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Duff N, Wang J, Mann EK, et al. Molecular dynamics investigation of bent-core molecules on a water surface. Langmuir. 2006;22(22):9082-5doi: 10.1021/la0620253.
Duff, N., Wang, J., Mann, E. K., & Lacks, D. J. (2006). Molecular dynamics investigation of bent-core molecules on a water surface. Langmuir : the ACS journal of surfaces and colloids, 22(22), 9082-5. https://doi.org/10.1021/la0620253
Duff, Nathan, et al. "Molecular dynamics investigation of bent-core molecules on a water surface." Langmuir : the ACS journal of surfaces and colloids vol. 22,22 (2006): 9082-5. doi: https://doi.org/10.1021/la0620253
Duff N, Wang J, Mann EK, Lacks DJ. Molecular dynamics investigation of bent-core molecules on a water surface. Langmuir. 2006 Oct 24;22(22):9082-5. doi: 10.1021/la0620253. PMID: 17042512.
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Langmuir. 2006 Oct 24;22(22):9082-5. doi: 10.1021/la0620253.

Molecular dynamics investigation of bent-core molecules on a water surface.

Langmuir : the ACS journal of surfaces and colloids

Nathan Duff, Ji Wang, Elizabeth K Mann, Daniel J Lacks

Affiliations

  1. Department of Chemical Engineering, Case Western Reserve University, Cleveland, Ohio 44106, USA.

PMID: 17042512 DOI: 10.1021/la0620253

Abstract

Molecular dynamics simulations are carried out for bent-core molecules at water surfaces. The water surface is shown to alter the equilibrium molecular structure significantly by causing a different class of torsional states to become more favorable. The equilibrium structure is also altered by the substitution of chlorine atoms for hydrogen atoms on the central phenyl ring in that this substitution forces the bent core to remain in a single torsional state rather than be delocalized among several torsional states. The consequences of these structural changes on the chirality and packing of these molecules on water surfaces are discussed.

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