Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor

Mantha, Sriteja; Yethiraj, Arun

doi:10.1063/1.4942471

Title: Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor

Journal Article · Sun Feb 28 00:00:00 EST 2016 · Journal of Chemical Physics

DOI:https://doi.org/10.1063/1.4942471· OSTI ID:1433957

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Univ. of Wisconsin, Madison, WI (United States). Theoretical Chemistry Inst. and Dept. of Chemistry

The properties of water under confinement are of practical and fundamental interest. Here in this work we study the properties of water in the self-assembled lyotropic phases of gemini surfactants with a focus on testing the standard analysis of quasi-elastic neutron scattering (QENS) experiments. In QENS experiments the dynamic structure factor is measured and fit to models to extract the translational diffusion constant, D_T , and rotational relaxation time, τ_R. We test this procedure by using simulation results for the dynamic structure factor, extracting the dynamic parameters from the fit as is typically done in experiments, and comparing the values to those directly measured in the simulations. We find that the decoupling approximation, where the intermediate scattering function is assumed to be a product of translational and rotational contributions, is quite accurate. The jump-diffusion and isotropic rotation models, however, are not accurate when the degree of confinement is high. In particular, the exponential approximations for the intermediate scattering function fail for highly confined water and the values of D_T and τ_R can differ from the measured value by as much as a factor of two. Other models have more fit parameters, however, and with the range of energies and wave-vectors accessible to QENS, the typical analysis appears to be the best choice. In the most confined lamellar phase, the dynamics are sufficiently slow that QENS does not access a large enough time scale and neutron spin echo measurements would be a valuable technique in addition to QENS.

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Research Organization:: Univ. of Wisconsin, Madison, WI (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Contributing Organization:: Extreme Science and Engineering Discovery Environment (XSEDE); the UW-Madison chemistry department cluster; and the UW-Madison Center for High Throughput Computing (CHTC).

Grant/Contract Number:: SC0010328; TG-CHE090065; CHE-0840494

OSTI ID:: 1433957

Alternate ID(s):: OSTI ID: 1239441; OSTI ID: 1341620

Report Number(s):: DOE-UWMadison-46938-2nd product; TRN: US1803026

Journal Information:: Journal of Chemical Physics, Vol. 144, Issue 8; ISSN 0021-9606

Publisher:: American Institute of Physics (AIP)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 7 works

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Title: Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor

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