Matches in SemOpenAlex for { <https://semopenalex.org/work/W2951294864> ?p ?o ?g. }
- W2951294864 abstract "Generating initial configurations of polymer melts above the entanglement molecular weight is a challenge in molecular dynamics and Monte Carlo simulations. In this work, we adapt an algorithm mimicking a chemical polymerization to all-atom force fields. The principle of this algorithm is to start from a bath of monomers between which bonds are created and relaxed sequentially. Our implementation is parallel and efficient. The parallelization is that of a classical molecular dynamics code and enables the user to generate large systems, up to 7 × 106 atoms. The efficiency of the algorithm comes from the linear scaling between the simulation time and the chain length in the limit of very long chains. The implementation is able to produce long polymer chains, up to ∼2000 carbon atoms, with thermodynamic and local structural properties in good agreement with their experimental and numerical counterparts. Moreover, the chain conformations are close to being equilibrated right after the end of the polymerization process, corresponding to only a few hundred of picoseconds of simulation, despite a systematical drift from Gaussian-like behavior when the density of reactively available monomers decreases. Finally, the algorithm proposed in this work is versatile in nature because the bond creation can be easily modified to create copolymers, block copolymers, and mixtures of polymer melts with other material." @default.
- W2951294864 created "2019-06-27" @default.
- W2951294864 creator A5003172479 @default.
- W2951294864 creator A5054420818 @default.
- W2951294864 creator A5055932924 @default.
- W2951294864 creator A5070255830 @default.
- W2951294864 date "2019-06-12" @default.
- W2951294864 modified "2023-10-18" @default.
- W2951294864 title "A parallel algorithm to produce long polymer chains in molecular dynamics" @default.
- W2951294864 cites W1552353092 @default.
- W2951294864 cites W1579521314 @default.
- W2951294864 cites W180363102 @default.
- W2951294864 cites W1817456986 @default.
- W2951294864 cites W1965249348 @default.
- W2951294864 cites W1965682360 @default.
- W2951294864 cites W1980768311 @default.
- W2951294864 cites W1988654838 @default.
- W2951294864 cites W1993574168 @default.
- W2951294864 cites W1995116238 @default.
- W2951294864 cites W1999062034 @default.
- W2951294864 cites W1999415047 @default.
- W2951294864 cites W2000028992 @default.
- W2951294864 cites W2003092716 @default.
- W2951294864 cites W2003412404 @default.
- W2951294864 cites W2004369921 @default.
- W2951294864 cites W2005979551 @default.
- W2951294864 cites W2006967573 @default.
- W2951294864 cites W2010881322 @default.
- W2951294864 cites W2017914816 @default.
- W2951294864 cites W2022114287 @default.
- W2951294864 cites W2023371061 @default.
- W2951294864 cites W2032054698 @default.
- W2951294864 cites W2037849511 @default.
- W2951294864 cites W2042239536 @default.
- W2951294864 cites W2043122626 @default.
- W2951294864 cites W2048515695 @default.
- W2951294864 cites W2051381895 @default.
- W2951294864 cites W2052060326 @default.
- W2951294864 cites W2053128374 @default.
- W2951294864 cites W2055932809 @default.
- W2951294864 cites W2057831455 @default.
- W2951294864 cites W2062618849 @default.
- W2951294864 cites W2062761836 @default.
- W2951294864 cites W2066750627 @default.
- W2951294864 cites W2067839394 @default.
- W2951294864 cites W2074754627 @default.
- W2951294864 cites W2076640028 @default.
- W2951294864 cites W2078431810 @default.
- W2951294864 cites W2082814359 @default.
- W2951294864 cites W2083851164 @default.
- W2951294864 cites W2087356561 @default.
- W2951294864 cites W2088479380 @default.
- W2951294864 cites W2092506559 @default.
- W2951294864 cites W2093326232 @default.
- W2951294864 cites W2093868412 @default.
- W2951294864 cites W2094250597 @default.
- W2951294864 cites W2133177738 @default.
- W2951294864 cites W2168019444 @default.
- W2951294864 cites W2318248156 @default.
- W2951294864 cites W2320658156 @default.
- W2951294864 cites W2337066637 @default.
- W2951294864 cites W2338327414 @default.
- W2951294864 cites W2593106380 @default.
- W2951294864 cites W2618205162 @default.
- W2951294864 cites W2619840362 @default.
- W2951294864 cites W2621278096 @default.
- W2951294864 cites W4240817879 @default.
- W2951294864 cites W4361805306 @default.
- W2951294864 doi "https://doi.org/10.1063/1.5065785" @default.
- W2951294864 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31202233" @default.
- W2951294864 hasPublicationYear "2019" @default.
- W2951294864 type Work @default.
- W2951294864 sameAs 2951294864 @default.
- W2951294864 citedByCount "10" @default.
- W2951294864 countsByYear W29512948642019 @default.
- W2951294864 countsByYear W29512948642020 @default.
- W2951294864 countsByYear W29512948642021 @default.
- W2951294864 countsByYear W29512948642022 @default.
- W2951294864 crossrefType "journal-article" @default.
- W2951294864 hasAuthorship W2951294864A5003172479 @default.
- W2951294864 hasAuthorship W2951294864A5054420818 @default.
- W2951294864 hasAuthorship W2951294864A5055932924 @default.
- W2951294864 hasAuthorship W2951294864A5070255830 @default.
- W2951294864 hasConcept C105795698 @default.
- W2951294864 hasConcept C11413529 @default.
- W2951294864 hasConcept C121040770 @default.
- W2951294864 hasConcept C121332964 @default.
- W2951294864 hasConcept C121864883 @default.
- W2951294864 hasConcept C147597530 @default.
- W2951294864 hasConcept C15482360 @default.
- W2951294864 hasConcept C15920480 @default.
- W2951294864 hasConcept C159467904 @default.
- W2951294864 hasConcept C159985019 @default.
- W2951294864 hasConcept C163716315 @default.
- W2951294864 hasConcept C166940927 @default.
- W2951294864 hasConcept C173608175 @default.
- W2951294864 hasConcept C185592680 @default.
- W2951294864 hasConcept C18762648 @default.
- W2951294864 hasConcept C192562407 @default.
- W2951294864 hasConcept C19499675 @default.