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Titolo:
Simulation studies of retention in isotropic or oriented liquid n-octadecane
Autore:
Wick, CD; Siepmann, JJ; Schure, MR;
Indirizzi:
Univ Minnesota, Dept Chem, Minneapolis, MN 55455 USA Univ Minnesota Minneapolis MN USA 55455 t Chem, Minneapolis, MN 55455 USA Univ Minnesota, Dept Chem Engn & Mat Sci, Minneapolis, MN 55455 USA Univ Minnesota Minneapolis MN USA 55455 at Sci, Minneapolis, MN 55455 USA Rohm & Haas Co, Theoret Separat Sci Lab, Spring House, PA 19477 USA Rohm &Haas Co Spring House PA USA 19477 Lab, Spring House, PA 19477 USA
Titolo Testata:
JOURNAL OF PHYSICAL CHEMISTRY B
fascicolo: 44, volume: 105, anno: 2001,
pagine: 10961 - 10966
SICI:
1520-6106(20011108)105:44<10961:SSORII>2.0.ZU;2-9
Fonte:
ISI
Lingua:
ENG
Soggetto:
UNITED-ATOM DESCRIPTION; POLYCYCLIC AROMATIC-HYDROCARBONS; FREE-ENERGY CALCULATIONS; BIAS MONTE-CARLO; PHASE-EQUILIBRIA; TRANSFERABLE POTENTIALS; GIBBS ENSEMBLE; MOLECULAR-DYNAMICS; CHROMATOGRAPHY; CRYSTALLINE;
Tipo documento:
Article
Natura:
Periodico
Settore Disciplinare:
Physical, Chemical & Earth Sciences
Citazioni:
47
Recensione:
Indirizzi per estratti:
Indirizzo: Siepmann, JJ Univ Minnesota, Dept Chem, 207 Pleasant St SE, Minneapolis, MN 55455 USA Univ Minnesota 207 Pleasant St SE Minneapolis MN USA 55455 SA
Citazione:
C.D. Wick et al., "Simulation studies of retention in isotropic or oriented liquid n-octadecane", J PHYS CH B, 105(44), 2001, pp. 10961-10966

Abstract

In gas-liquid chromatography with liquid-crystalline stationary phases andin liquid-liquid chromatography with polymeric bonded phases, the retention selectivity has been linked to the orientation of the retentive phase. Inan effort to explore the nature of this effect, molecular simulations utilizing the configurational-bias Monte Carlo technique in the Gibbs ensemble were performed. Through this simulation technique, the partition coefficients of benzene, naphthalene, n-heptane, and n-dodecane were calculated when partitioning takes place between an oriented or an isotropic liquid n-octadecane phase of equal density and a helium gas phase. The calculated partition coefficients demonstrate that the n-alkane solutes prefer the oriented n-octadecane phase over the isotropic one, while the opposite behavior (but to a smaller extent) is observed for benzene and naphthalene solutes. The n-alkane solute transfer into the oriented n-octadecane phase is favored by a smaller entropic penalty and a minor enthalpic gain compared to that intothe isotropic phase. While the entropic cost for partitioning into the liquid phases increases by about 40% from n-heptane to n-dodecane, there is only a small increase of about 8% from benzene to naphthalene. Minor preferential alignment was observed for n-dodecane and naphthalene in the oriented liquid phase, but no significant differences are observed for the solutes' conformational properties in the two solvent environments.

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Documento generato il 04/04/20 alle ore 11:09:27