Gas‐phase and liquid‐state properties of esters, nitriles, and nitro compounds with the OPLS‐AA force field

Price, Melissa L. P.; Ostrovsky, Dennis; Jorgensen, William L.

doi:10.1002/jcc.1092

Cited by 464 publications

(489 citation statements)

References 41 publications

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“…For instance, Price et al 17 simulated NB using the OPLS-AA potential and obtained values for the density, enthalpy of vaporization and heat capacity in good agreement with experimental data. Price and Brooks 18 have improved the agreement between simulated and experimental enthalpies of vaporization and free energies of hydration, by slightly increasing the L-J well depth of the nitrogen atom.…”

Section: Potentials and Methodsmentioning

confidence: 66%

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Molecular Dynamics Study of 2-Nitrophenyl Octyl Ether and Nitrobenzene

et al. 2006

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The pure organic liquids nitrobenzene (NB) and 2-nitrophenyl octyl ether (NPOE) have been studied by means of molecular dynamics simulations. Both solvents are extremely important in various interfacial processes, mainly connected with ion transfer taking place across the interface with water. Thermodynamic (mass density, enthalpy of vaporization, isothermal compressibility, dipole moment) and dynamic (viscosities and self-diffusion coefficients) properties of both liquids have been calculated and are in very good agreement with the experimental data. In the case of NB, several potentials have been tested and the obtained results compared and discussed. In most cases, the OPLS all-atom potential gives results that are in better agreement with available experimental values. Atomic radial distribution functions, dihedral and angle distributions, as well as dipole-orientation correlation functions are used to probe the structure and interactions of the bulk molecules of both organic solvents. These were seen to be very similar in terms of structure and thermodynamics, but quite distinct in terms of dynamic behavior, with NPOE showing a much slower dynamic response than NB. A simulation study of the simple Cl -and K + ions dissolved in both solvents has been also undertaken, revealing details about the diffusion and solvation mechanisms of these ions. It was found that in both liquids the positive potassium ion is solvated by the negative end of the molecular dipole, whereas the negative chloride ion is solvated by the positive end of the dipole.

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Section: Potentials and Methodsmentioning

confidence: 66%

“…As for the NPOE molecule, because there are no previously reported simulations, the OPLS-AA force field 17,21 was applied for the bulk liquid simulations. The L-J parameters and point charges for NPOE are given in Table 1.…”

Section: Potentials and Methodsmentioning

confidence: 99%

Molecular Dynamics Study of 2-Nitrophenyl Octyl Ether and Nitrobenzene

et al. 2006

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“…An all atom representation model has been used for both PMMA and graphene. The atomistic force field, which has been used for the description of the intermolecular and intramolecular interactions of PMMA, is based on OPLS (Jorgensen et al 1996;Price et al 2001 (Steele 1973). Graphene has been represented as a set of LJ carbon atoms, centered at their crystallographic positions.…”

Section: Simulation Methods and Systemsmentioning

confidence: 99%

Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations

Rissanou

Harmandaris

2013

J Nanopart Res

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The main goal of the present work is to examine the effect of graphene layers on the structural and dynamical properties of polymer systems. We study hybrid poly(methyl methacrylate) (PMMA)/graphene interfacial systems, through detailed atomistic molecular dynamics (MD) simulations. In order to characterize the interface, various properties related to density, structure and dynamics of polymer chains are calculated, as a function of the distance from the substrate. A series of different hybrid systems, with width ranging between [2. 60 -13.35] nm, are being modeled. In addition, we compare the properties of the macromolecular chains to the properties of the corresponding bulk system at the same temperature. We observe a strong effect of graphene layers on both structure and dynamics of the PMMA chains. Furthermore the PMMA/graphene interface is characterized by different length scales, depending on the actual property we probe:Density of PMMA polymer chains is larger than the bulk value, for polymer chains close

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“…Two popular non-polarizable CO2 force fields are the "elementary physical model" (EPM2) by Harris and Yung, 23 which gives reasonable agreement with experimental data for a variety of properties, and the "transferable potential for phase equilibria" (TraPPE) by Potoff and Siepmann, 24 which accurately reproduces pure CO2 phase behavior and yields satisfactory results for mixtures with n-alkanes. 24 More details about these and other CO2 models are discussed in the studies by Jiang et al 25 and Moultos et al [26][27][28] Two of the most widely used force fields for hydrocarbons are the "optimized potentials for liquid simulations" (OPLS) model developed by Jorgensen and co-workers [29][30][31][32] and the TraPPE model by Siepmann and co-workers. [33][34] Particularly, OPLS-AA [29][30] is an explicit hydrogen model, with most of parameters adopted from the united-atom OPLS [31][32] and AMBER force fields, 35 which yields very good agreement with experimental data on thermodynamic properties for many organic molecules including alkanes, alkenes, alcohols and many other.…”

Section: Introductionmentioning

confidence: 99%

Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane

et al. 2016

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Atomistic molecular dynamics simulations were carried out to obtain the diffusion coefficients of CO2 in n-hexane, n-decane, n-hexadecane, cyclohexane and squalane at temperatures up to 423.15 K and pressures up to 65 MPa. Three popular models were used for the representation of hydrocarbons: the united atom TraPPE (TraPPE-UA), the all-atom OPLS, and an optimized version of OPLS, namely L-OPLS. All models qualitatively reproduce the pressure dependence of diffusion coefficient of CO2 in hydrocarbons measured recently, and L-OPLS was found to be the most accurate. Specifically for n-alkanes, L-OPLS also reproduced the measured viscosities and densities much more accurately than the original OPLS and TraPPE-UA models, indicating that the optimization of the torsional potential is crucial for the accurate description of transport properties of long chain molecules. The three force fields predict different microscopic properties such as mean square radius of gyration for the n-alkane molecules and pair correlation functions for the CO2 -n-alkane interactions. CO2 diffusion coefficients in all hydrocarbons studied are shown to deviate significantly from the Stokes-Einstein behavior.

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Gas‐phase and liquid‐state properties of esters, nitriles, and nitro compounds with the OPLS‐AA force field

Cited by 464 publications

References 41 publications

Molecular Dynamics Study of 2-Nitrophenyl Octyl Ether and Nitrobenzene

Molecular Dynamics Study of 2-Nitrophenyl Octyl Ether and Nitrobenzene

Structure and dynamics of poly(methyl methacrylate)/graphene systems through atomistic molecular dynamics simulations

Atomistic Molecular Dynamics Simulations of Carbon Dioxide Diffusivity in n-Hexane, n-Decane, n-Hexadecane, Cyclohexane, and Squalane

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