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12-6 and 9-6 Lennard-Jones Parameters for the Accurate Simulation of Surfaces and Interfaces of FCC Metals
Lennard-Jones parameters for several fcc metals, including Ag, Al, Au, Cu, Ni, Pb, Pd, Pt, are available to simulate metals, alloys, nanoparticles, interfaces with water, organic molecules, biomolecules, and polymers. Densities, surface energies, surface energy anisotropies, and interface energies are reproduced in quantitative agreement with experiment at 298 K (±200K); elastic properties in semi-quantitative agreement (~20%) with experiment. The parameters are compatible with materials and biologically oriented force fields which use Lennard-Jones parameters and standard combination rules, including CVFF, PCFF, COMPASS, CHARMM, AMBER, OPLS-AA, etc.
The parameters permit fast and reliable simulations of metals (alloys) and interfaces with a variety of organic, inorganic, biological, and polymeric materials. The invention may be of interest to corporations for the design of metal-containing materials, and as part of commercial simulation software.
Please contact Prof. Hendrik Heinz for information. (Patent pending) |
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Latest research at the Nanoscale Simulation Lab results in the following licensing opportunity. |
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Services
We also offer services to guide in the design of hybrid interfaces at the nanometer scale. We have expertise in state-of-the art force-field based models as well as quantum-mechanical and coarse-grain approaches to simulate interfaces and compute quantities directly comparable to experiment, including X-Ray diffraction, AFM, TEM (3D visualization), corresponding surface tensions, interface, adsorption, and solvation energies, IR/Raman spectroscopy, NMR chemical shifts, chain conformations, and correlation functions.
We can also derive accurate new models for less known systems, and account for chemical reactions in a semi-quantitative way.
Please contact Prof. Hendrik Heinz for information. |
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Welcome to the Nanoscale Simulation Lab |
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Department of Polymer Engineering |
