An equation of state for dipolar two-center Lennard–Jones molecules and its application to refrigerants

Kriebel, Christian; Mecke, M.; Winkelmann, Jochen; Vrabec, Jadran; Fischer, Johann

doi:10.1016/s0378-3812(97)00291-4

Cited by 24 publications

(7 citation statements)

References 28 publications

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“…The covered temperature range in this case corresponds to reduced temperatures T * / T ; ranging from N 0.64 to -0.86. (The critical temperature T,' M 3.74 was again estimated by the critical scaling relation using the GD13 simulation data and the result agrees with T: = 3.745 given by the physically based EOS [4]. )…”

Section: Performance Of Direct Simulation Methods and Physically Basesupporting

confidence: 67%

“…Using the physically based EOS for the 2CLJD fluids [4], F = FH + FA + FD, VLE can be determined from equalities of temperature, pressure and chemical potential in the vapour and liquid phases. From the EOS (see Appendix for detailed form), pressure p* and chemical potential p* are obtained using the standard thermodynamic relationships P* p* =f* -T* + T* In p* + P An alternative (and equivalent) way of determining the VLE is to apply the Maxwell equal-area rule *( 1 d; > = -J" P -*dP* P*2 Po y--PU P:…”

Section: Equation Of Statementioning

confidence: 99%

“…For the NpT + TP method the chemical potential was calculated by using Widom's insertion method; 256 test particles were inserted after every timestep. Further simulation details about the GDI method can be found in [17, 181 and about the NpT + TP method in [4,27].…”

Section: Npt Molecular Dynamics Simulationmentioning

confidence: 99%

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Vapour–Liquid Equilibria of Dipolar Two-Centre Lennard-Jones Fluids from a Physically Based Equation of State and Computer Simulations

Lı́sal

Aim

Fischer³

2000

Molecular Simulation

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The paper is concerned with the model fluid consisting of two-centre Lennard-Jones molecules with embedded axial dipole moment (ZCLJD), particularly with its vapourliquid phase equilibrium behaviour as calculated from different molecular simulation methods and from an analytical equation of state. The focus of the present study is the parameter region of large elongations ( L in the range from 0.505 to 1.0) and large dipole moments (p*' in the range from 9 to 12) of the 2CLJD fluid. In order to assess the performance of independent molecular simulation methods and to examine the validity of a physically based equation of state of the augmented van der Waals type within this parametric region, we have calculated the 2CMD model fluid properties along the vapour-liquid coexistence locus by the Gibbs ensemble Monte Carlo method, Gibbs-Duhem integration technique looking at the effect of different starting state points, the NpT plus test particle method, and from the equation of state. Within the entire region examined, fairly good mutual agreement of the independent simulation methods is observed. The equation of state represents a good compromise between the results of different simulation methods at intermediate elongations but fails at large elongations. The extended base of pseudoexperimental data is prerequisite for further equation of state development. 363 3 64 M. L~S A L et a/.

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Section: Performance Of Direct Simulation Methods and Physically Basesupporting

confidence: 67%

Section: Equation Of Statementioning

confidence: 99%

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Vapour–Liquid Equilibria of Dipolar Two-Centre Lennard-Jones Fluids from a Physically Based Equation of State and Computer Simulations

Lı́sal

Aim

Fischer³

2000

Molecular Simulation

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“…In computer simulations of such systems (e.g. [1][2][3][4]), the periodic boundary conditions in the two directions parallel to the interface are usually used, and the range of the dipole-dipole interaction potential is usually greater than the length of the periodically replicated simulation cell [5]. Computer simulations require efficient summation techniques for dipoldipole interactions.…”

Section: Introductionmentioning

confidence: 99%

Lekner summation of dipolar interaction in quasi-two-dimensional simulations

Lishchuk

2002

Molecular Physics

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The Lekner method for calculation of electrostatic interactions in periodically replicated simulation cells is extended to quasi-two-dimensional systems of particles with dipolar interactions. The electric field, potential energy, forces and torques are expressed through rapidly converging series of modified Bessel functions. The method contains no arbitrary parameters, and has no limitations on the simulation box width.

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“…Actually, the mixture parameters k used Muller et al, 1993; . Kriebel et al, 1996Kriebel et al, , 1997 , it was shown that the molecular elongation has little influence on the dipolar free energy. Therefore, it was suggested in Part I that F be assumed to D be independent of the anisotropy parameter ␣ .…”

mentioning

confidence: 99%

Backone family of equations of state: 2. Nonpolar and polar fluid mixtures

et al. 2001

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In the BACKONE equations the Helmholtz energy F is written as the sum F = FH + FA + FD + FQ, where FH is the hard‐body contribution, FA the attractive dispersion force contribution, FD the dipolar, and FQ the quadrupolar contribution. In Part 1 of this article (Müller et al., 1996a) the construction of BACKONE and its application to pure fluids were presented. In the extension to mixtures, for each term of F a specific mixing rule is used. This concept requires only one adjustable state‐independent binary mixture parameter. To demonstrate the feasibility of this approach, predictions of phase equilibria, including a liquid–liquid equilibrium and other thermodynamic properties, are given for 20 binary fluid mixtures from the groups: nonpolar + nonpolar; nonpolar + dipolar; nonpolar + quadrupolar; and polar + polar.

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An equation of state for dipolar two-center Lennard–Jones molecules and its application to refrigerants

Cited by 24 publications

References 28 publications

Vapour–Liquid Equilibria of Dipolar Two-Centre Lennard-Jones Fluids from a Physically Based Equation of State and Computer Simulations

Vapour–Liquid Equilibria of Dipolar Two-Centre Lennard-Jones Fluids from a Physically Based Equation of State and Computer Simulations

Lekner summation of dipolar interaction in quasi-two-dimensional simulations

Backone family of equations of state: 2. Nonpolar and polar fluid mixtures

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