Zobrazeno 1 - 10
of 28
pro vyhledávání: '"Nicola Molinari"'
Publikováno v:
npj Computational Materials, Vol 10, Iss 1, Pp 1-12 (2024)
Abstract Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are appealing due to their thermodynamic consistency with the under
Externí odkaz:
https://doaj.org/article/b4722b8247ad48e2bc048925c759f47e
Autor:
Simon Batzner, Albert Musaelian, Lixin Sun, Mario Geiger, Jonathan P. Mailoa, Mordechai Kornbluth, Nicola Molinari, Tess E. Smidt, Boris Kozinsky
Publikováno v:
Nature Communications, Vol 13, Iss 1, Pp 1-11 (2022)
An E(3)-equivariant deep learning interatomic potential is introduced for accelerating molecular dynamics simulations. The method obtains state-of-the-art accuracy, can faithfully describe dynamics of complex systems with remarkable sample efficiency
Externí odkaz:
https://doaj.org/article/00967ba51d9e4740b8ca005b21c889fc
Autor:
Eric R. Fadel, Francesco Faglioni, Georgy Samsonidze, Nicola Molinari, Boris V. Merinov, William A. Goddard III, Jeffrey C. Grossman, Jonathan P. Mailoa, Boris Kozinsky
Publikováno v:
Nature Communications, Vol 10, Iss 1, Pp 1-10 (2019)
Based on computations, the authors show that voltage stability of battery electrolytes is determined not by a single component but by formation of charge transfer complexes between salt anions and solvent molecules. A physical model is proposed and v
Externí odkaz:
https://doaj.org/article/5d258882f98244a2a92450d83fa39d1b
Coarse graining techniques play an essential role in accelerating molecular simulations of systems with large length and time scales. Theoretically grounded bottom-up models are appealing due to their thermodynamic consistency with the underlying all
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1968827d303f0b33f02da1e2d3315098
https://doi.org/10.21203/rs.3.rs-2214639/v1
https://doi.org/10.21203/rs.3.rs-2214639/v1
Recent experimental efforts have investigated nanoparticle solution as glues for hydrogels, focusing on the role of nanoparticle size and shape in influencing adhesion. Here, we use molecular dynamics simulations together with a coarse-grained model
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::38b819c91bb015bb8a0b78a84d7883be
http://hdl.handle.net/10044/1/101934
http://hdl.handle.net/10044/1/101934
Autor:
Malia B. Wenny, Nicola Molinari, Adam H. Slavney, Surendra Thapa, Byeongdu Lee, Boris Kozinsky, Jarad A. Mason
Publikováno v:
The journal of physical chemistry. B. 126(6)
Understanding the factors that govern gas absorption in ionic liquids is critical to the development of high-capacity solvents for catalysis, electrochemistry, and gas separations. Here, we report experimental probes of liquid structure that provide
Autor:
Michael McEldrew, Zachary A. H. Goodwin, Nicola Molinari, Boris Kozinsky, Alexei A. Kornyshev, Martin Z. Bazant
Publikováno v:
The journal of physical chemistry. B. 125(50)
Salt-in-ionic liquid electrolytes have attracted significant attention as potential electrolytes for next generation batteries largely due to their safety enhancements over typical organic electrolytes. However, recent experimental and computational
Autor:
Paul Le Floch, Nicola Molinari, Zhigang Suo, Shuwen Zhang, Jia Liu, Boris Kozinsky, Kewang Nan
Publikováno v:
Nano Letters. 20:224-233
Incorporation of elastomers into bioelectronics that reduces the mechanical mismatch between electronics and biological systems could potentially improve the long-term electronics-tissue interface. However, the chronic stability of elastomers in phys
Publikováno v:
ACS applied materialsinterfaces. 13(35)
We investigate polymers of different architectures as potential candidates for the development of glues for hydrogels. Using a combination of coarse-grained modeling and molecular dynamics simulations, we systematically characterize the link between
Publikováno v:
Physical Review Letters. 127
Computation of correlated ionic transport properties from molecular dynamics in the Green-Kubo formalism is expensive, as one cannot rely on the affordable mean square displacement approach. We use spectral decomposition of the short-time ionic displ