The modeling of polymer materials, and the simulation of thermo-mechanics and other properties of polymer are very different from inorganic materials and organic small molecule materials. On the one hand, the huge molecular weight of polymer molecules and the huge degree of freedom in the chain bring great difficulties to atomic-level modeling and calculations. On the other hand, polymer systems have many unique thermo-mechanical properties, such as glass transition, viscoelasticity and dynamic modulus, etc. In addition, the interaction between polymer segments and other segments, small molecules, surfaces, and nanoparticles is also very different from other organic systems. Molecular modeling methods cover all theories and calculation methods used to model or imitate molecular behavior, and the common feature of molecular modeling methods is the atomic-level description of molecular systems. Molecular modeling methods are used in molecular systems ranging from small chemical systems to large-scale biomolecules and material assembly. Alfa Chemistry provides various molecular modeling tools to support the construction of multiple polymer models.
Figure 1. Approaches to molecular modelling of supramolecular polymers. (Bochicchio,D.; PAVAN, G. M. 2018)
1. Select the monomers of polymer sequences that are stored in the Monomer Database
We can build one main monomer chain or the polymer chains consisting more than two monomers randomly or alternatively.
2. In the Polymer Environment, we set up the polymer density and embeded host configuration and molecules.
We build melted polymer with a defined density controlling a periodic box size. But in the embedded case with a host configuraiton, polymers are packed in the periodic box of host configuration.
We can also setup to build polymer with embedded other material types.
3. Monte Carlo is applied for polymer melts construction
Focre-capped molecular dynamics are used for initial equilibration.
Single-Chain Mean-Field (SCMF) is applied for further equilibration.
Energy minimization for relaxing the polymer system.
Molecular dynamics in the NVE, NVT and NPT ensembles.
Time-stamped Forced-bias Monte Carlo (TFMC) simulation for enhanced equilibration and simulating events over longer timescales.
Non-equilibrium momentum exchange for modeling heat transfer in polymer systems.
Hook functions to implement customized simulation techniques and measurements in molecular dynamics.
For example, the stress-strain molecular dynamics (MD) method is used to calculate the Young's modulus of a polymer melt
Through reasonable control of the heating process, the glass transition process of the polymer can be simulated to obtain Tg.
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