2020
DOI: 10.1021/acs.macromol.9b01952
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Chain-Increment Method for Free-Energy Computation of a Polymer with All-Atom Molecular Simulations

Abstract: A chain-increment method is developed to approach the chemical potential of a polymer with an all-atom model. The method relies on the structural feature that the polymer consists of repeated monomers, and the interactions with the surrounding molecules are introduced sequentially for the monomers in the tagged polymer. The solution theory in the energy representation is then adopted in combination with all-atom molecular simulations to compute the free energy of chain increment. This scheme identifies the inc… Show more

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Cited by 13 publications
(37 citation statements)
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“…The system was then equilibrated through the steps in Table . The annealing process was involved there, , and the production run was performed with a sampling interval of 0.1 ps. Further details of the MD procedures are provided in Appendix A.…”
Section: Methodsmentioning
confidence: 99%
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“…The system was then equilibrated through the steps in Table . The annealing process was involved there, , and the production run was performed with a sampling interval of 0.1 ps. Further details of the MD procedures are provided in Appendix A.…”
Section: Methodsmentioning
confidence: 99%
“…The reference-solvent run was also repeated similarly, for 8 times for all the polymers. A number of independent runs were performed for each system to remove the effects of slow relaxation of the polymer medium. , The density for each polymer system was observed to agree within 2% among the independent runs of the solution and reference solvent, and the error analysis for Δ G in the above procedures is described in Appendix B.…”
Section: Methodsmentioning
confidence: 99%
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“…The third term takes into account the effect of solvent-solvent correlations (indirect part of the PMF), and is in this work approximated by a combined Percus-Yevick (PY)-type and hypernetted-chain (HNC)-type functional, as it has been done in previous work employing a similar strategy. 28,42,84,85…”
Section: Statistical Mechanical Expression For the Solvation Free Energy And The Energy-representation Theorymentioning
confidence: 99%