Molecular Simulations

Molecular Dynamics

MD in a nutshell:

System of N atoms/particles:

Define the interaction potential (force-field) between the particles
Solve numerically Newton equations of motion.
Use stat. mech. to recover physical observables

Multiscale MD

We plan to apply MD at different resolutions,

all-atom (AA) MD, describing the system with atomistic detail to observe the fastest molecular processes. Baker2015, Garzoni2016, Li2021
Coarse Grained (CG) MD, i.e. grouping atoms/molecules in larger unities to reach much larger space-time scales. Lee2012, Bejagam2015, Bochicchio2017

Multiscale MD is key to bridge the chemical specificity of the molecules with the collective behavior of the material. Perego2021, Crippa2022

Gradient Control

The establishment and control of concentration gradients is the core of SYSMAGRAD methodology.

We will apply the Constant Chemical Potential MD (CμMD) method, that allows local control of solution chemical potential in the simulation cell, allowing the generation of gradients. Karmakar2023

Combining CμMD with other techniques such as Grand-Canonical Monte Carlo and enhanced sampling approaches is at the basis of the project method development.

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