Application of molecular dynamics calculations in the prediction of dynamical molecular properties

Adri Van Duin, Steve R. Larter

Research output: Contribution to journalConference article

11 Citations (Scopus)

Abstract

Knowledge of dynamical molecular properties like partition coefficients and diffusion constants are of vital importance for a reliable description of the distribution of organic material in the subsurface. However, such data, and especially their temperature and pressure dependence, are sometimes difficult to obtain by experimental means under subsurface conditions. Molecular dynamics, a computational technique aiming to describe the time-dependent movement of molecules, may provide an interesting alternative method to reliably estimate dynamical properties. To test its applicability to a geochemical problem molecular dynamics simulations were used to predict the oil/water partition coefficients (K(o/w)) of several phenol and carbazole compounds. A limited molecular dynamics simulation indeed managed to properly predict the qualitative differences in oil/water partition coefficients between these compounds (K(o/w)(phenol) < K(o/w)(o- and m-cresol) < K(o/w)(carbazole) < K(o/w)(benzo[a] and benzo[c]carbazole). An extended molecular dynamics simulation was performed to predict the relative K(o/w) of benzo[a] and benzo[c]carbazole. The results from this simulation suggests that benzo[c]carbazole has a somewhat higher affinity for the hydrocarbon phase than its benzo[a]isomer, confirming measured solubilities of these compounds in hydrocarbon solvents.

Original languageEnglish (US)
Pages (from-to)1043-1050
Number of pages8
JournalOrganic Geochemistry
Volume29
Issue number5-7 -7 pt 2
DOIs
StatePublished - Jan 1 1998
EventProceedings of the 1997 18th International Meeting on Organic Geochemistry. Part 2 (of 2) - Maastricht, Neth
Duration: Sep 22 1997Sep 26 1997

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Molecular dynamics
partition coefficient
prediction
simulation
phenol
Hydrocarbons
Phenol
hydrocarbon
Computer simulation
Oils
oil
Water
solubility
Isomers
water
Solubility
calculation
carbazole
Molecules
temperature

All Science Journal Classification (ASJC) codes

  • Geochemistry and Petrology

Cite this

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title = "Application of molecular dynamics calculations in the prediction of dynamical molecular properties",
abstract = "Knowledge of dynamical molecular properties like partition coefficients and diffusion constants are of vital importance for a reliable description of the distribution of organic material in the subsurface. However, such data, and especially their temperature and pressure dependence, are sometimes difficult to obtain by experimental means under subsurface conditions. Molecular dynamics, a computational technique aiming to describe the time-dependent movement of molecules, may provide an interesting alternative method to reliably estimate dynamical properties. To test its applicability to a geochemical problem molecular dynamics simulations were used to predict the oil/water partition coefficients (K(o/w)) of several phenol and carbazole compounds. A limited molecular dynamics simulation indeed managed to properly predict the qualitative differences in oil/water partition coefficients between these compounds (K(o/w)(phenol) < K(o/w)(o- and m-cresol) < K(o/w)(carbazole) < K(o/w)(benzo[a] and benzo[c]carbazole). An extended molecular dynamics simulation was performed to predict the relative K(o/w) of benzo[a] and benzo[c]carbazole. The results from this simulation suggests that benzo[c]carbazole has a somewhat higher affinity for the hydrocarbon phase than its benzo[a]isomer, confirming measured solubilities of these compounds in hydrocarbon solvents.",
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Application of molecular dynamics calculations in the prediction of dynamical molecular properties. / Van Duin, Adri; Larter, Steve R.

In: Organic Geochemistry, Vol. 29, No. 5-7 -7 pt 2, 01.01.1998, p. 1043-1050.

Research output: Contribution to journalConference article

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AU - Larter, Steve R.

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AB - Knowledge of dynamical molecular properties like partition coefficients and diffusion constants are of vital importance for a reliable description of the distribution of organic material in the subsurface. However, such data, and especially their temperature and pressure dependence, are sometimes difficult to obtain by experimental means under subsurface conditions. Molecular dynamics, a computational technique aiming to describe the time-dependent movement of molecules, may provide an interesting alternative method to reliably estimate dynamical properties. To test its applicability to a geochemical problem molecular dynamics simulations were used to predict the oil/water partition coefficients (K(o/w)) of several phenol and carbazole compounds. A limited molecular dynamics simulation indeed managed to properly predict the qualitative differences in oil/water partition coefficients between these compounds (K(o/w)(phenol) < K(o/w)(o- and m-cresol) < K(o/w)(carbazole) < K(o/w)(benzo[a] and benzo[c]carbazole). An extended molecular dynamics simulation was performed to predict the relative K(o/w) of benzo[a] and benzo[c]carbazole. The results from this simulation suggests that benzo[c]carbazole has a somewhat higher affinity for the hydrocarbon phase than its benzo[a]isomer, confirming measured solubilities of these compounds in hydrocarbon solvents.

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