APPLE&P Force Field

APPLE&P is WMI's propriety atomistic potential (force field) developed for molecular dynamics (MD) simulations of polymers, electrolytes, SEI components, ionic liquids and energetic materials. APPLE&P is based upon ab initio electronic structure calculations and includes explicit atomic polarizability, making the force field both highly accurate in simulations of polar and ionic materials as well as highly transferrable between materials and classes of materials. APPLE&P is configured to be fully compatible with our WMI-MD simulation toolkit, but can also be adapted to other MD simulation tools that accomodate atomic polarizability.

APPLE&P is also available as part of the Software for Chemistry & Materials AMS modeling suite

If you have questions regarding the applicability of APPLE&P to your material(s) of interest, or implementation of APPLE&P in AMS, please Contact Us