A Study of Organic Parachors. VI. A Supplementary Series of Tertiary Alcohols<sup>1</sup>

Quayle, Osborne R.; Smart, Katherine O.

doi:10.1021/ja01234a029

Cited by 10 publications

(6 citation statements)

References 1 publication

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“… a Units: densityg/cm 3 , enthalpy of vaporizationkcal/mol, surface tensionmN/m, and self-diffusion coefficient×10 –9 m 2 /s. b Measured at 298.15 K, refs. , …”

Section: Resultsmentioning

confidence: 99%

“…The simulation trajectories were analyzed to evaluate the ability of these models to predict the properties of hydrocarbons. Experimental data to be compared with the results of our CG MD simulations were obtained from refs. ,,,, …”

Section: Resultsmentioning

confidence: 99%

“…Note, the FF parameters of these models were optimized to reproduce the properties of the hydrocarbons only at 300 K. Where possible, we compare our results with the experimental properties obtained from refs. 50,52,55,57,58 Results from these simulations and comparison with the experimental data are shown in Figure 4 for the decane model and in Figure 5 for both the hybrid nonane (2-2-3-2) and nonane (3-3-3) models. The details on the calculation of these results and corresponding statistic errors are provided in Section S3 of the Supporting Information.…”

Section: Pso Algorithmmentioning

confidence: 99%

“…Experimental data to be compared with the results of our CG MD simulations were obtained from refs. 49,55,57,60,65 All the alkanes from hexane to heptadecane using the combination of 2:1 and 3:1 mapping schemes can be represented by more than one model. For example, a decane molecule can be represented by following mapping schemes 2-2-2-2-2, 3-3-2-2, 2-3-3-2, 2-3-2-3 and so forth.…”

Section: Pso Algorithmmentioning

confidence: 99%

“…Density, Enthalpy of Vaporization, Surface Tension, and Self-Diffusion Coefficient of Decane and Nonane at 300 K with Different Timesteps a Units: densityg/cm 3 , enthalpy of vaporizationkcal/mol, surface tensionmN/m, and self-diffusion coefficient×10 −9 m 2 /s. b Measured at 298.15 K, refs 48,55. The Journal of Physical Chemistry B…”

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confidence: 99%

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Development of New Transferable Coarse-Grained Models of Hydrocarbons

Bejagam

Deshmukh

2018

J. Phys. Chem. B

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We have utilized an approach that integrates molecular dynamics (MD) simulations with particle swarm optimization (PSO) to accelerate the development of coarse-grained (CG) models of hydrocarbons. Specifically, we have developed new transferable CG beads, which can be used to model the hydrocarbons (C5 to C17) and reproduce their experimental properties with good accuracy. First, the PSO method was used to develop the CG beads of the decane model represented with a 2:1 (2-2-2-2-2) mapping scheme. This was followed by the development of the nonane model described with hybrid 2-2-3-2 and 3:1 (3-3-3) mapping schemes. The force-field parameters for these three CG models were optimized to reproduce four experimentally observed properties including density, enthalpy of vaporization, surface tension, and self-diffusion coefficient at 300 K. The CG MD simulations conducted with these new CG models of decane and nonane, at different timesteps, for various system sizes, and at a range of different temperatures, were able to predict their density, enthalpy of vaporization, surface tension, self-diffusion coefficient, expansibility, and isothermal compressibility with good accuracy. Moreover, a comparison of structural features obtained from the CG MD simulations and the CG beads of mapped all-atom trajectories of decane and nonane showed very good agreement. To test the chemical transferability of these models, we have constructed the models for hydrocarbons ranging from pentane to heptadecane, by using different combinations of the CG beads of decane and nonane. The properties of pentane to heptadecane predicted by these new CG models showed excellent agreement with the experimental data.

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“… a Units: densityg/cm 3 , enthalpy of vaporizationkcal/mol, surface tensionmN/m, and self-diffusion coefficient×10 –9 m 2 /s. b Measured at 298.15 K, refs. , …”

Section: Resultsmentioning

confidence: 99%