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Simulation Methods Development

Coarse-Graining/Reverse-Mapping

"We develop computational schemes and models in the framework of systematic     coarse-graining and reverse mapping techniques. The aim is the mapping of atomistic features to mesoscopic models.

Hybrid Particle Field Molecular Dynamics Simulations

"Hybrid Particle-Field-Theoretic Molecular Dynamics is a recent technique combining molecular dynamics and self consistent field theory.The main feature of the method is that the evaluation of the nonbonded forces between particle pairs is replaced by an evaluation of an external potential dependent on the local density. 


 

Generation of Well Relaxed All Atoms Polymer Melts

"A procedure based on MD simulations employing soft potentials derived from self-consistent field theory is able to generate well-relaxed all-atom structures of polymer melts. All-atom structures have structural correlations indistinguishable from ones obtained by long MD relaxations. Several advantages of the proposed procedure over current coarse-graining/reverse mapping strategies are apparent. No parametrization is needed to generate relaxed structures of different polymers at different scales or resolutions. There is no need for special algorithms or back-mapping schemes to change the resolution of the models.

 

Related Paper

Generation of Well Relaxed All Atom Models of Large Molecular Weight Polymer Melts: A Hybrid Particle-Continuum Approach Based on Particle-Field Molecular Dynamics Simulations
De Nicola, Antonio; Kawakatsu, Toshihiro; Milano, Giuseppe J. Chem. Theory Comput.201410 (12), pp 5651–5667


Code Development

"OCCAM is a program for Molecular Dynamics Simulations we develop in our group. The code is suitable for molecular simulations and, in particular, for Coarse-Grained models combining particle with field representations.

 

Multiscale Modeling of Gas Sensors Based on Conductive Polymers

"A Grand Canonical Monte Carlo scheme is proposed for the generation of structures at intermediate doping levels of conductive polymers. This simulation approach can be casted, in a multiscale fashion, into a Finite Element or an analytical scheme able to model the macroscopic response of a sensor on the basis of molecular information.

 

Force Field Automatic Optimization

"Automatic force-field optimization is very useful for both atomistic and coarse-grained models. Fast generation of accurate force fields without the frustrations of parameterisation by hand. We are developing a fast and accurate method and the relative software for automatic optimization of parameters