Quantitative atomistic simulations of reactive and non-reactive processes.

Area of Science:

• Computational Chemistry
• Physical Chemistry
• Materials Science

Background:

• Atomistic simulations aim to link atomic motion to observable physico-chemical properties.
• Molecular simulation trajectories offer insights into atom dynamics and their relation to physical observables.
• Experimental data often represent averages over numerous system realizations.

Purpose of the Study:

• To provide an overview of technological advancements in force field technology.
• To demonstrate the application of improved force fields in addressing fundamental physico-chemical questions.
• To highlight the utility of molecular dynamics simulations for interpreting experimental data.

Main Methods:

• Utilizing accurate force field-based molecular dynamics (MD) simulations.
• Generating and analyzing statistically large numbers of simulation trajectories.
• Focusing on high-quality intermolecular interaction models.

Main Results:

• Technological improvements in force field technology have been achieved.
• These advancements facilitate the interpretation of physico-chemical observables from atomic motions.
• The approach allows for quantitative comparison with experimental data through extensive averaging.

Conclusions:

• Accurate force field-based MD simulations are crucial for bridging atomic-level dynamics and macroscopic properties.
• The developed methods enable robust comparison between simulation and experimental results.
• This work advances the capability of atomistic simulations in fundamental scientific inquiry.