrogels using classical density functional concepts of inhomogeneous fluids.

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Efficient pressure estimation in molecular simulations without evaluating the virial

Cited by 82 publications

References 11 publications

The nature of the calculation of the pressure in molecular simulations of continuous models from volume perturbations

The nature of the calculation of the pressure in molecular simulations of continuous models from volume perturbations

Surface tension of the most popular models of water by using the test-area simulation method

A density functional approach to ferrogels

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