Zobrazeno 1 - 10
of 36
pro vyhledávání: '"Mark V. Fedkin"'
Autor:
Adri C. T. van Duin, Masahiko Machida, Weiwei Zhang, Mark V. Fedkin, Atsushi Fujiwara, Yun Kyung Shin, Jejoon Yeon, Hiroki Nakamura, Kento Mori, Nabankur Dasgupta, Diana M. van Duin, Masahiko Okumura
Publikováno v:
The Journal of Physical Chemistry A. 123:2125-2141
A new ReaxFF reactive force field has been developed for water-electrolyte systems including cations Li+, Na+, K+, and Cs+ and anions F-, Cl-, and I-. The reactive force field parameters have been trained against quantum mechanical (QM) calculations
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::b677ecc13ccc20873532e7dd66a92890
https://doi.org/10.1021/acs.jpca.8b10453
https://doi.org/10.1021/acs.jpca.8b10453
Publikováno v:
The Journal of chemical physics. 152(20)
We have performed ReaxFF molecular dynamics simulations of alkali metal-chlorine pairs in different water densities at supercritical temperature (700 K) to elucidate the structural and dynamical properties of the system. The radial distribution funct
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2db45e37684d07d675fe221270db02fd
https://pubmed.ncbi.nlm.nih.gov/32486685
https://pubmed.ncbi.nlm.nih.gov/32486685
Publikováno v:
Meteoritics & Planetary Science. 52:2275-2283
High-temperature solid-state electrochemistry techniques (EMF method) were used to measure the oxygen fugacity (fO2) of the ordinary chondrites Ochansk (H4), Savtschenskoje (LL4), Elenovka (L5), Vengerovo (H5), and Kharkov (L6). The fO2 results are p
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::119aa3936bef70a13130b2d35a09f0e7
https://doi.org/10.1111/maps.12919
https://doi.org/10.1111/maps.12919
Publikováno v:
Computational Materials Science. 172:109349
ReaxFF molecular dynamics simulations have been performed to study the effect of cations Li+, Na+ and K+ and anion Cl− on the structural and dynamical properties of water, using the force field recently developed by Fedkin and co-workers. The struc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::4e52dcc6cab02d6a58cd49d6b1116cd0
https://doi.org/10.1016/j.commatsci.2019.109349
https://doi.org/10.1016/j.commatsci.2019.109349
Publikováno v:
Journal of Alloys and Compounds. 636:368-374
Thermodynamic properties of sphalerite (β-ZnS, F4-3m) were studied by the method of high-temperature galvanic cell with separate gas space and Y2O3-stabilized ZrO2 as solid-state electrolyte. The temperature dependences of the cell electromotive for
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::837927cb6820abdcdc04896f6b5581ef
https://doi.org/10.1016/j.jallcom.2015.02.187
https://doi.org/10.1016/j.jallcom.2015.02.187
Publikováno v:
Geochimica et Cosmochimica Acta. 149:165-189
A new experimental system was designed to measure the solubility of CO2 at pressures and temperatures (150 bar, 323.15–423.15 K) relevant to geologic CO2 sequestration. At 150 bar, new CO2 solubility data in the aqueous phase were obtained at 323.1
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81df177010513bd34bc36542d81fb1b9
https://doi.org/10.1016/j.gca.2014.11.004
https://doi.org/10.1016/j.gca.2014.11.004
Autor:
Mark LaBarbera, Kirk Gerdes, Sanchit Khurana, Serguei N. Lvov, Harry Abernathy, Mark V. Fedkin
Publikováno v:
Journal of Power Sources. 274:1049-1054
A liquid tin anode solid oxide fuel cell is constructed and investigated under different operating conditions. Electrochemical Impedance Spectroscopy (EIS) is used to reflect the effect of fuel feed as the EIS spectra changes significantly on switchi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e681bef57d085f5c16de634ef18a4199
https://doi.org/10.1016/j.jpowsour.2014.10.138
https://doi.org/10.1016/j.jpowsour.2014.10.138
Publikováno v:
International Journal of Hydrogen Energy. 40:62-69
A state-of-health test of a CuCl/HCl electrolytic cell was carried out by maintaining a constant current density of 0.3 A cm −2 for 168 h at 80 °C and ambient pressure. While the most common method used to characterize the electrochemical performa
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::a51740275ef5bc0b64d9e441a3e2a9ca
https://doi.org/10.1016/j.ijhydene.2014.10.127
https://doi.org/10.1016/j.ijhydene.2014.10.127
Publikováno v:
ECS Transactions. 50:315-334
Growing interest in transporting supercritical carbon dioxide (scCO2) for enhanced oil recovery and carbon capture and storage has led to an increased interest in the corrosion behavior of pipeline steels at varying levels of water contamination. Whi
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::97a5a1e47d3bd9b8ed98db60e9a4402c
https://doi.org/10.1149/05031.0315ecst
https://doi.org/10.1149/05031.0315ecst
Publikováno v:
ECS Transactions. 50:153-164
The Cu-Cl thermochemical cycle is a promising technology for hydrogen production due to moderate temperature requirements and compatibility with commercially demonstrated renewable heat sources, such as the solar power tower. CuCl/HCl electrolysis, t
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a26278176bb5059610ec8fcc30b02c3
https://doi.org/10.1149/05049.0153ecst
https://doi.org/10.1149/05049.0153ecst