Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Jakub Krajniak"'
Publikováno v:
The Journal of Physical Chemistry B. 126:2583-2592
We used atomistic simulations and compared the prediction of three different implementations of force fields, namely, the original full partial charge system, the scaled partial charge system, and the Drude oscillator polarizable force field and its
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::9f1ed2b68b4899cbf0458a50288e6166
https://doi.org/10.1021/acs.jpcb.1c10662
https://doi.org/10.1021/acs.jpcb.1c10662
Publikováno v:
ACS macro letters. 11(11)
Recently, significant interest has arisen on the impact of dynamical ion correlations on the conductivity and transport properties of polymeric electrolyte materials. It has been hypothesized that confining ion motion to narrow channels may reduce su
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::8b87241b0a1d8e5e20459587740bdf0d
https://pubmed.ncbi.nlm.nih.gov/36282047
https://pubmed.ncbi.nlm.nih.gov/36282047
Publikováno v:
Macromolecules. 54:4997-5010
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::22bef603c3bc88d0208dbb58d0cbf2c5
https://doi.org/10.1021/acs.macromol.1c00025
https://doi.org/10.1021/acs.macromol.1c00025
Publikováno v:
ACS macro letters. 9(1)
We probe the ion mobilities, transference numbers, and inverse Haven ratio of ionic liquids and polymerized ionic liquids as a function of their molecular weight using a combination of atomistic equilibrium and nonequilibrium molecular dynamics simul
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::df252d85a819e699339531f37740081c
https://pubmed.ncbi.nlm.nih.gov/35638661
https://pubmed.ncbi.nlm.nih.gov/35638661
Publikováno v:
ACS macro letters. 8(9)
We present the results of a multiscale simulation framework investigating the ion transport mechanisms in multicomponent polymerized ionic liquids. Three different classes of polymeric ionic liquid systems, namely, random copolymers, lamellae forming
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::898a7b66c41d5e5ac9387e1092926558
https://pubmed.ncbi.nlm.nih.gov/35619445
https://pubmed.ncbi.nlm.nih.gov/35619445
Publikováno v:
Journal of Computational Chemistry. 39:648-664
We present a comprehensive approach for reverse mapping of complex polymer systems in which the connectivity is created by the simulation of chemical reactions at the coarse-grained scale. Within the work, we use a recently developed generic adaptive
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3891134c678828ceec72e5e55213f8b4
https://doi.org/10.1002/jcc.25129
https://doi.org/10.1002/jcc.25129
Publikováno v:
Journal of Chemical Theory and Computation. 12:5549-5562
In this paper, we propose a new generic approach for reverse mapping from coarse-grained to atomistic scale based on the adaptive resolution scheme (AdResS). In AdResS simulation, two spatial domains, modeled at two different scales, are brought toge
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5fc05ecb1f14ac9060af43106cebe821
https://doi.org/10.1021/acs.jctc.6b00595
https://doi.org/10.1021/acs.jctc.6b00595
Publikováno v:
Computational Materials Science. 106:29-37
Classical all-atom molecular dynamics simulations were used to build and study a polymer network model of EPON-828 as an epoxy and diethylenetriamine as a cross-linker. A cut-off based cross-linking algorithm was adopted to make the cross-linking bon
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::6f21f60af69e64795f3ca8d4c0678688
https://doi.org/10.1016/j.commatsci.2015.04.032
https://doi.org/10.1016/j.commatsci.2015.04.032
Publikováno v:
Advanced Theory and Simulations. 2:1800102
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::04e36c799244afadfe540addb66c1839
https://doi.org/10.1002/adts.201800102
https://doi.org/10.1002/adts.201800102
Autor:
Torsten Stuehn, Horacio V. Guzman, Kurt Kremer, Aoife C. Fogarty, Nikita Tretyakov, Karsten Kreis, Hideki Kobayashi, Jakub Krajniak, Christoph Junghans
Publikováno v:
Computer Physics Communications
Molecular simulation is a scientific tool dealing with challenges in material science and biology. This is reflected in a permanent development and enhancement of algorithms within scientific simulation packages. Here, we present computational tools
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::652635fd0ba62b689e575d208a718e03