Zobrazeno 1 - 7
of 7
pro vyhledávání: '"Diana M. van Duin"'
Autor:
Qiang Xu, Jie Zhang, Xin Li, Diana M. van Duin, Yuanzhong Hu, Adri C. T. van Duin, Tianbao Ma
Publikováno v:
ACS Applied Materials & Interfaces. 14:6239-6250
The tribochemistry and transfer film formation at the metal/polymer interface plays an essential role in surface protection, wear reduction, and lubrication. Although the topic has been studied for decades, challenges persist in clarifying the nanosc
Autor:
Adri C. T. van Duin, Yuanzhong Hu, Xinchun Lu, Jialin Wen, Tianbao Ma, Weiwei Zhang, Diana M. van Duin
Publikováno v:
The Journal of Physical Chemistry C. 123:26467-26474
To clarify the chemical mechanical polishing (CMP) mechanism of Cu in aqueous hydrogen peroxide and glycine, we developed a ReaxFF reactive force field to describe the interaction between Cu, slurr...
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
Publikováno v:
ACS Nano. 11:3585-3596
Atomistic-scale insights into the growth of a continuous, atomically thin hexagonal boron nitride (hBN) lattice from elemental boron and nitrogen on Ni substrates were obtained from multiscale modeling combining density functional theory (DFT) and re
Autor:
Diana M. van Duin, Kenny Jolley, Christopher D. Latham, Houzheng Wu, M. I. Heggie, Adri C. T. van Duin, Roger Smith
Publikováno v:
Nuclear Instruments and Methods in Physics Research Section B: Beam Interactions with Materials and Atoms. 393:49-53
Although molecular dynamics simulations of energetic impacts and collision cascades in graphite have been investigated for over 25 years, recent investigations have shown a difference between the types of defects predicted by the commonly used empiri
Publikováno v:
Nanoscale. 11(12)
An understanding of the nucleation and growth of hexagonal boron nitride (hBN) on nickel substrates is essential to its development as a functional material. In particular, fundamental insights into the formation of the hexagonal lattices with altern
Autor:
Catalina Tsai, Winston T. Luke, B. Thomas Jobson, Xinrong Ren, Shuang Chen, James Flynn, N. Grossberg, Li Zhang, Barry Lefer, Diana M. van Duin, Jack E. Dibb, William H. Brune, Jingqiu Mao, Paul Kelley, Bernhard Rappenglück, K. W. Wong, María Isabel Torres Cazorla, Jochen Stutz
Publikováno v:
Journal of Geophysical Research: Atmospheres. 118:5770-5780
[1] Ozone (O3) and secondary fine particles come from the atmospheric oxidation chemistry that involves the hydroxyl radical (OH) and hydroperoxyl radical (HO2), which are together called HOx. Radical precursors such as nitrous acid (HONO) and formal