3 papers
physics.bio-ph2020
Exact electrostatic energy calculation for charged systems neutralized by uniformly distributed background charge using fast multipole method and its application to efficient free energy calculation
Ryo Urano, Wataru Shinoda, Noriyuki Yoshii +1
In the molecular dynamics calculations for the free energy of ions and ionic molecules, we often encounter wet charged molecular systems where electrical neutrality condition is br…
cond-mat.mtrl-sci2020
Property Decoupling across the Nucleus-Melt Interface during Polymer Crystal Nucleation
Kyle Wm. Hall, Simona Percec, Wataru Shinoda +1
Spatial distributions are presented that quantitatively capture how polymer properties (e.g., segment alignment, density, and potential energy) vary with distance from nascent poly…
cond-mat.soft2019
Divining the Shape of Nascent Polymer Crystal Nuclei
Kyle Wm. Hall, Timothy W. Sirk, Simona Percec +2
We demonstrate that nascent polymer crystals (i.e., nuclei) are anisotropic entities, with neither spherical nor cylindrical geometry, in contrast to previous assumptions. In fact,…