1. Force Field Parameters and Models for Layered Silicates (Mica, Montmorillonites, Pyrophyllite)

 

Accurate force field parameters for the layered silicates mica, montmorillonite, and pyrophyllite are available to simulate the natural minerals, interfaces with water, organic molecules, biomolecules and polymers. Densities, surface energies, interface energies, and the distribution of charge defects across the range of cation exchange capacities (CEC) are reproduced in quantitative agreement with experiment. The parameters are integrated in the consistent valence force field (CVFF), the polymer consistent force field (PCFF), and are compatible with biomolecular force fields (CHARMM, AMBER, etc).*

 

The standalone force field files and ready-to-use models for a variety of micas, montmorillonites, and pyrophyllite can be downloaded here:

 

FF_PHYLLOSILICATES_SHARE                                    (Heinz, Koerner, et al. Chem. Mater. 2005, 17, 5658)

When interested in a version of CVFF and PCFF including all parameters for peptides, organic molecules, and polymers, please email Hendrik Heinz.

 

* The CVFF parameters are directly transferable to CHARMM. The transfer to AMBER requires minor
  changes in Lennard-Jones well depths (due to 50% scaling of 1,4 interactions). The extended
  framework of covalent bonds still poses a barrier for an automated setup.

2. 12-6 and 9-6 Lennard-Jones Parameters for FCC Metals

 

Accurate 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 using Lennard-Jones parameters and standard combination rules, such as CVFF, PCFF, COMPASS, CHARMM, AMBER, OPLS-AA, etc.

 

The list of parameters or force fields augmented for fcc metals can be obtained by email to Hendrik Heinz.

 

(Heinz, Vaia, et al. J. Phys. Chem. 2008, in press; Heinz 2008, patent pending)

The use of the parameters for commercial purposes requires licensing.

Accurate parameters and models for the simulation of inorganic-organic and inorganic-biological interfaces are available as outlined below.

Welcome to the Nanoscale Simulation Lab

Department of Polymer Engineering