Molecular dynamics simulation of liquid methanol under the influence of an external electric field

Zhong, Cheng; Huang, Suyi

doi:10.1016/j.fluid.2005.09.007

Cited by 28 publications

(23 citation statements)

References 25 publications

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“…[24][25][26][27][28][29] The first paper 30 dealt with the understanding of the interaction between H bonding and low E fields, more in the context of dielectric constant measurements. In the second paper, Sun et al 31 showed, using molecular dynamic techniques, that the H-bond structure is enhanced in the presence of high fields ͑ϳ10 10 V/m͒, similar to that seen earlier in the case of water. 18,19,22 In the present paper, we perform a similar investigation of the H-bond structure of methanol in E fields using a statistical mechanics based theory.…”

Section: Introductionsupporting

confidence: 62%

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Influence of electric field on the hydrogen bond network of methanol

Suresh

Prabhu

Arora

2007

The Journal of Chemical Physics

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The understanding of the structure of hydrogen ͑H͒ bonding liquids in electric ͑E͒ fields is important in the context of several areas of research, such as electrochemistry, surface science, and thermodynamics of electrolyte solutions. We had earlier presented a general thermodynamic framework for this purpose, and had shown that the application of E field enhances H-bond interactions among water molecules. The present investigation with methanol suggests a different result-the H-bond structure, as indicated by the average number of H bonds per molecule, goes through a maxima with increasing field strength. This result is explained based on the symmetry in the location of the H-bonding sites in the two types of molecules.

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Section: Introductionsupporting

confidence: 62%

“…18,19,22 Also shown in the same figure are the reported results based on a molecular dynamic study. 31 Considering the difference between the two models, the agreement can be considered to be quite good. The cooperativity between H bonding and dipolar interactions can be understood based on the following arguments.…”

Section: Resultsmentioning

confidence: 99%

Influence of electric field on the hydrogen bond network of methanol

Suresh

Prabhu

Arora

2007

The Journal of Chemical Physics

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“…The largest relative change in peak height is found for the oxygen-oxygen RDF of dimethyl ether, where the height of the first peak increases from 1.71 for zero field to 1.76 for a field of 0.1 V/Å. Previous simulations of water and methanol with an applied electric field yielded significant changes in the RDFs only for fields in the range 0.5-1.0 V/Å, [52][53][54]56,57 which are much stronger than the fields studied here.…”

Section: Structural Propertiesmentioning

confidence: 99%

“…51 However, many simulation studies with an electric field do not examine the effects of the field on phase equilibria but instead examine the changes induced in the structure of the liquid. [52][53][54][55][56][57] In the present work, the vapor-liquid coexistence curves of water, methanol, and dimethyl ether are computed for applied electric field strengths ranging from 0.0 to 0.1 V/Å; i.e., the highest field strength used in the simulations is about a factor of 200-1000 larger than those used in experiments. 24,33 The details of these simulations are described in section 2.…”

Section: Introductionmentioning

confidence: 99%

Effects of an Applied Electric Field on the Vapor−Liquid Equilibria of Water, Methanol, and Dimethyl Ether

Maerzke

Siepmann

2010

J. Phys. Chem. B

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Gibbs ensemble Monte Carlo simulations are employed to examine the influence of moderately strong electric fields on the vapor-liquid coexistence curves and on structural and energetic properties of the saturated phases of water, methanol, and dimethyl ether. The application of an electric field of 0.1 V/A increases the critical temperature and normal boiling point by approximately 3% compared to the zero field case for all three compounds, whereas the critical density is found to decrease by 1% for methanol and dimethly ether and by 3% for water. For the special case of an electric field applied in only the liquid phase, these effects are magnified with a 4% increase in T(C) and a 13% decrease in rho(C). For the case of an electric field in only the vapor phase, the opposite effect is seen with a 4% decrease in T(C) and a 12% increase in rho(C). Structural analysis shows very little change in the radial distribution functions, but greatly increased orientational ordering with the application of an electric field. The orientational ordering effect is stronger in the liquid phase than in the vapor phase. An examination of the energetics reveals that, in the presence of an electric field, the interactions with the first and second solvation shells become less favorable but these are outweighed by a larger increase in the favorable long-range interactions with more distant molecules and the field.

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“…Very recently, Saitta et al [35] using AIMD simulations reported on dissociation of water under an electric field (range 0-1 V/Å, 1.0 V/Å equals to 1 × 10 10 V/m). Sun et al [36] determined from their simulations that the H-bond structure in methanol is enhanced under a field of 1 × 10 10 V/m. In contrast, Suresh and coworkers [26] suggested that the H-bond structure goes through a maximum as the field strength is increased.…”

Section: Introductionmentioning

confidence: 99%