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- W3001989145 abstract "For the development of polymeric amorphous materials with desired properties new algorithms are needed to help in the process of rationalizing the relationship between the atomic structure and the macroscopic observables. Even though numerical simulations, such as Molecular Dynamics, have become an efficient tool for giving a detailed description of the structural changes in atomic arrangements under different temperature and pressure, the computation time that can be simulated are below the time span of relevant physical and chemical phenomena. In this work an algorithm to replicate the equilibrium structure in linear homopolymers is developed. The algorithm focuses on performing local movements of dihedral angles to minimize the total potential energy. The procedure generates chains of arbitrary length in a simulation volume with the constrain of a fixed end-to-end radius. Preliminary results show that the algorithm succeed in decreasing the potential energy substantially while approximating the target averaged end-to-end radius asymptotically." @default.
- W3001989145 created "2020-01-30" @default.
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- W3001989145 date "2019-11-01" @default.
- W3001989145 modified "2023-09-27" @default.
- W3001989145 title "Computational Generation of Polymer Chains" @default.
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- W3001989145 doi "https://doi.org/10.1109/sccc49216.2019.8966406" @default.
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