Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline

Nieto‐Draghi, Carlos; Bocahut, Anthony; Creton, Benoît; Havé, Pascal; Ghoufi, Aziz; Wender, Aurélie; Boutin, Anne; Rousseau, Bernard; Nomand, Laurent

doi:10.1080/08927020801993370

Cited by 25 publications

(27 citation statements)

References 59 publications

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“…As described in previous works [16,17], the viscosity can be calculated either in the canonical ensemble (NVT) or in the isobaric-isothermal ensemble (NPT). The Einstein relation was employed to compute the viscosity η of systems of interest using the following expression…”

Section: Molecular Dynamicsmentioning

confidence: 99%

Equilibrium and transport properties of CO2+N2O and CO2+NO mixtures: Molecular simulation and equation of state modelling study

Lachet

Creton

Bruin

et al. 2012

Fluid Phase Equilibria

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In the present study, the thermodynamic behaviour and transport properties of CO 2 +N 2 O and CO 2 +NO mixtures have been investigated using molecular simulation and equation of state modelling. Molecular simulations were based on Monte Carlo and Molecular Dynamics calculations using force fields calibrated from pure component properties and no adjustment of mixture properties was performed. Original force fields were proposed for N 2 O, NO and N 2 O 2 molecules. Special attention must be paid when studying nitric oxide containing systems because this compound can exist as a mixture of monomers (NO) and dimers (N 2 O 2 ) under certain pressure and temperature conditions. Liquid-vapour coexistence properties of the reacting NO-N 2 O 2 system were thus first investigated using combined reaction ensemble and Gibbs ensemble Monte Carlo methods. Using the new force fields proposed, phase compositions, phase densities and phase viscosities were determined for CO 2 +NO x mixtures. Due to the strong similarities between carbon dioxide and nitrous oxide (T c (CO 2 ) = 304.21 K; T c (N 2 O) = 309.57 K; P c (CO 2 ) = 7.38 MPa; P c (N 2 O) = 7.24 MPa), the obtained thermodynamic and transport properties for a CO 2 +N 2 O mixture with 10 mol% of N 2 O are similar to pure CO 2 properties in the whole range of studied temperatures (273 -293 K), in agreement with available experimental data. Calculations of CO 2 +NO equilibrium and transport properties were also performed at three different temperatures in the range of 253 -273 K. At these temperatures, only the monomer form of the nitric oxide (NO) has to be accounted for. The performed calculations are pure predictions since no experimental data are available in the open literature for this system. For a mixture containing 10 mol% of NO, the simulation results show a decrease of the liquid densities and viscosities of 9% and 24% with respect to corresponding pure CO 2 values, respectively. The new pseudo-experimental data generated in this work were finally used to calibrate binary interaction parameters required in standard cubic equations of states. Both Peng-Robinson and Soave-Redlich-Kwong equations of state have been considered and after the regression, they display a decent match with experimental and pseudo-experimental data of the vapour-liquid equilibrium for the two studied mixtures.

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Section: Molecular Dynamicsmentioning

confidence: 99%

Equilibrium and transport properties of CO2+N2O and CO2+NO mixtures: Molecular simulation and equation of state modelling study

Lachet

Creton

Bruin

et al. 2012

Fluid Phase Equilibria

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“…Insofar as quantitative predictions can be obtained, such techniques represent an interesting manner to predict property values for complex fluids, all the more when pressure and temperature conditions make experiments hazardous. For instance, we proposed works dealing with simulations of gasoline and diesel fuels for pressure and/or temperature conditions encountered within injectors, and showed that molecular simulation is appropriate to overcome limits of experimental devices . Similarly, numerical simulations are interesting tools when the considered molecules are toxic for human, which is typically the case of systems containing H 2 S .…”

