Zobrazeno 1 - 10
of 10
pro vyhledávání: '"Nabankur Dasgupta"'
Autor:
Tuan A. Ho, Yifeng Wang, Susan B. Rempe, Nabankur Dasgupta, Cliff T. Johnston, Guangping Xu, Timothy S. Zwier, Melissa Mills
Publikováno v:
The Journal of Physical Chemistry Letters. 14:2901-2909
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::07dcf1ea644d658b46bcf59f14a6bce5
https://doi.org/10.1021/acs.jpclett.3c00291
https://doi.org/10.1021/acs.jpclett.3c00291
Publikováno v:
The Journal of Physical Chemistry Letters. 14:1693-1701
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a2802b6471c7ef17d2b385d6bdc1e385
https://doi.org/10.1021/acs.jpclett.3c00124
https://doi.org/10.1021/acs.jpclett.3c00124
An understanding of the formation of H2CO3 in water from carbon dioxide is important in many environmental, biological, and industrial processes, and in the global carbon cycle. Although numerous computational and experimental investigations have foc
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::76eebfc813a2e0df0b0d436dfced3fcd
https://doi.org/10.26434/chemrxiv-2022-hbxg5
https://doi.org/10.26434/chemrxiv-2022-hbxg5
Autor:
Bomidi John Abhishek Raj, Daniele Dini, Adri C. T. van Duin, Marc W. Bird, Nabankur Dasgupta, Carlos Ayestarán Latorre, Jagjeevan S. Bhamra, James P. Ewen
Publikováno v:
The Journal of Physical Chemistry C. 125:18395-18408
Understanding friction at diamond–rock interfaces is crucial to increase the energy efficiency of drilling operations. Harder rocks usually are usually more difficult to drill; however, poor performance is often observed for polycrystalline diamond
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::94f91407c47253be22dc8108bd6343bc
https://doi.org/10.1021/acs.jpcc.1c02857
https://doi.org/10.1021/acs.jpcc.1c02857
Autor:
Nabankur Dasgupta, Seung Ho Hahn, Adri C. T. van Duin, Hassnain Asgar, Greeshma Gadikota, Murali Gopal Muraleedharan
Publikováno v:
ACS Earth and Space Chemistry. 5:1006-1019
Reactive organic fluid–mineral interactions at elevated temperatures contribute to the evolution of planetary matter. One of the less studied but important transformations in this regard involves t...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::d2a7aa74cd1ecc3110abe9a360b1c459
https://doi.org/10.1021/acsearthspacechem.0c00286
https://doi.org/10.1021/acsearthspacechem.0c00286
A new ReaxFF reactive force field has been developed for metal carbonate systems including Na+, Ca2+, and Mg2+ cations and the CO32- anion. This force field is fully transferable with previous ReaxFF water and water/electrolyte descriptions. The Me-O
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::33fb845792c1d4c95f34187d5d0e5128
https://doi.org/10.26434/chemrxiv-2021-v2rcx
https://doi.org/10.26434/chemrxiv-2021-v2rcx
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:
Journal of Dispersion Science and Technology. 40:855-873
This work reports results on the drag and heat transfer from an in-line array of three isothermal spheres falling in a cylindrical confinement filled with Bingham plastic fluids. The effects of dim...
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::abb246c6d0bc00d0bc6f90938fdeeb6e
https://doi.org/10.1080/01932691.2018.1485581
https://doi.org/10.1080/01932691.2018.1485581
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:
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