(191c) Leading a Way of Accurate Atomic-Scale Understanding of Materials and Interfaces By Interface Force Field

Interfacial properties are always indiscernible and remain a conundrum of molecular assembly, chemical reactivity, biological processes, and energy conversions. Accurate atomic-scale understanding of materials and interfaces can pave the way towards creation and improvement of versatile functions by addressing the underlying questions and challenges. Unfortunately, a lot of the simulations are conducted without solid and reliable models or parameters, therefore totally missing the accuracy, which would even mislead the way of the research.

Molecular dynamics (MD) simulations with Interface force field (IFF) leads a way of accurate understanding and recognition of complicated systems by visualizing the interactions and processes for complicated systems across the periodic table with reliable and interpretable models and parameters, reaching an overall accuracy of 95% of physical and chemical properties with reference to the experiments. Herein, we show the great capabilities of IFF in handling various kinds of systems including metals/alloys, oxides, organic/inorganic molecules, and bio-systems, which generate accurate molecular configuration, surface kinetics and energy values. In addition, IFF is adaptable to be combined easily with the existing force fields such as CHARMM, CVFF, PCFF, OPLS-AA, or machine learning, leading to better outcomes and predictions. The high accuracy and flexibility allow IFF to lead a way for materials design and mechanism research, which greatly accelerates the materials discovery.