Lennard-Jones force field parameters for cyclic alkanes from cyclopropane to cyclohexane

Muñoz-Muñoz, Y. Mauricio; Guevara‐Carrion, Gabriela; Llano‐Restrepo, Mario; Vrabec, Jadran

doi:10.1016/j.fluid.2015.06.033

Cited by 32 publications

(29 citation statements)

References 68 publications

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“…The applied molecular models account for these interactions, including hydrogen bonding, by a set of LJ sites, point charges, point dipoles and point quadrupoles, which may or may not coincide with the LJ site positions [24][25][26][27][28]. These force fields were satisfactorily assessed in previous works and the interested reader is referred to the original publications [24][25][26][27][28] for detailed information about the molecular pure substance models and their parameters. The four binary real mixtures were simulated with ms2 [12][13][14], throughout with the same settings, see Appendix.…”

Section: Binary Mixtures Of Real Componentsmentioning

confidence: 99%

Kirkwood-Buff integration: A promising route to entropic properties?

Fingerhut

Vrabec

2019

Fluid Phase Equilibria

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Kirkwood-Buff integration (KBI) is implemented into the massively-parallel molecular simulation tool ms2 and assessed by molecular dynamics simulations of binary liquid mixtures. The formalism of Krüger et al. (P. Krüger et al., J. Phys. Chem. Lett. 4: 235-238, 2013) that adopts NVT ensemble data to the μVT ensemble is employed throughout. Taking advantage of its linear scaling with inverse system size, the extrapolation to the thermodynamic limit is analyzed. KBI are calculated with standard radial distribution functions (RDF) and two corrected RDF forms. Simulations in the NVT ensemble are carried out in the entire composition range for four Lennard-Jones mixtures, studying system size dependence by varying N = 4000, 8000 and 16000 molecules. Moreover, four mixtures of "real" components are considered with N = 4000. Thermodynamic factor, partial molar volumes and isothermal compressibility are calculated from KBI and compared with benchmark data from NpT ensemble simulations. The assessment shows that the formalism of Krüger et al. greatly improves KBI and that extrapolation is important, particularly for smaller systems.

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Section: Binary Mixtures Of Real Componentsmentioning

confidence: 99%

Kirkwood-Buff integration: A promising route to entropic properties?

Fingerhut

Vrabec

2019

Fluid Phase Equilibria

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“…Hexane and benzene were modeled using the OPLS-AA force field [38], while the TRAPPE potential [39,40] was employed for ethanol and CO 2 . Cyclohexane was simulated using a rigidbody model [41] whose sites interact via a LJ potential only. For water, we employ the TIP4P/2005 model [42,43].…”

Section: Solutesmentioning

confidence: 99%

A molecular dynamics study of the solvation of carbon dioxide and other compounds in the ionic liquids [emim][B(CN)4] and [emim][NTf2]

Silveira

Pereda

Tavares

et al. 2019

Fluid Phase Equilibria

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“…Goel et al [17] have used the LJ chains concept to investigate viscosity scaling based on excess entropy, while Zhang and Yu [18] have extended this further and proposed a viscosity equation for fluids modelled as freely jointed LJ chains. Vrabec and collaborators [19,20] have used site-site LJ potentials to correlate the thermophysical properties, including viscosity, of cyclic alkanes and small molecules. Numerous authors have used the effective spherical LJ 12-6 potential to investigate the viscosity of real and ideal fluids by means of molecular simulations [21][22][23][24][25][26][27][28].…”

Section: 0%mentioning

confidence: 99%

Dilute gas viscosity ofn-alkanes represented by rigid Lennard-Jones chains

2016

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The shear viscosity in the dilute gas limit has been calculated by means of the classical trajectory method for a gas consisting of chain-like molecules. The molecules were modelled as rigid chains made up of spherical segments that interact through a combination of site-site Lennard-Jones 12-6 potentials. Results are reported for chains consisting of 2, 3, 4, 6, 8, 12 and 16 segments in the reduced temperature range of 0.3 – 50 for site-site separations of 0.25 , 0.333 , 0.40 , 0.60 and 0.80 , where is the Lennard-Jones length scaling parameter. The results were used to determine the shear viscosity of n-alkanes in the zerodensity limit by representing an n-alkane molecule as a rigid linear chain consisting of c − 1 spherical segments, where c is the number of carbon atoms. We show that for a given n-alkane molecule, the scaling parameters ε and σ are not unique and not transferable from one molecule to another. The commonly used site-site Lennard-Jones 12-6 potential in combination with a rigid-chain molecular representation can only accurately mimic the viscosity if the scaling parameters are fitted. If the scaling parameters are estimated from the scaling parameters of other n-alkanes, the predicted viscosity values have an unacceptably high uncertainty

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Lennard-Jones force field parameters for cyclic alkanes from cyclopropane to cyclohexane

Cited by 32 publications

References 68 publications

Kirkwood-Buff integration: A promising route to entropic properties?

Kirkwood-Buff integration: A promising route to entropic properties?

A molecular dynamics study of the solvation of carbon dioxide and other compounds in the ionic liquids [emim][B(CN)4] and [emim][NTf2]

Dilute gas viscosity ofn-alkanes represented by rigid Lennard-Jones chains

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