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Gezelter Lab | Molecular Dynamics of Complex Interfaces

Developing novel molecular simulation methods. A water droplet spreading on the Quasi-Liquid Layer (QLL) on ice. Pt(557) restructures on exposure to carbon monoxide. Understanding the origin of friction at ice-water interfaces. Simulating friction and lubrication at ligand-protected surfaces. Adsorbate-induced Pt island formation in catalytically-active alloys. Developing methods to simulate heat transfer at complex interfaces. Curvature and ligand density can alter thermal conductance. Metallic catalyst...

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Gezelter Lab | Molecular Dynamics of Complex Interfaces | gezelterlab.org Reviews
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Developing novel molecular simulation methods. A water droplet spreading on the Quasi-Liquid Layer (QLL) on ice. Pt(557) restructures on exposure to carbon monoxide. Understanding the origin of friction at ice-water interfaces. Simulating friction and lubrication at ligand-protected surfaces. Adsorbate-induced Pt island formation in catalytically-active alloys. Developing methods to simulate heat transfer at complex interfaces. Curvature and ligand density can alter thermal conductance. Metallic catalyst...
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Gezelter Lab | Molecular Dynamics of Complex Interfaces | gezelterlab.org Reviews

https://gezelterlab.org

Developing novel molecular simulation methods. A water droplet spreading on the Quasi-Liquid Layer (QLL) on ice. Pt(557) restructures on exposure to carbon monoxide. Understanding the origin of friction at ice-water interfaces. Simulating friction and lubrication at ligand-protected surfaces. Adsorbate-induced Pt island formation in catalytically-active alloys. Developing methods to simulate heat transfer at complex interfaces. Curvature and ligand density can alter thermal conductance. Metallic catalyst...

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1

Data – Gezelter Lab

http://gezelterlab.org/data

Ice Structures, Free Energies and Phase Diagrams. By comparing the free energies of the various polymorphs under common pressure and temperature conditions, we can understand which crystalline phase is thermodynamically preferred for particular water models and thus, which form we would expect it to adopt under unrestricted dynamics. Ice B, Ice- i. Click on the crystal images for a more detailed view. In all of these simulations, Ice- i. In this case), and calculation of the T. J Daniel Gezelter, 2016.

2

Team – Gezelter Lab

http://gezelterlab.org/team

Polarizable potentials for noble metals. Multiple-minimum fluctuating charge models. Friction at solid-liquid interfaces. Hydrophobicity of ice-water interfaces. Simulations of heat transfer at nanoparticle-ligand-solvent interfaces. Reverse non-equilibrium molecular dynamics (RNEMD). Restructuring of catalytic surfaces under exposure to reactant gases. Charles F. Vardeman II. J Daniel Gezelter, 2016.

3

Publications – Gezelter Lab

http://gezelterlab.org/publications

See the full list of publications at Google Scholar. Joseph R. Michalka, Andrew P. Latham, and J. Daniel Gezelter, CO-induced restructuring on stepped Pt surfaces: A molecular dynamics study J. Phys. Chem. C. 32), pp. 18180-18190, (2016). DOI: 10.1021/acs.jpcc.6b06619. Madan Lamichhane, Thomas Parsons, Kathie Newman, and J. Daniel Gezelter, Real Space Electrostatics for multipoles. III. Dielectric properties, J. Chem. Phys. DOI: 10.1063/1.4960957. J Appl. Phys. 2), 025106, (2016). J Phys. Chem. C. DOI: 1...

4

Software – Gezelter Lab

http://gezelterlab.org/software

The software we develop to carry out our research is available for free under a permissive Open Source license. We do this because some of the code may be useful to other researchers, and it is important allow skeptical inquiry into the methods we used to obtain results. The only way to do this is to provide the code and data. Many links to scientific software (and discussions on a wide range of other topics) can be found at The OpenScience Project. Which is also run by Dr. Gezelter. Is a program which t...

5

Teaching – Gezelter Lab

http://gezelterlab.org/teaching

Course materials (including lecture notes, problem sets, practice and previous exams) are normally posted on Notre Dame's Sakai site. Some of the applets and demonstrations we use for teaching are provided on our applets page. Courses taught by Dr. Gezelter include:. Mathematical Methods for the Chemical Sciences. One-semester, 3 credit, sophomore-level class that is required for all chemistry and biochemistry majors. It was originally developed to enhance the mathematical background of students lead...

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J. Daniel Gezelter // People // Department of Chemistry & Biochemistry // University of Notre Dame

http://chemistry.nd.edu/people/j-daniel-gezelter

Department of Chemistry and Biochemistry. Molecular Dynamics of Complex Interfaces. Professor, University of Notre Dame. Associate Professor, University of Notre Dame. Assistant Professor, University of Notre Dame. Postdoctoral Research Scientist, Department of Chemistry, Columbia University. PhD in Chemistry University of California, Berkeley. CPS in Chemistry, University of Cambridge, Cambridge, UK. BS in Chemistry and Philosophy, Duke University. National Science Foundation CAREER Award. Because the s...

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AWIS-ND | ABOUT

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Founded in August 2012, the Association for Women in Science Notre Dame Chapter (AWIS-ND) has become the most active graduate student group at the University of Notre Dame, organizing 25 activities in partnership with 11 other graduate student and university groups during the 2015-2016 academic year. Our mission is to initiate, encourage, and engage women in STEM in a welcoming and supportive environment, creating a sense of belonging and providing opportunities for success. Meet the AWIS-ND Officers.

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Gezelter Lab | Molecular Dynamics of Complex Interfaces

Developing novel molecular simulation methods. A water droplet spreading on the Quasi-Liquid Layer (QLL) on ice. Pt(557) restructures on exposure to carbon monoxide. Understanding the origin of friction at ice-water interfaces. Simulating friction and lubrication at ligand-protected surfaces. Adsorbate-induced Pt island formation in catalytically-active alloys. Developing methods to simulate heat transfer at complex interfaces. Curvature and ligand density can alter thermal conductance. Metallic catalyst...

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