Zobrazeno 1 - 10
of 3 058
pro vyhledávání: '"N R Aluru"'
Autor:
H. Oliaei, N. R. Aluru
Publikováno v:
APL Machine Learning, Vol 2, Iss 2, Pp 026103-026103-9 (2024)
Carbon dioxide reduction is a major step toward building a cleaner and safer environment. There is a surge of interest in exploring high-entropy alloys (HEAs) as active catalysts for CO2 reduction; however, so far, it is mainly limited to quinary HEA
Externí odkaz:
https://doaj.org/article/e667dcfbd1894582908f9d3ff88aacae
Autor:
Yechan Noh, N. R. Aluru
Publikováno v:
Scientific Reports, Vol 13, Iss 1, Pp 1-9 (2023)
Abstract Single-layer membranes have emerged as promising candidates for applications requiring high transport rates due to their low resistance to molecular transport. Owing to their atomically thin structure, these membranes experience significant
Externí odkaz:
https://doaj.org/article/57cd3935dbfd41229e5161bbe970c512
Autor:
Pikee Priya, N. R. Aluru
Publikováno v:
npj Computational Materials, Vol 7, Iss 1, Pp 1-12 (2021)
Abstract We use machine learning tools for the design and discovery of ABO3-type perovskite oxides for various energy applications, using over 7000 data points from the literature. We demonstrate a robust learning framework for efficient and accurate
Externí odkaz:
https://doaj.org/article/df540142d82c42e48254d9c8bb7bed48
Publikováno v:
The Journal of Physical Chemistry C. 127:2612-2621
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::3246fa3bea04088e662967c19763f96a
https://doi.org/10.1021/acs.jpcc.2c07423
https://doi.org/10.1021/acs.jpcc.2c07423
Publikováno v:
Physical Chemistry Chemical Physics. 24:21440-21451
A multiscale simulation program based on quantum mechanical/molecular mechanical was developed to reveal the diffusion properties of protons in edge dislocations in BaZrO3 perovskite oxides.
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8600677c9964e237efcd634d6709d77c
https://doi.org/10.1039/d2cp02989h
https://doi.org/10.1039/d2cp02989h
Publikováno v:
Applied Physics A. 128
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::417bb62b4af5c1a0a698a90de78759fb
https://doi.org/10.1007/s00339-022-06023-9
https://doi.org/10.1007/s00339-022-06023-9
Autor:
Arghyadeep Paul, N. R. Aluru
Publikováno v:
The Journal of chemical physics. 156(20)
It has been established that Newton’s law of viscosity fails for fluids under strong confinement as the strain-rate varies significantly over molecular length-scales. We thereby investigate if a nonlocal shear stress accounting for the strain-rate
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::6cc4d161aa5d7a50993f424aecade2eb
https://pubmed.ncbi.nlm.nih.gov/35649866
https://pubmed.ncbi.nlm.nih.gov/35649866
Publikováno v:
PLoS ONE, Vol 10, Iss 7, p e0131754 (2015)
We discuss recent advances of the VOTCA package for systematic coarse-graining. Two methods have been implemented, namely the downhill simplex optimization and the relative entropy minimization. We illustrate the new methods by coarse-graining SPC/E
Externí odkaz:
https://doaj.org/article/1aac32f23d904f058f59ce68c0e1cce9
Autor:
Haiyi Wu, N. R. Aluru
Publikováno v:
The Journal of Chemical Physics. 157:084121
Predicting the structural properties of water and simple fluids confined in nanometer scale pores and channels is essential in, for example, energy storage and biomolecular systems. Classical continuum theories fail to accurately capture the interfac
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::c05140a6dd77906ea79f2963d11165c5
https://doi.org/10.1063/5.0096481
https://doi.org/10.1063/5.0096481
Autor:
Moradzadeh, A., Aluru, N. R.
Publikováno v:
Journal of Chemical Physics; 5/28/2021, Vol. 154 Issue 20, p1-12, 12p