Zobrazeno 1 - 10
of 556
pro vyhledávání: '"A. C. T. van Duin"'
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:
Katherine E. Plass, J. Kenneth Krebs, Jennifer L. Morford, Raymond E. Schaak, Joshua J. Stapleton, Adri C. T. van Duin
Publikováno v:
ACS Nanoscience Au, Vol 4, Iss 4, Pp 223-234 (2024)
Externí odkaz:
https://doaj.org/article/e37ae1e600724e19a26ec226ce0e8cc6
Publikováno v:
APL Machine Learning, Vol 2, Iss 2, Pp 029901-029901-2 (2024)
Externí odkaz:
https://doaj.org/article/ae0073fdfac74586ae7452113c16aac5
Publikováno v:
npj Computational Materials, Vol 9, Iss 1, Pp 1-14 (2023)
Abstract To reduce global warming, many countries are shifting to sustainable energy production systems. Solid oxide electrolysis cells (SOECs) are being considered due to their high hydrogen generation efficiency. However, low faradaic efficiency in
Externí odkaz:
https://doaj.org/article/5dce73f81a494f249166dce8a00c5e52
Autor:
Waqar Ahmad, Paramita Koley, Swarit Dwivedi, Rajan Lakshman, Yun Kyung Shin, Adri C. T. van Duin, Abhijit Shrotri, Akshat Tanksale
Publikováno v:
Nature Communications, Vol 14, Iss 1, Pp 1-13 (2023)
Abstract Sustainable production of acetic acid is a high priority due to its high global manufacturing capacity and numerous applications. Currently, it is predominantly synthesized via carbonylation of methanol, in which both the reactants are fossi
Externí odkaz:
https://doaj.org/article/4b98b3a79e484d6e8e7ad3b58f1df1c0
Publikováno v:
APL Machine Learning, Vol 1, Iss 3, Pp 036107-036107-7 (2023)
Multilayer ceramic capacitors (MLCC) play a vital role in electronic systems, and their reliability is of critical importance. The ongoing advancement in MLCC manufacturing has improved capacitive volumetric density for both low and high voltage devi
Externí odkaz:
https://doaj.org/article/9aef665c591547fb837a09e86df09cbe
Autor:
Kasra Momeni, Yanzhou Ji, Nadire Nayir, Nurruzaman Sakib, Haoyue Zhu, Shiddartha Paul, Tanushree H. Choudhury, Sara Neshani, Adri C. T. van Duin, Joan M. Redwing, Long-Qing Chen
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-8 (2022)
Abstract Reproducible wafer-scale growth of two-dimensional (2D) materials using the Chemical Vapor Deposition (CVD) process with precise control over their properties is challenging due to a lack of understanding of the growth mechanisms spanning ov
Externí odkaz:
https://doaj.org/article/f6dcd93dae3a4e8dabc295d14b7ebbe2
Autor:
Qian Mao, Yuwei Zhang, Malgorzata Kowalik, Nadire Nayir, Michael Chandross, Adri C. T. van Duin
Publikováno v:
Frontiers in Nanotechnology, Vol 4 (2022)
An atomistic modeling tool is essential to an in-depth understanding upon surface reactions of transition metal dichalcogenides (TMDs), such as molybdenum disulfide (MoS2), with the presence of compositing agents, including Ti and Au, under different
Externí odkaz:
https://doaj.org/article/64cf35c15e9040da835f566bb1391821
Autor:
Mert Y. Sengul, Yao Song, Nadire Nayir, Yawei Gao, Ying Hung, Tirthankar Dasgupta, Adri C. T. van Duin
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-9 (2021)
Abstract Empirical interatomic potentials require optimization of force field parameters to tune interatomic interactions to mimic ones obtained by quantum chemistry-based methods. The optimization of the parameters is complex and requires the develo
Externí odkaz:
https://doaj.org/article/e38e18c02dd2449aa860d83c0501a7d3
Autor:
Kasra Momeni, Yanzhou Ji, Nadire Nayir, Nuruzzaman Sakib, Haoyue Zhu, Shiddartha Paul, Tanushree H. Choudhury, Sara Neshani, Adri C. T. van Duin, Joan M. Redwing, Long-Qing Chen
Publikováno v:
npj Computational Materials, Vol 8, Iss 1, Pp 1-1 (2022)
Externí odkaz:
https://doaj.org/article/2b4d41fbc42240f7a37888fbe84cf05b