From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool

Maginn, Edward J.

doi:10.1002/aic.11932

Cited by 106 publications

(74 citation statements)

References 38 publications

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“…1 Based on mathematical representations of the intermolecular Additional Supporting Information may be found in online version of this article. Correspondence concerning this article should be addressed to J. Vrabec at jadran.vrabec@upb.de.…”

Section: Introductionmentioning

confidence: 99%

Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation

et al. 2011

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Vapor-liquid equilibria (VLE) of nine binary mixtures containing hydrogen chloride or phosgene in the solvents benzene, chlorobenzene, ortho-dichlorobenzene, and toluene as well as the mixture hydrogen chloride þ phosgene are predicted by molecular modeling and simulation. The underlying force fields for the pure substances are developed on the basis of quantum chemical information on molecular geometry and electrostatics. These are individually optimized to experimental pure fluid data on the vapor pressure and saturated liquid density, where the deviations are typically less than 5 and 0.5 %, respectively. The unlike dispersive interaction is optimized for seven of the nine studied binaries. Previously unpublished experimental binary VLE data, measured by BASF in the vicinity of ambient temperature, are predominantly used for these fits. VLE data, including dew point composition, saturated densities and enthalpy of vaporization, are predicted for a wide range of temperatures and compositions.

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Section: Introductionmentioning

confidence: 99%

Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation

et al. 2011

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“…The estimation of thermophysical properties is traditionally performed with a range of empirical methods [3]. However, recent advances in methods based on molecular simulations (e.g., Monte Carlo or molecular dynamics) [4,5] open new possibilities for estimation of thermophysical properties by more theoretically sound means. Unlike empirical approaches that use different estimation methods for each individual property, potentially leading to inconsistencies among them, molecular simulation methods produce property values that are consistent with each other.…”

Section: Introductionmentioning

confidence: 99%

Monte Carlo Simulation of Vapor–Liquid Equilibria for Perfluoropropane (R-218) and 2,3,3,3-Tetrafluoropropene (R-1234yf)

2010

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Thermophysical properties of two refrigerants (perfluoropropane and 2,3,3,3-tetrafluoropropene) were computed using Monte Carlo methods with the OPLS-AA (Optimized Potentials for Liquid Simulations-All Atoms) forcefield. Original OPLS-AA parameters were extended to include an F atom attached to a double bond in 2,3,3,3-tetrafluoropropene and modified to produce the correct stationary geometry for this compound. The results of the simulations for critical parameters, saturated densities, saturated pressures, liquid densities, and vaporization enthalpies are in good agreement with available experimental data and equation of state models. Systematic deviations between the experimental data and the predicted values were observed for liquid densities and saturated pressures, suggesting that further refinement of forcefield parameters that can lead to better accuracy may be possible.

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“…Because the free enthalpy is a state function the left and the right branch of the PMFs should result in the same standard binding free enthalpy when evaluated with Eq. (6). Therefore, the depths of the PMF when evaluated from the left or from the right PMF branch, respectively, are related by ΔW R,left -ΔW R,right = RTln(l b,left /l b,right ).…”

Section: Standard Binding Free Enthalpy Of Primary Alcohols To A-cyclmentioning

confidence: 99%

“…Molecular simulation techniques using classical force fields is probably the most direct way to theoretically explore molecular behavior in the condensed phase that may not be accessible experimentally at all, or may be impeded by high cost or the difficulty of detangling multivariate relationships through indirect experimental measurements, making this tool complementary to experimental techniques. Molecular simulations are used in a discovery driven mode (i.e., to explain or search for new phenomena) but also more and more in a data-driven manner (i.e., to predict properties, test theories and models, or to validate difficult experiments) [6]. Property prediction is directly linked to two major challenges in molecular simulation, referred to as the force-field problem and the sampling problem [7].…”

Section: Introductionmentioning

confidence: 99%

Molecular Simulations of Thermodynamic Properties for the Systemα‐Cyclodextrin/Alcohol in Aqueous Solution

Markthaler

Gebhardt

Jakobtorweihen

et al. 2017

Chemie Ingenieur Technik

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Free-energy calculations based on molecular simulations provide access to a wide range of thermodynamic properties such as the solubility and partitioning of a molecule in and between various phases. It is demonstrated how molecular dynamics free-energy simulations may be used to obtain the solubilities of primary alcohols and n-alkanes in water and binding affinities of primary alcohols to a-cyclodextrin. The equivalence of two distinct routes to calculate binding free energies is shown leading to the conclusion that host-guest binding affinities may be used to probe the underlying molecular force field.

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From discovery to data: What must happen for molecular simulation to become a mainstream chemical engineering tool

Cited by 106 publications

References 38 publications

Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation

Vapor–liquid equilibria of hydrogen chloride, phosgene, benzene, chlorobenzene, ortho‐dichlorobenzene, and toluene by molecular simulation

Monte Carlo Simulation of Vapor–Liquid Equilibria for Perfluoropropane (R-218) and 2,3,3,3-Tetrafluoropropene (R-1234yf)

Molecular Simulations of Thermodynamic Properties for the Systemα‐Cyclodextrin/Alcohol in Aqueous Solution

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