Section: Computational Methods and Resourcesmentioning

confidence: 99%

“…For instance, we proposed works dealing with simulations of gasoline and diesel fuels for pressure and/or temperature conditions encountered within injectors, and showed that molecular simulation is appropriate to overcome limits of experimental devices. [17,34] Similarly, numerical simulations are interesting tools when the considered molecules are toxic for human, which is typically the case of systems containing H 2 S. [35,36,37] In numerous studies we have reported the use of molecular simulation techniques to obtain pseudo experimental data for gas mixtures. [38,39,40,41,42,43,44] In these studies, simulated vapour-liquid equilibrium data were compared to corresponding experimental data points, and scaling laws together with additional molecular simulation results were used to calculate critical point coordinates.…”

Section: Atomistic Molecular Simulationmentioning

confidence: 99%

Chemoinformatics at IFP Energies Nouvelles: Applications in the Fields of Energy, Transport, and Environment

Creton

2017

Molecular Informatics

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The objective of the present paper is to summarize chemoinformatics based research, and more precisely, the development of quantitative structure property relationships performed at IFP Energies nouvelles (IFPEN) during the last decade. A special focus is proposed on research activities performed in the "Thermodynamics and Molecular Simulation" department, i. e. the use of multiscale molecular simulation methods in responses to projects. Molecular simulation techniques can be envisaged to supplement dataset when experimental information lacks, thus the review includes a section dedicated to molecular simulation codes, development of intermolecular potentials, and some of their possible applications. Know-how and feedback from our experiences in terms of machine learning application for thermophysical property predictions are included in a section dealing with methodological aspects. The generic character of chemoinformatics is emphasized through applications in the fields of energy, transport, and environment, with illustrations for three IFPEN business units: "Transports", "Energy Resources", and "Processes". More precisely, the review focus on different challenges such as the prediction of properties for alternative fuels, the prediction of fuel compatibility with polymeric materials, the prediction of properties for surfactants usable in chemical enhanced oil recovery, and the prediction of guest-host interactions between gases and nanoporous materials in the frame of carbon dioxide capture or gas separation activities.

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“…and 22) using the same values of and r min . 12,13 (and TraPPE-2 14 ), Potoff,18,19 AUA4, 16,47 and TAMie 20,21 force fields. The "short/long" Potoff CH and C parameters are included in parentheses.…”

Section: Torsion Sitesmentioning

confidence: 99%

Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field

Messerly

Shirts

Kazakov

2018

The Journal of Chemical Physics

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Molecular simulation results at extreme temperatures and pressures can supplement experimental data when developing fundamental equations of state. Since most force fields are optimized to agree with vapor-liquid equilibria (VLE) properties, however, the reliability of the molecular simulation results depends on the validity/transferability of the force field at higher temperatures and pressures. As demonstrated in this study, although state-of-the-art united-atom Mie λ-6 potentials for normal and branched alkanes provide accurate estimates for VLE, they tend to over-predict pressures for dense supercritical fluids and compressed liquids. The physical explanation for this observation is that the repulsive barrier is too steep for the "optimal" united-atom Mie λ-6 potential parameterized with VLE properties. Bayesian inference confirms that no feasible combination of nonbonded parameters ( , σ, and λ) is capable of simultaneously predicting saturated vapor pressures, saturated liquid densities, and pressures at high temperatures and densities. This conclusion has both practical and theoretical ramifications, as more realistic non-bonded potentials may be required for accurate extrapolation to high pressures of industrial interest.

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Optimisation of the dynamical behaviour of the anisotropic united atom model of branched alkanes: application to the molecular simulation of fuel gasoline

Cited by 25 publications

References 59 publications

Equilibrium and transport properties of CO2+N2O and CO2+NO mixtures: Molecular simulation and equation of state modelling study

Equilibrium and transport properties of CO2+N2O and CO2+NO mixtures: Molecular simulation and equation of state modelling study

Chemoinformatics at IFP Energies Nouvelles: Applications in the Fields of Energy, Transport, and Environment

Uncertainty quantification confirms unreliable extrapolation toward high pressures for united-atom Mie λ-6 force field

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