Zobrazeno 1 - 10
of 23
pro vyhledávání: '"Jejoon Yeon"'
Publikováno v:
The Journal of Physical Chemistry C. 125:18380-18394
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3a3ca1ab1aec700293749d8e25a60bb3
https://doi.org/10.1021/acs.jpcc.1c01190
https://doi.org/10.1021/acs.jpcc.1c01190
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
Autor:
Donato Belmonte, Chaitanya M. Daksha, John W. Gillespie, Adri C. T. van Duin, Sanjib C. Chowdhury, Jejoon Yeon
New ReaxFF parameters are developed for the description of Mg/Al/Si/O interaction for the Magnesium Aluminosilicate (MAS) glass structure. The training set contains energy curves from equation of state for various Mg/Al/Si/O crystals, valence angle a
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::f324d34bef71022c43b43a48cbace883
http://hdl.handle.net/11567/1068096
http://hdl.handle.net/11567/1068096
Publikováno v:
Composites Part B: Engineering. 234:109706
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::b3d513b944f6b34ee4736998a0cfab0a
https://doi.org/10.1016/j.compositesb.2022.109706
https://doi.org/10.1016/j.compositesb.2022.109706
Publikováno v:
American Society for Composites 2020.
Multi-scale modeling of composites spans many length scales ranging from atomistic to the continuum level. At the lower length scales, classical molecular dynamics (MD) provides insight into the failure mechanisms in the fiber, matrix, and the interp
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::2a73032e937d240fba57b12a92811062
https://doi.org/10.12783/asc35/34904
https://doi.org/10.12783/asc35/34904
Autor:
Peter Samora Owuor, Thierry Tsafack, Douglas S. Galvao, Benny Abraham Kaipparettu, Chandra Sekhar Tiwary, Jun Hyoung Park, H.H. Tsang, A. C. T. van Duin, Jun Lou, Mircea Chipara, Sruthi Radhakrishnan, M. Dubey, Gustavo Brunetto, P. M. Ajayan, Jejoon Yeon, Robert Vajtai, Chad E. Junkermeier, Somnath Bhowmick, S. A. Syed Asif, Alin Cristian Chipara
Publikováno v:
Materials Today Chemistry. 9:149-157
Instantaneous adhesion between different materials is a requirement for several applications ranging from electronics to biomedicine. Approaches such as surface patterning, chemical cross-linking, surface modification, and chemical synthesis have bee
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::11e4a99c88c86a2371b3b12889765271
https://doi.org/10.1016/j.mtchem.2018.07.002
https://doi.org/10.1016/j.mtchem.2018.07.002
Publikováno v:
Computational Materials Science. 187:110107
Molecular dynamics (MD) simulation requires an accurate potential energy function to describe atomic interactions of interest. Optimization of the function’s numerous parameters is often time-consuming and labor-intensive. In this study, a machine
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::a034a77fbeab3cef56d6743d29e370c0
https://doi.org/10.1016/j.commatsci.2020.110107
https://doi.org/10.1016/j.commatsci.2020.110107
Publikováno v:
The Journal of Physical Chemistry C. 120:24803-24816
Detailed understanding of the reactions and processes which govern silicate–water interactions is critical to geological, materials, and environmental sciences. Interactions between water and nanoporous silica were studied using classical molecular
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bd370730cc3e0d80d8d69db5f3c8255c
https://doi.org/10.1021/acs.jpcc.6b07939
https://doi.org/10.1021/acs.jpcc.6b07939
Autor:
Adri C. T. van Duin, Jejoon Yeon
Publikováno v:
The Journal of Physical Chemistry C. 120:305-317
We performed reactive force field molecular dynamics simulation to observe the hydrolysis reactions between water molecules and locally strained SiO2 geometry. We optimized the force field from J. Fogarty et al. 2010, to more accurately describe the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::7a244cd84c61a47ae4931c00710dc9ee
https://doi.org/10.1021/acs.jpcc.5b09784
https://doi.org/10.1021/acs.jpcc.5b09784