Electrostatic interactions, in nature, arise from the attraction of charge clouds between atoms and neutral atoms do not undergo electrostatic interactions. In MD simulations it is represented via Coulomb equation. As for the physisorption or chemisorption, in both cases the electrostatic interactions contribute to energy of a system. It is not easy task to determine if a sorption is chemical or physical based. In MD simulations, you have to calculate the adsorption energy and decide the type of sorption by comparing the value with experimental ones.
As Baris said the only may you can determine the physisorption and chemisorption is just calculating the adsorption energy (here for example arises from electrostatic interactions). usually the physisorption energy is less than 50 kJ mol-1. Goodluck
opposite charge of the functional group of adsorbent and adsorbate attached each other we term as electrostatic adsorption which happen in chemisorption - strong electrostatic adsorption due to covalent bonding.
In Physisorption it by weak electrostatic force of attraction as either by hydrogen bonding or weak vanderWaals force