Workshop “Molecular modeling of clay minerals’ interactions with molecules”
This short workshop aims to introduce researchers to the field of molecular mechanics simulations, supported with examples of the application of this methodology in the field of interactions of clay minerals with various molecules. The main topics of the workshop are introduction to molecular mechanics modeling, interatomic potentials, optimization methods, molecular dynamics, and basics of Monte Carlo sampling techniques. The most commonly used force fields employed for simulations of clay minerals will be discussed. The workshop is addressed mostly to young researchers and PhD students, but it will be held as one of the parallel sessions, thus all participants are welcome.