Structure and Dynamics of Liquid Ethanol

Saiz, Leonor; Padró, J. A.; Guàrdia, E.

doi:10.1021/jp961786j

Cited by 201 publications

(202 citation statements)

References 30 publications

Supporting

Mentioning

157

Contrasting

Unclassified

Order By: Relevance

“…Interactions between sites are described by Lennard-Jones and Coulomb terms. The partial charges and molecular geometry yield a molecular dipole moment ϭ2.22 D (1 Dϭ3.335ϫ10 Ϫ30 ccm) that is significantly larger than the experimental gas-phase value 19 gas ϭ1.69 D. In recent work, 11,13 it has been shown that the OPLS potential reproduces fairly well the thermodynamic properties, the structure, and single particle dynamics of liquid ethanol at different thermodynamic states.…”

Section: Computer Simulation Detailsmentioning

confidence: 91%

“…The Kirkwood g factor G k obtained from MD was greater than 1, as expected since there is a parallel alignment of the dipole moments of near-neighboring molecules. 11 The convergence of the cumulative average of the static dielectric constant as a function of the simulation length is plotted in Fig. 1.…”

Section: A Kä0 Propertiesmentioning

confidence: 99%

“…It is worth emphasizing that previous computer simulations of liquid ethanol were restricted to the computation of individual properties at different thermodynamic states. [8][9][10][11][12][13] The article is organized as follows. In Sec.…”

Section: Introductionmentioning

confidence: 99%

See 2 more Smart Citations

Dielectric properties of liquid ethanol. A computer simulation study

Saiz

Guàrdia

Padró

2000

The Journal of Chemical Physics

View full text Add to dashboard Cite

Static and dynamic dielectric properties of liquid ethanol have been studied as a function of the wave-vector number by computer simulation. Molecular dynamics simulations at room temperature have been performed using the optimized potentials for liquid simulations ͑OPLS͒ potential model proposed by Jorgensen ͓J. Phys. Chem. 90, 1276 ͑1986͔͒. The time dependent correlation functions of the longitudinal and transverse components of the dipole density as well as the individual and total dipole moment autocorrelation functions have been calculated. The infrared spectra and the dielectric relaxation of the liquid have been also analyzed. Results have been compared with the available experimental data. Special attention has been dedicated to investigate the molecular origin of the different analyzed properties.

show abstract

Section: Computer Simulation Detailsmentioning

confidence: 91%

Section: A Kä0 Propertiesmentioning

confidence: 99%

See 1 more Smart Citation

Dielectric properties of liquid ethanol. A computer simulation study

Saiz

Guàrdia

Padró

2000

The Journal of Chemical Physics

View full text Add to dashboard Cite

show abstract

“…17 The results relevant for this work are those obtained from a simulation using the optimized potential model for liquid simulations ͑OPLS͒, 18 which describes reasonably well the static and some dynamic properties of the normal-liquid phase. 19 The system consisted of 216 molecules at densities of 0.941 g cm Ϫ3 and a temperature of 80 K which corresponds to the glass phase, and 0.888 g cm Ϫ3 and 180 K, which, within the computer model corresponds to the SCL.…”

Section: Experimental and Computational Detailsmentioning

confidence: 92%

Relaxational dynamics in the glassy, supercooled liquid, and orientationally disordered crystal phases of a polymorphic molecular material

et al. 1999

View full text Add to dashboard Cite

The relaxational dynamics of the ambient pressure phases of ethyl alcohol are studied by means of measurements of frequency dependent dielectric susceptibility. A comparison of the ␣ relaxation in the supercooled liquid and in the rotator phase crystal indicates that the molecular rotational degrees of freedom are the dominant contribution to structural relaxation at temperatures near the glass transition, the flow processes having lesser importance. Below the glass transition a secondary ␤ relaxation is resolved for the orientational and structural glasses. Computer molecular-dynamics results suggest that localized molecular librations, strongly coupled to the low-frequency internal molecular motions, are responsible for this secondary relaxation. ͓S0163-1829͑99͒00914-5͔

show abstract

“…In the protocol the nonpolar term was decomposed into dispersive, U dis , and repulsive contributions, U rep , using the Weeks, Chandler, and Andersen scheme. 67 (7) The dispersive contribution was calculated using a linear coupling scheme with the coupling parameter ξ such that the interaction energy U uv (X,Y) between solute u with coordinates X and solvent v with coordinates Y was calculated as ξ was changed from 0 to 1 in increments of 0.1. The repulsive term, due to its sharp r 12 dependence, cannot be treated accurately via a linear perturbation and instead was transformed into a soft-core potential.…”

Section: Methodsmentioning

confidence: 99%

Polarizable Empirical Force Field for the Primary and Secondary Alcohol Series Based on the Classical Drude Model

Anisimov

Vorobyov

Roux

et al. 2007

J. Chem. Theory Comput.

141

248

View full text Add to dashboard Cite

A polarizable empirical force field based on the classical Drude oscillator has been developed for the aliphatic alcohol series. The model is optimized with emphasis on condensed-phase properties and is validated against a variety of experimental data. Transferability of the developed parameters is emphasized by the use of a single electrostatic model for the hydroxyl group throughout the alcohol series. Aliphatic moiety parameters were transferred from the polarizable alkane parameter set, with only the Lennard-Jones parameters on the carbon in methanol optimized. The developed model yields good agreement with pure solvent properties with the exception of the heats of vaporization of 1-propanol and 1-butanol, which are underestimated by approximately 6%; special LJ parameters for the oxygen in these two molecules that correct for this limitation are presented. Accurate treatment of the free energies of aqueous solvation required the use of atom-type specific O alcohol -O water LJ interaction terms, with specific terms used for the primary and secondary alcohols. With respect to gas phase properties the polarizable model overestimates experimental dipole moments and quantum mechanical interaction energies with water by approximately 10 and 8 %, respectively, a significant improvement over 44 and 46 % overestimations of the corresponding properties in the CHARMM22 fixed-charge additive model. Comparison of structural properties of the polarizable and additive models for the pure solvents and in aqueous solution shows significant differences indicating atomic details of intermolecular interactions to be sensitive to the applied force field. The polarizable model predicts pure solvent and aqueous phase dipole moment distributions for ethanol centered at 2.4 and 2.7 D, respectively, a significant increase over the gas phase value of 1.8 D, whereas in a solvent of lower polarity, benzene, a value of 1.9 is obtained. The ability of the polarizable model to yield changes in dipole moment as well as the reproduction of a range of condensed phase properties indicates its utility in the study of the properties of alcohols in a variety of condensed phase environments as well as representing an important step in the development of a comprehensive force field for biological molecules.

show abstract

Structure and Dynamics of Liquid Ethanol

Cited by 201 publications

References 30 publications

Dielectric properties of liquid ethanol. A computer simulation study

Dielectric properties of liquid ethanol. A computer simulation study

Relaxational dynamics in the glassy, supercooled liquid, and orientationally disordered crystal phases of a polymorphic molecular material

Polarizable Empirical Force Field for the Primary and Secondary Alcohol Series Based on the Classical Drude Model

Contact Info

Product

Resources

About