Dr. Hendrik Heinz


 Dr.   Hendrik     Heinz

Dr. Hendrik Heinz

Associate Professor
Department of Polymer Engineering
Phone: 330-972-7467
Email: hendrik.heinz@uakron.edu



The INTERFACE Force Field

The Heinz laboratory has developed force fields for atomistic simulations of nanostructures at the 1 to 100 nm scale in unprecendented accuracy, including numerous minerals, metals, and oxides. This platform also seemlessly integrates materials oriented simulations and biomolecular simulations in one thermodynamically consistent platform for computation-guided discovery of bionanostructures and advanced materials a million times faster than current DFT methods.

View Overview Presentation

Available force fields include PCFF-INTERFACE, CHARMM-INTERFACE, and CVFF-INTERFACE that can be downloaded here and offer accurate parameters for the following compounds in addition to all biomolecular and materials parameters offered in the original PCFF, CHARMM, and CVFF force fields:

  • Clay minerals/layered silicates
    Mica, montmorillonites of different cation density, pyrophyllite. Includes ready-to-use molecular models of periodic lattices and of cleaved surfaces with equilibrium distributions of cations. The spatial distribution of defect sites agrees with NMR data.
  • Fcc metals
    Ag, Al, Au, Cu, Ni, Pb, Pd, Pt.
    Includes ready-to-use unit cells and rectangular cells of different orientation. The cells facilitate an easy build of {111}, {100}, {110} surfaces and nanostructures such as nanorods and particles.
  • Silica
    All types of silanol and siloxide-terminated surfaces.
    Includes ready-to-use models of Q3 surfaces of different degree of ionization that correspond to specific pH values and silica particle sizes, as well as a Q2 surface and periodic cells of cristobalite and quartz.
  • Cement minerals (extensive)
    Tricalcium silicate, tricalcium aluminate, ettringite, monosulfate, tobermorite 11 Å and tobermorite 14 Å.
    Includes ready-to-use models for each mineral, including different cleavage planes and unit cells.
  • Calcium sulfates
    Calcium sulfate dihydrate (gypsum) and calcium sulfate hemihydrate.
    Includes models of the unit cells, from which cleavage planes can be easily constructed.
  • Hydroxyapatite
    Includes ready-to-use models of the unit cell, from which different surfaces of appropriate protonation states can be prepared.
  • PEO (poly(ethylene oxide))
    Includes ready-to-use models of crystalline PEO and an example chain (MW ~2000 g/mol) in water, from which models of chains and copolymers of different length can be constructed.

Force fields differ slightly in the type of LJ potential, combination rules, and 1,4 nonbond exclusions so that we adapted and tested the base parameters for equivalence on different platforms (PCFF, CVFF, CHARMM, AMBER, OPLS-AA). The following compilations are currently available for download, including separate documentation:

Interface_PCFF and Interface_CHARMM
Parameters and models for all of the above compounds embedded in PCFF, and partially embedded in CHARMM (clay minerals, fcc metals, and silica).

CHARMM_METAL
Parameters and models for neutral fcc metals embedded in CHARMM.

FF_LS_METAL
Parameters and models for clay minerals and fcc metals embedded in PCFF and CVFF. FF_LS_METAL includes all parameters of FF_PHYLLOSILICATES.

The metal parameters can be incorporated in any other force field using 12-6 or 9-6 Lennard-Jones parameters without other adjustments (AMBER, OPLS-AA, GROMACS).

For any questions, please contact: hendrik.heinz@uakron.edu

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Akron, OH 44325
Phone: 330-972-7111
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