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Computer simulations are often used to understand how microscopic properties of materials influence macroscopic behavior. We currently study the properties of polymer brushes, glasses, and the interactions of lipid bilayers with small molecules such as fluorescent probes, transmembrane proteins, and supporting surfaces. One goal of our research is to connect simulations of different length scales and relate the results to experimental data. We study both polymeric and biological systems at atomistic and mesoscale length and time scales.

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The research in our group is supported by the US Department of Energy, Office of Nuclear Energy, the Defense Threat Reduction Agency, Lam Research Foundation and the University of California Labfee Program.
We gratefully acknowledge allocations of computer time from Lawrence Livermore National Laboratory.

Shenli Zhang graduated as a PhD in Materials Science and Engineering in September 2018 with her Thesis: “Computational Study of Materials Interface Properties for Applications at Extreme Conditions: Mesoporous Silica and Yttria Stabilized Zirconia” Congrats Shenli!
Our paper “Shenli Zhang, Haoyan Sha, Ricardo Castro, Roland Faller: Atomistic modeling of La3+ doping segregation effect on nanocrystalline yttria-stabilized zirconia Phys Chem Chem Phys 20(19) 13215 – 13223 (2018) (DOI 10.1039/C8CP02010H)” was selected as a PCCP hot paper.

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