Transferability of cross-interaction pair potentials: Vapor-liquid phase equilibria of n-alkane/nitrogen mixtures using the TAMie force field

Waibel, Christian; Stierle, Rolf; Groß, Joachim

doi:10.1016/j.fluid.2017.09.024

Cited by 11 publications

(16 citation statements)

References 64 publications

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“…The force field developed in this study is based on the same intramolecular model and parametrization as the TAMie force field proposed over the last years. − This force field uses a united-atom (UA) approach, in which the molecule is coarse-grained by combining hydrogen atoms with larger neighboring atoms to single interaction sites, leading, for example, to one interaction site for CH 3 groups. For the polarizable force field, we assume the same division of the molecule in interaction sites as that in the classical TAMie force field.…”

Section: Force Field Developmentmentioning

confidence: 99%

“…The most popular classical nonpolarizable force fields with transferable parameters to calculate vapor–liquid equilibria are the Transferable Potentials for Phase Equilibria force field (TraPPE-UA), − the Optimized Potential for Liquid Simulations force field (OPLS-UA), − and the anisotropic united-atom model force field (AUA4). − All of these molecular models represent molecules as united-atom Lennard-Jones sites plus fixed point charges. To improve the flexibility of the molecular model and for a better description of vapor pressure, density data and caloric data, Potoff and co-workers employed the Mie potential instead of the Lennard-Jones model. , In recent years, an effort has been made within our group to develop a transferable classical force field for phase equilibria and thermodynamic properties, referred to as the Transferable Anisotropic Mie force field (TAMie). − All of the above force fields contain only pair-additive van der Waals and fixed point-charge interactions. However, the electron density of a molecule changes depending on the electric field (exerted by surrounding molecules).…”

Section: Introductionmentioning

confidence: 99%

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Polarizable Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Ethers, n-Alkanes, and Nitrogen

Waibel

Groß

2019

J. Chem. Theory Comput.

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This study proposes a Polarizable Transferable Anisotropic Mie (P-TAMie) force field for ethers and mixtures of ethers with n-alkanes and nitrogen. In our approach, polarizability is accounted for using a charge-on-spring model (also referred to as the Drude model or core−shell model) placed on every united-atom site. Parameters for polarizabilities are obtained from ab initio calculations, without the need to introduce empirical scaling factors. The van der Waals parameters and static partial charges are optimized to minimize deviations to experimental vapor pressure and coexisting liquid density data. Vapor−liquid phase equilibria are calculated using Monte Carlo simulations in the grand canonical ensemble, using a MC scheme with multiparticle moves. Correlation results for pure substances and predictions of mixture behavior obtained from the proposed polarizable force field (P-TAMie) are in good agreement with experimental data. We compare the polarizable force field with an analogous nonpolarizable force field, namely, the Transferable Anisotropic Mie (TAMie) force field, where both force fields share the same intramolecular force field and were parametrized using the same objective function. The comparison should thus single out the role of polarizability in predicting phase equilibria. The comparison of P-TAMie with the nonpolarizable TAMie force field, however, shows very similar results of both models. This study does not include water and aqueous mixtures or other pronounced polar substances.

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Section: Force Field Developmentmentioning

confidence: 99%

Section: Introductionmentioning

confidence: 99%

Polarizable Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Ethers, n-Alkanes, and Nitrogen

Waibel

Groß

2019

J. Chem. Theory Comput.

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“…We assess the proposed method for electrostatic interactions through molecular simulations for several molecular substances described with classical force fields as well as with a polarizable force field. The transferable anisotropic Mie (TAMie) force field − is applied to describe ethers, ketones, alkanes, and nitrogen with a classical nonpolarizable force field. For methanol we use the force field proposed by Schnabel et al, and for water we apply the SPC/E water model …”

Section: Molecular Simulation Techniquementioning

confidence: 99%

Section: Molecular Simulation Techniquementioning

confidence: 99%

“…For the interaction between alkyl and nitrogen groups for the mixture of n-pentane with nitrogen we use the mixture parameters κ CH 3 ,N = 0.0087 and κ CH 2 ,N = 0.0509 from previous work. 45 In polarizable force fields one or more inducible dipole moments can be added to the molecular model, accounting for the redistribution of the electron density due to a surrounding electric field (as induced by surrounding molecules). One way to model this induced dipole moment is the charge-on-spring model, which is also referred to as the Drude oscillator model or shell model.…”

Section: Molecular Simulation Techniquementioning

confidence: 99%

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A Modified Shifted Force Approach to the Wolf Summation

Waibel

Feinler

Groß

2018

J. Chem. Theory Comput.

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The Wolf method for calculation of electrostatic interactions in molecular simulations is known to describe the energy well, whereas the forces have discontinuities. For a more reliable description of the forces this method can be extended with a shifted force approach. This leads to a good description of the forces and precise molecular dynamics simulation, but the description of the energy becomes poorer. In this study we propose a modification of a shifted force extension to describe the energy as well as the forces in better agreement to reference data as determined from the Ewald summation. We show that vapor−liquid phase equilibria (VLE) calculated with Monte Carlo simulations in the grand canonical ensemble and dynamic properties calculated with molecular dynamics simulations can be calculated reliably using this modification to describe the electrostatic interactions.

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Absorption

Karayiannis

Laso

2018

Kirk-Othmer Encyclopedia of Chemical Technology

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Absorption, or gas absorption, is a unit operation used in the chemical industry to separate gases by washing or scrubbing a gas mixture with a suitable liquid. One or more of the gas components dissolves or is absorbed in the liquid and is thus removed from the mixture. Absorption is currently one of the most important processes in chemical engineering not only for product recovery but also, and perhaps mainly, for pollutant removal. Intense industrial and academic effort is focused on optimizing the process, in terms process efficiency as well as commercial aspects. In this article, the fundamental principles of gas solubility and mass transfer, design and operation of industrial equipment with relevant examples of typical commercial gas absorption processes are discussed, including recent developments in these areas.

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Transferability of cross-interaction pair potentials: Vapor-liquid phase equilibria of n-alkane/nitrogen mixtures using the TAMie force field

Cited by 11 publications

References 64 publications

Polarizable Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Ethers, n-Alkanes, and Nitrogen

Polarizable Transferable Anisotropic United-Atom Force Field Based on the Mie Potential for Phase Equilibria: Ethers, n-Alkanes, and Nitrogen

A Modified Shifted Force Approach to the Wolf Summation

Absorption

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