Zobrazeno 1 - 10
of 6 466
pro vyhledávání: '"van Duin A"'
Autor:
Abolfath, Ramin, Afshordi, Niayesh, Rahvar, Sohrab, van Duin, Adri, Radler, Martin, Taleei, Reza, Parodi, Katia, Lascaud, Julie, Mohan, Radhe
We present a multi-scale formalism that accounts for the formation of nano-scale bubbles/cavities owing to a burst of water molecules after the passage of high energy charged particles that leads to the formation of hot non-ionizing excitations or th
Externí odkaz:
http://arxiv.org/abs/2403.05880
Autor:
Baksa, Steven M., Gelin, Simon, Oturak, Seda, Spurling, Robert Jackson, Sepehrinezhad, Alireza, Jacques, Leonard, Trolier-McKinstry, Susan E., van Duin, Adri C. T., Maria, Jon-Paul, Rappe, Andrew M., Dabo, Ismaila
Ferroelectrics are of practical interest for non-volatile data storage due to their reorientable, crystallographically defined polarization. Yet efforts to integrate conventional ferroelectrics into ultrathin memories have been frustrated by film-thi
Externí odkaz:
http://arxiv.org/abs/2311.05413
The interface between NiCr alloys and FLiNaK molten salt exhibits complex corrosion behavior, mainly driven by intricate chemical interactions involving Cr and F$\mathrm{^-}$ ions. Understanding these dynamic reactions is crucial for developing effec
Externí odkaz:
http://arxiv.org/abs/2310.05856
Publikováno v:
J. Phys. Chem. C 128 (2024), 4111-4118
All-inorganic halide perovskites have received a lot of attention as attractive alternatives to overcome the stability issues of hybrid halide perovskites that are commonly associated with organic cations. To find a compromise between the optoelectro
Externí odkaz:
http://arxiv.org/abs/2309.09588
Autor:
Jordan J. Winetrout, Krishan Kanhaiya, Joshua Kemppainen, Pieter J. in ‘t Veld, Geeta Sachdeva, Ravindra Pandey, Behzad Damirchi, Adri van Duin, Gregory M. Odegard, Hendrik Heinz
Publikováno v:
Nature Communications, Vol 15, Iss 1, Pp 1-16 (2024)
Abstract The simulation of chemical reactions and mechanical properties including failure from atoms to the micrometer scale remains a longstanding challenge in chemistry and materials science. Bottlenecks include computational feasibility, reliabili
Externí odkaz:
https://doaj.org/article/1382cf12fb32419ca1ed429f6a194f95
Autor:
Hossain, Md Jamil, Gaikwad, Prashik, Shin, Yun Kyung, Schulze, Jessica, Penrod, Kate, Li, Meng, Lin, Yuxiao, Pawar, Gorakh, van Duin, Adri C. T.
Publikováno v:
Npj Comput. Mater. 10 (2024) 136
Electrocatalysis is a catalytic process where the rate of an electrochemical reaction occurring at the electrode-electrolyte interface can be controlled by varying the electrical potential. Electrocatalysis can be applied to generate hydrogen which c
Externí odkaz:
http://arxiv.org/abs/2304.14256
Autor:
Md Jamil Hossain, Prashik Gaikwad, Yun Kyung Shin, Jessica A. Schulze, Katheryn A. Penrod, Meng Li, Yuxiao Lin, Gorakh Pawar, Adri C. T. van Duin
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-18 (2024)
Abstract The use of solid-oxide materials in electrocatalysis applications, especially in hydrogen-evolution reactions, is promising. However, further improvements are warranted to overcome the fundamental bottlenecks to enhancing the performance of
Externí odkaz:
https://doaj.org/article/07cd8cdfdc024e70abe322b9a0cedc8a
Autor:
Mohammadtabar, Karen, Guerrero, Enrique, Garcia, Sergio Romero, Shin, Yun Kyung, van Duin, Adri C. T., Strubbe, David A., Martini, Ashlie
Publikováno v:
J. Phys. Chem. C 2023, 127, 25, 12171-12183
The properties of $\mathrm{MoS_2}$ can be tuned or optimized through doping. In particular, Ni doping has been shown to improve the performance of $\mathrm{MoS_2}$ for various applications, including catalysis and tribology. To enable investigation o
Externí odkaz:
http://arxiv.org/abs/2302.01268
The metal-organic (MO) compound titanium(IV)-isopropoxide (Ti(OiPr)4, TTIP) has tremendous technological relevance for thin film growth and coating technologies, offering a low-temperature deposition route for titania and titanium-oxide-based compoun
Externí odkaz:
http://arxiv.org/abs/2212.11871
Publikováno v:
Microbiology Spectrum, Vol 12, Iss 9 (2024)
ABSTRACT Water scarcity and increasing urbanization are forcing municipalities to consider alternative water sources, such as stormwater, to fill in water supply gaps or address hydromodification of receiving urban streams. Mounting evidence suggests
Externí odkaz:
https://doaj.org/article/9dea6a999cff4e668d7f7f56d21ffea3