Atomistic Potentials for Polymers and Organic Materials

摘要: Accurate representation of the potential energy lies at heart all simulations real materials. potentials are required for molecular to accurately predict behavior and properties materials, even qualitative conclusions drawn from employing inaccurate or unvalidated problematic. Various forms classical (force fields) polymers organic materials can be found in literature [1, 2, 3]. The most appropriate form depends largely upon interest simulator. When reproducing static, thermodynamic dynamic (transport relaxational) non-reactive must represent geometry, nonbonded interactions, conformational energetics interest. relatively simple discussed below has been work remarkable well these properties. More complicated that handle chemical reactions [4] designed very reproduce vibrational spectra [5] literature. force field considered here advantages being more easily parameterized than forms. Parameterization is a challenging task, however, as below.