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pro vyhledávání: '"Marcel Nunez"'
Autor:
Marcel Nunez, Dionisios G. Vlachos
Publikováno v:
Industrial & Engineering Chemistry Research. 58:6146-6154
A number of studies have recently demonstrated that catalyst microstructure and defect engineering are important to enhance reaction rates, but rigorous microstructure optimization studies are lacking. Kinetic rate prediction requires models that res
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::149aef77dfd390845670a06ba1489cbd
https://doi.org/10.1021/acs.iecr.8b04801
https://doi.org/10.1021/acs.iecr.8b04801
Autor:
Dionisios G. Vlachos, Glen R. Jenness, Weiqing Zheng, Basudeb Saha, Saikat Dutta, Ashish Bohre, Marcel Nunez
Publikováno v:
ACS Catalysis. 7:3905-3915
Graphene oxide, decorated with surface oxygen functionalities, has emerged as an alternative to precious-metal catalysts for many reactions. Herein, we report that graphene oxide becomes superactive for C–C coupling upon incorporation of a highly o
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::20ebc38a536144612a5be070d343c38b
https://doi.org/10.1021/acscatal.6b03113
https://doi.org/10.1021/acscatal.6b03113
Publikováno v:
Journal of Energetic Materials. 34:368-383
A shear-thinning viscosity model is developed for molten Composition B at elevated temperature from analysis of falling ball viscometer data. Results are reported with the system held at 85, 110, and 135°C. Balls of densities of 2.7, 8.0, and 15.6 g
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::dd1736587c93e325b69f9b9491f74f6f
https://doi.org/10.1080/07370652.2015.1102179
https://doi.org/10.1080/07370652.2015.1102179
Publikováno v:
The Journal of chemical physics. 147(16)
Kinetic Monte Carlo (KMC) simulation provides insights into catalytic reactions unobtainable with either experiments or mean-field microkinetic models. Sensitivity analysis of KMC models assesses the robustness of the predictions to parametric pertur
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::146fd2e9f654dcc9aa7ce52d6f07ac27
https://pubmed.ncbi.nlm.nih.gov/29096472
https://pubmed.ncbi.nlm.nih.gov/29096472
In the presence of multiscale dynamics in a reaction network, direct simulation methods become inefficient as they can only advance the system on the smallest scale. This work presents stochastic averaging techniques to accelerate computations for ob
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::808c72df1ecbc1ffcc3174a339f606ca
http://arxiv.org/abs/1509.03802
http://arxiv.org/abs/1509.03802
Autor:
Marcel Nunez, Dionisios G. Vlachos
Publikováno v:
The Journal of chemical physics. 142(4)
Kinetic Monte Carlo simulation is an integral tool in the study of complex physical phenomena present in applications ranging from heterogeneous catalysis to biological systems to crystal growth and atmospheric sciences. Sensitivity analysis is usefu
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::d8691cbf61910919407ac058652be7d6
https://pubmed.ncbi.nlm.nih.gov/25637970
https://pubmed.ncbi.nlm.nih.gov/25637970