Zobrazeno 1 - 10
of 20
pro vyhledávání: '"Ryan Gotchy Mullen"'
Autor:
Nir Goldman, Ryan Gotchy Mullen
Publikováno v:
The Journal of Physical Chemistry C. 124:20881-20888
Plutonium-based materials are vital for use as nuclear fuels and as portable power sources for space vehicles. However, elucidating their sensitivity to hydriding corrosion represents an extreme ch...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b8a158b5035ded2706f74ab4866339cb
https://doi.org/10.1021/acs.jpcc.0c04869
https://doi.org/10.1021/acs.jpcc.0c04869
Autor:
Ryan Gotchy Mullen, Nir Goldman
Plutonium-based materials are vital for use as nuclear fuels and as portable power sources for space vehicles. However, elucidating their sensitivity to hydriding corrosion represents an extreme challenge due to the toxicity of Pu as well as its anom
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a1b0b22de27a3bd976c7d902b89e2819
https://doi.org/10.26434/chemrxiv.11977839.v1
https://doi.org/10.26434/chemrxiv.11977839.v1
Publikováno v:
The Journal of Physical Chemistry Letters. 9:5213-5218
The absorption of CO2 into an aprotic heterocyclic anion ionic liquid (IL) is modeled using reaction ensemble Monte Carlo (RxMC) with the semigrand reaction move. RxMC has previously been unable to sample chemical equilibrium involving molecular ions
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3dbec28f1cddbecd4e911b2729c24708
https://doi.org/10.1021/acs.jpclett.8b02304
https://doi.org/10.1021/acs.jpclett.8b02304
Publikováno v:
The Journal of Physical Chemistry C. 122:14213-14221
A combination of ab initio calculations and classical molecular dynamics simulations was used to calculate the free energy of reacting an aprotic heterocyclic anion ionic liquid with CO2. The overall reaction was broken into a series of steps using a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::528e5a690a03c0f80e4960870e979606
https://doi.org/10.1021/acs.jpcc.8b02095
https://doi.org/10.1021/acs.jpcc.8b02095
Autor:
Nir Goldman, Ryan Gotchy Mullen
Publikováno v:
The Journal of Chemical Physics. 155:234702
Hydriding corrosion of plutonium leads to surface cracking, pitting, and ultimately structural failure. Laboratory experiments demonstrate that hydriding begins on the surface or near subsurface of plutonium. However there has not yet been a systemat
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::0b865859419d0b08b74963c715990319
https://doi.org/10.1063/5.0064515
https://doi.org/10.1063/5.0064515
Publikováno v:
Langmuir. 33:9793-9802
We present a newly developed Monte Carlo scheme to predict bulk surfactant concentrations and surface tensions at the air–water interface for various surfactant interfacial coverages. Since the concentration regimes of these systems of interest are
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a6ce4ae02778181477d30bf364c890d1
https://doi.org/10.1021/acs.langmuir.7b02058
https://doi.org/10.1021/acs.langmuir.7b02058
Autor:
Edward J. Maginn, Ryan Gotchy Mullen
Publikováno v:
Journal of Chemical Theory and Computation. 13:4054-4062
The original reaction move for the reaction ensemble Monte Carlo (RxMC) method is adapted to align both the position and orientation of inserted product molecules and deleted reactant molecules. The accuracy and efficiency of this move is demonstrate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::04b9a0dbb9e529163c4d43dfaf682069
https://doi.org/10.1021/acs.jctc.7b00498
https://doi.org/10.1021/acs.jctc.7b00498
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
Publikováno v:
The journal of physical chemistry letters. 9(18)
The absorption of CO
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=pmid________::518574e2f633b90efe1991b286795dc7
https://pubmed.ncbi.nlm.nih.gov/30136851
https://pubmed.ncbi.nlm.nih.gov/30136851