Zobrazeno 1 - 10
of 14
pro vyhledávání: '"Thomas W. Rosch"'
Publikováno v:
The Planetary Science Journal. 3:186
Understanding how to deflect an incoming asteroid is of great importance and a focus of research undertaken internationally by the planetary defense community. Deflection of an asteroid by a kinetic impactor is one such mitigation method that has a h
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::ccee64ee25ad41f4189b1f1843369e88
https://doi.org/10.3847/psj/ac7b2a
https://doi.org/10.3847/psj/ac7b2a
Autor:
Jindal K. Shah, Sandip Khan, Neeraj Rai, Edward J. Maginn, Thomas W. Rosch, Eliseo Marin-Rimoldi, L. L. Romanielo, Brian P. Keene, Brian Yoo, Ryan Gotchy Mullen, Andrew S. Paluch
Publikováno v:
Journal of Computational Chemistry. 38:1727-1739
Cassandra is an open source atomistic Monte Carlo software package that is effective in simulating the thermodynamic properties of fluids and solids. The different features and algorithms used in Cassandra are described, along with implementation det
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::1f4bd561a32922b15a2ece0cb03c9264
https://doi.org/10.1002/jcc.24807
https://doi.org/10.1002/jcc.24807
Autor:
Thomas W. Rosch, Paul N. Patrone
Publikováno v:
J Chem Phys
Despite more than 40 years of research in condensed-matter physics, state-of-the-art approaches for simulating the radial distribution function (RDF) g(r) still rely on binning pair-separations into a histogram. Such methods suffer from undesirable p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6f1a7859abf366636619d5e3146ef636
Publikováno v:
Industrial & Engineering Chemistry Research. 50:8983-8993
Results of molecular dynamics simulations are reported in which the structure and dynamics of the reacted and unreacted forms of the task-specific ionic liquid (TSIL) tetrabutylphosphonium 2-cyanopyrrolide were computed. This particular ionic liquid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4165a4465ee6bf349af2882e76264b7a
https://doi.org/10.1021/ie200518f
https://doi.org/10.1021/ie200518f
Autor:
Thomas W. Rosch, Jeffrey R. Errington
Publikováno v:
The Journal of Physical Chemistry B. 112:14911-14919
We examine the relationship between the macroscopic phase behavior of nanoconfined fluids and the nature of microscopic interactions between a confining substrate and fluid. Two model slit-pore systems are explored using grand canonical transition-ma
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3cfba2c65e8ec6ea1746a5236670e089
https://doi.org/10.1021/jp804419b
https://doi.org/10.1021/jp804419b
Autor:
Thomas W. Rosch, Edward J. Maginn
Publikováno v:
Journal of chemical theory and computation. 7(2)
Acceptance rules for reaction ensemble Monte Carlo (RxMC) simulations containing classically modeled atomistic degrees of freedom are derived for complex molecular systems where insertions and deletions are achieved gradually by utilizing the continu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::bf346feff6c0b7deec7741ebe8f6be16
https://pubmed.ncbi.nlm.nih.gov/26596150
https://pubmed.ncbi.nlm.nih.gov/26596150
Publikováno v:
Physical Review E. 87
A new particle-based bottom-up method to develop coarse-grained models of polymers is presented and applied to polystyrene. The multiscale coarse-graining (MS-CG) technique of Izvekov et al. [J. Chem. Phys. 120, 10896 (2004)] is applied to a polymer
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::dc30bd4295b9f93f2f3ec4ebffbda29c
https://doi.org/10.1103/physreve.87.042606
https://doi.org/10.1103/physreve.87.042606
Publikováno v:
The Journal of Chemical Physics. 144:154101
Generating and calibrating forces that are transferable across a range of state-points remains a challenging task in coarse-grained (CG) molecular dynamics (MD). In this work, we present a coarse-graining workflow, inspired by ideas from uncertainty
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7cc0568bd9604831284a727b16b1e0a7
https://doi.org/10.1063/1.4945380
https://doi.org/10.1063/1.4945380
Autor:
Thomas W. Rosch, Jeffrey R. Errington
Publikováno v:
The Journal of chemical physics. 129(16)
We examine how the fluid-fluid phase behavior of a model colloid-polymer mixture evolves with variation of polymer size and/or interaction strength. Polymer-polymer interactions are approximated through Gaussian-core potentials while colloid-colloid
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::def2da1225b25536121cb77b08d004d6
https://pubmed.ncbi.nlm.nih.gov/19045314
https://pubmed.ncbi.nlm.nih.gov/19045314
Investigation of the phase behavior of an embedded charge protein model through molecular simulation
Autor:
Jeffrey R. Errington, Thomas W. Rosch
Publikováno v:
The journal of physical chemistry. B. 111(43)
The phase behavior of an embedded-charge model for lysozyme developed by Carlsson and co-workers (J. Phys. Chem. B 2001, 105, 9040) is investigated using grand canonical transition matrix Monte Carlo simulation. Within this model, protein-protein int
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::cf8e1cb09be603fe1e54136adb9c1920
https://pubmed.ncbi.nlm.nih.gov/17929863
https://pubmed.ncbi.nlm.nih.gov/17929863