Zobrazeno 1 - 10
of 52
pro vyhledávání: '"Tapan Desai"'
Publikováno v:
APL Materials, Vol 2, Iss 6, Pp 066102-066102-6 (2014)
We quantify the effect of clustering on the thermal conductivity of colloidal dispersions using silane-treated silica, a system engineered to exhibit reversible clustering under well-controlled conditions. We show that the thermal conductivity increa
Externí odkaz:
https://doaj.org/article/41f38fd01772448cbb903876953efd15
Autor:
Kiran Sasikumar, Raghavan Ranganathan, Srujan Rokkam, Tapan Desai, Richard Burnes, Peter Cross
Publikováno v:
The Journal of Physical Chemistry A. 126:3358-3372
Modeling the complex chemical phenomena resulting from multiple active species and long-chain polymers is limited by uncertainties in the reaction rate parameters, which increase rapidly with the number of active species and/or reaction pathways. Rea
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::3ba08718720c58f7aa805f17d0bee3f4
https://doi.org/10.1021/acs.jpca.2c00901
https://doi.org/10.1021/acs.jpca.2c00901
Publikováno v:
Drug Formulation Design
The drug administered by an oral route has to withstand a harsh environment of gastrointestinal media, absorb through intestinal epithelium and circumvent first-pass metabolism in liver before reaching portal blood circulation. Moreover, hydrophobic
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::71e74460e512a0b9b56496e8b0899944
https://doi.org/10.5772/intechopen.109672
https://doi.org/10.5772/intechopen.109672
Publikováno v:
Carbon. 113:87-99
Using molecular dynamics simulations with a reactive force field (ReaxFF), we generate models of amorphous carbon (a-C) at a wide range of densities (from 0.5 g/cc to 3.2 g/cc) via the ‘liquid-quench’ method. A systematic study is undertaken to c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::92430760022bf38d4d3d57d64492c2ac
https://doi.org/10.1016/j.carbon.2016.11.024
https://doi.org/10.1016/j.carbon.2016.11.024
Publikováno v:
ACS Applied Materials & Interfaces. 6:7942-7947
We have produced passivating coatings on 80-nm aluminum particles by plasma-enhanced chemical vapor deposition (PECVD). Three organic precursors--isopropyl alcohol, toluene, and perfluorodecalin--were used to fabricate thin films with thicknesses ran
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::1fa7cea7bff2d93d34fa8fb05b7eb5cd
https://doi.org/10.1021/am5012707
https://doi.org/10.1021/am5012707
Publikováno v:
The Journal of Physical Chemistry A. 117:11115-11125
A systematic comparison of atomistic modeling methods including density functional theory (DFT), the self-consistent charge density-functional tight-binding (SCC-DFTB), and ReaxFF is presented for simulating the initial stages of phenolic polymer pyr
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::789e151c5cec4cb28da502d4cefcf099
https://doi.org/10.1021/jp4081096
https://doi.org/10.1021/jp4081096
Autor:
Tingting Qi, John W. Lawson, Charles W. Bauschlicher, Evan J. Reed, Tapan Desai, Antonin Lenfant
Publikováno v:
The Journal of Physical Chemistry A. 117:11126-11135
Reaction paths for the loss of CO, H2, and H2O from atomistic models of phenolic resin are determined using the hybrid B3LYP approach. B3LYP energetics are confirmed using CCSD(T). The energetics along the B3LYP paths are also evaluated using the PW9
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::323573f298d653954e4f7b9941dfb792
https://doi.org/10.1021/jp408113w
https://doi.org/10.1021/jp408113w
Publikováno v:
Journal of Nuclear Materials. 419:140-144
We have performed molecular dynamics (MD) simulations to investigate the dynamical interactions between vacancy defects, fission gas atoms (Xe), and moving grain boundaries in a model of polycrystalline UO2 nuclear fuel with average grain diameter of
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::91f28ee96f54f93077bdff50c992e9cd
https://doi.org/10.1016/j.jnucmat.2011.08.052
https://doi.org/10.1016/j.jnucmat.2011.08.052
Autor:
Pedro Peralta, Simon R. Phillpot, Darrin D. Byler, Susan B. Sinnott, Cetin Unal, Karin Rudman, Kenneth J. McClellan, Pankaj Nerikar, Christopher R. Stanek, Tapan Desai, Blas P. Uberuaga
Publikováno v:
Journal of the American Ceramic Society. 94:1893-1900
The distribution and atomic structure of grain boundaries has been investigated in UO 2 . Our scanning electron microscopic/ electron backscatter diffraction experiments on a depleted UO 2 sample showed real nuclear fuels contain a combination of spe
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::c65de43e250b0d7bab895c162fd1094e
https://doi.org/10.1111/j.1551-2916.2010.04295.x
https://doi.org/10.1111/j.1551-2916.2010.04295.x
Publikováno v:
Polymer. 52:577-585
Reactive molecular dynamics simulations are used to study the initial stage of pyrolysis of phenolic polymers with carbon nanotube and carbon fiber. The products formed are characterized and water is found to be the primary product in all cases. The
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::91b05b67d646fc374eb715647df05349
https://doi.org/10.1016/j.polymer.2010.11.018
https://doi.org/10.1016/j.polymer.2010.11.018