Zobrazeno 1 - 10
of 37
pro vyhledávání: '"Jacob W. Martin"'
Autor:
Yong Ren Tan, Yichen Zong, Maurin Salamanca, Jacob W. Martin, Jochen A. H. Dreyer, Jethro Akroyd, Wenming Yang, Markus Kraft
Publikováno v:
Combustion Science and Technology. :1-22
A novel, modified coflow burner was developed to study the effect of charge injection from a non-thermal plasma into three helium-diluted laminar coflow diffusion ethylene flames. The frequency of the high voltage (HV) signal was varied to control th
Publikováno v:
Carbon. 182:203-213
National Research Foundation, Prime Minister’s Office, Singapore under its Campus for Research Excellence and Technological Enterprise (CREATE) programme. CONACYT Cambridge Scholarship Cambridge Commonwealth Trust. Gates Cambridge Scholarship (OPP1
Publikováno v:
Carbon. 182:70-88
The self-assembly and structure of nanoparticles containing curved polycyclic aromatic hydrocarbon molecules (cPAHs) are investigated using molecular modelling. These polar fullerene-like molecules are receiving increased attention recently due to th
Autor:
Dingyu Hou, Gustavo Leon, Laura Pascazio, Angiras Menon, Jacob W. Martin, Markus Kraft, Xiaoqing You
Publikováno v:
Proceedings of the Combustion Institute. 38:565-573
The impact of localized π-radicals on soot formation is explored by considering their electronic structure and computing their relative concentrations in flame conditions. Electronic structure calculations reveal that the presence of localized π-ra
Publikováno v:
Proceedings of the Combustion Institute. 38:1525-1532
A new crosslinking reaction between two pentagonal rings around the periphery of planar pericondensed aromatic molecules is proposed and its impact on soot nanoparticle formation explored. The reaction mechanism was computed, using density functional
Publikováno v:
The Journal of Physical Chemistry A. 124:10040-10052
The thermodynamics and kinetics of cross-linking reactions between PAHs of various reactive edge types that are observed in soot precursors are explored using density functional theory. The forward rate constants confirm that reactions involving aryl
Autor:
Dingyu Hou, Xiaoqing You, Jethro Akroyd, Jacob W. Martin, Markus Kraft, Laura Pascazio, Angiras Menon
Publikováno v:
The Journal of Physical Chemistry C. 123:26673-26682
This paper presents a systematic study of the reactivity of polycyclic aromatic hydrocarbons (PAH), identifying crosslinks that permit the combination of physical π-stacking interactions and covale...
Publikováno v:
The Journal of Physical Chemistry A. 123:7303-7313
We introduce a simple global optimization approach that is able to find minimum energy configurations of clusters containing aromatic molecules. The translational and rotational perturbations required in Monte Carlo-based methods often lead to unreal
Autor:
Nenad Krdzavac, Daniel Nurkowski, Sebastian Mosbach, Jacob W. Martin, Markus Kraft, Jethro Akroyd, Philipp Buerger, Angiras Menon
Publikováno v:
Journal of Chemical Information and Modeling. 59:3154-3165
The purpose of this article is to present an ontology, termed OntoCompChem, for quantum chemistry calculations as performed by the Gaussian quantum chemistry software, as well as a semantic web service named MolHub. The OntoCompChem ontology has been
Autor:
Fabian Schulz, Leo Gross, Laura Pascazio, Angiras Menon, Katharina Kaiser, Andrea D’Anna, Jethro Akroyd, Jacob W. Martin, Markus Kraft, Mario Commodo
Publikováno v:
Journal of the American Chemical Society
143 (2021): 12212–12219. doi:10.1021/jacs.1c05030
info:cnr-pdr/source/autori:Martin J.W.; Pascazio L.; Menon A.; Akroyd J.; Kaiser K.; Schulz F.; Commodo M.; D'Anna A.; Gross L.; Kraft M./titolo:?-Diradical Aromatic Soot Precursors in Flames/doi:10.1021%2Fjacs.1c05030/rivista:Journal of the American Chemical Society (Print)/anno:2021/pagina_da:12212/pagina_a:12219/intervallo_pagine:12212–12219/volume:143
143 (2021): 12212–12219. doi:10.1021/jacs.1c05030
info:cnr-pdr/source/autori:Martin J.W.; Pascazio L.; Menon A.; Akroyd J.; Kaiser K.; Schulz F.; Commodo M.; D'Anna A.; Gross L.; Kraft M./titolo:?-Diradical Aromatic Soot Precursors in Flames/doi:10.1021%2Fjacs.1c05030/rivista:Journal of the American Chemical Society (Print)/anno:2021/pagina_da:12212/pagina_a:12219/intervallo_pagine:12212–12219/volume:143
Soot emitted from incomplete combustion of hydrocarbon fuels contributes to global warming and causes human disease. The mechanism by which soot nanoparticles form within hydrocarbon flames is still an unsolved problem in combustion science. Mechanis
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