Influence of the Periodic Boundary Conditions on the Fluid Structure and on the Thermodynamic Properties Computed from the Molecular Simulations

Janeček, Jiří

doi:10.2516/ogst/2012037

Cited by 2 publications

(3 citation statements)

References 47 publications

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“…Molecular simulations of fluids are affected by implicit finite size effects due to indirect interactions between a particle and two different images. 51,52 The surface tensionwhich is proportional to a difference of the diagonal components of the pressure tensoris considerably more sensitive to these effects compared to, e.g., internal energy or uniform pressure. 47,53 The dependence of the surface tension on the shortest distance between the center of the simulation box and the wall is shown in Figure 3 for the four systems studied in detail.…”

Section: Resultsmentioning

confidence: 99%

“…Molecular simulations of fluids are affected by implicit finite size effects due to indirect interactions between a particle and two different images. , The surface tensionwhich is proportional to a difference of the diagonal components of the pressure tensoris considerably more sensitive to these effects compared to, e.g., internal energy or uniform pressure. , …”

Section: Resultsmentioning

confidence: 99%

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Long Range Corrections for Inhomogeneous Simulations of Mie n–m Potential

Janeček

Said-Aizpuru

Paricaud

2017

J. Chem. Theory Comput.

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The long-range correction scheme for dispersion interactions in inhomogeneous simulations is generalized to Mie n-m potential. The influence of the cutoff distance and lateral dimensions of the simulation box are studied for 8-6, 12-6, and 20-6 Mie fluids at two different temperatures (close and far from the critical point). For sufficiently large systems (2400 particles, R = 3.5σ) equilibrium properties are simulated over the whole vapor-liquid coexistence using the inhomogeneous Monte Carlo simulations, and the results are compared with the Gibbs Ensemble technique and with the square gradient theory combined with the SAFT Mie equation of state.

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Section: Resultsmentioning

confidence: 99%

Section: Resultsmentioning

confidence: 99%

Long Range Corrections for Inhomogeneous Simulations of Mie n–m Potential

Janeček

Said-Aizpuru

Paricaud

2017

J. Chem. Theory Comput.

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“…However, it is in accordance with our previous findings for thermodynamic and structural properties of Lennard-Jones fluid that at liquid densities the implicit finite size effects become negligible if the box size is higher than ten-times the particle diameter. 73,74 The cluster-size distribution function for ethanol at T = 300 K is shown in Figure 7. The simulated distribution (crosses) is compared with three models -2B association scheme of SAFT (solid black line), 3B scheme (dashed red line), and with the model suggested recently by Sillrén et al 33 (dashed-dotted blue line).…”

Section: Figmentioning

confidence: 99%

Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach

Janeček

Paricaud

2013

The Journal of Chemical Physics

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The size distribution and topology of associated clusters for primary alcohols is studied using molecular dynamics simulations. Liquid ethanol, propanol, butanol, hexanol, and octanol are simulated at pressure P = 1 bar and temperatures T = 300 K, T = 350 K, and T = 400 K. The fractions of molecules with different sets of hydrogen bonded partners, the size of associated cluster and the site-site distribution functions between atoms participating on hydrogen bonding are extracted from simulated trajectories. For all alcohols longer than ethanol, the length of the alkyl chain has only a marginal effect on the association. Consequently, related properties like coordination numbers of hydroxyl group, size distribution of associates, or fractions of differently coordinated alcohol molecules are independent on the molecular size. Although we employed a force-field without involved polarizability, we observe a positive cooperativity of hydrogen bonding simply as a consequence of steric and electrostatic interactions. The size and topology of associates is analyzed within the frame of 3B model of statistical association fluid theory. Although this approach enables good thermodynamic description of systems containing associating compounds, several insufficiencies appear in the description at molecular level. © 2013 AIP Publishing LLC.[http://dx.doi.org/10.1063/1.4827107]

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Influence of the Periodic Boundary Conditions on the Fluid Structure and on the Thermodynamic Properties Computed from the Molecular Simulations

Abstract: and available online here Cet article fait partie du dossier thématique ci-dessous publié dans la revue OGST, Vol. 68, n°2, et téléchargeable ici

Cited by 2 publications

References 47 publications

Long Range Corrections for Inhomogeneous Simulations of Mie n–m Potential

Long Range Corrections for Inhomogeneous Simulations of Mie n–m Potential

Size distribution of associated clusters in liquid alcohols: Interpretation of simulation results in the frame of SAFT approach

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