### Abstract

Extrapolation schemes based on Taylor series expansion to determine the vapour-liquid equilibrium (VLE) curves of pure molecular fluids are presented for the NpH and μVL versions of the Gibbs ensemble Monte Carlo (GEMC) simulations. The coexistence curves of the various configurational quantities can be expressed as Taylor series around the simulated equilibrium point as a function of pressure in the NpH version and chemical potential in the μVL version. The coefficients of the Taylor series are calculated from single GEMC simulations using Clapeyron-like equations and fluctuation formulas. A Padé approximant is used to widen the range where the extrapolation is accurate. These methods are demonstrated on atomic Lennard-Jones fluid. The procedure is found to be an accurate and useful tool to calculate wide sections of the VLE curves. With this procedure the saturation heat capacity can be directly determined using the calculated derivatives.

Original language | English |
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Pages (from-to) | 549-558 |

Number of pages | 10 |

Journal | Molecular Simulation |

Volume | 30 |

Issue number | 8 |

DOIs | |

Publication status | Published - Jul 15 2004 |

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### Keywords

- μVL ensemble
- NpH ensemble
- Taylor series expansion
- Vapour-liquid equilibria

### ASJC Scopus subject areas

- Atomic and Molecular Physics, and Optics

### Cite this

**The extrapolation of vapour-liquid equilibrium curves of pure fluids in alternative Gibbs ensemble monte carlo implementations.** / Merényi, László; Kristóf, T.

Research output: Contribution to journal › Article

*Molecular Simulation*, vol. 30, no. 8, pp. 549-558. https://doi.org/10.1080/08927020410001715373

}

TY - JOUR

T1 - The extrapolation of vapour-liquid equilibrium curves of pure fluids in alternative Gibbs ensemble monte carlo implementations

AU - Merényi, László

AU - Kristóf, T.

PY - 2004/7/15

Y1 - 2004/7/15

N2 - Extrapolation schemes based on Taylor series expansion to determine the vapour-liquid equilibrium (VLE) curves of pure molecular fluids are presented for the NpH and μVL versions of the Gibbs ensemble Monte Carlo (GEMC) simulations. The coexistence curves of the various configurational quantities can be expressed as Taylor series around the simulated equilibrium point as a function of pressure in the NpH version and chemical potential in the μVL version. The coefficients of the Taylor series are calculated from single GEMC simulations using Clapeyron-like equations and fluctuation formulas. A Padé approximant is used to widen the range where the extrapolation is accurate. These methods are demonstrated on atomic Lennard-Jones fluid. The procedure is found to be an accurate and useful tool to calculate wide sections of the VLE curves. With this procedure the saturation heat capacity can be directly determined using the calculated derivatives.

AB - Extrapolation schemes based on Taylor series expansion to determine the vapour-liquid equilibrium (VLE) curves of pure molecular fluids are presented for the NpH and μVL versions of the Gibbs ensemble Monte Carlo (GEMC) simulations. The coexistence curves of the various configurational quantities can be expressed as Taylor series around the simulated equilibrium point as a function of pressure in the NpH version and chemical potential in the μVL version. The coefficients of the Taylor series are calculated from single GEMC simulations using Clapeyron-like equations and fluctuation formulas. A Padé approximant is used to widen the range where the extrapolation is accurate. These methods are demonstrated on atomic Lennard-Jones fluid. The procedure is found to be an accurate and useful tool to calculate wide sections of the VLE curves. With this procedure the saturation heat capacity can be directly determined using the calculated derivatives.

KW - μVL ensemble

KW - NpH ensemble

KW - Taylor series expansion

KW - Vapour-liquid equilibria

UR - http://www.scopus.com/inward/record.url?scp=11144268057&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=11144268057&partnerID=8YFLogxK

U2 - 10.1080/08927020410001715373

DO - 10.1080/08927020410001715373

M3 - Article

VL - 30

SP - 549

EP - 558

JO - Molecular Simulation

JF - Molecular Simulation

SN - 0892-7022

IS - 8

ER -