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A Caltech Library Repository Feedhttp://www.rssboard.org/rss-specificationpython-feedgenenFri, 12 Apr 2024 01:24:47 +0000Model of coal pyrolysis. 2. Quantitative formulation and results
https://resolver.caltech.edu/CaltechAUTHORS:20151008-112328574
Authors: {'items': [{'id': 'Gavalas-G-R', 'name': {'family': 'Gavalas', 'given': 'George R.'}, 'orcid': '0000-0003-1468-6835'}, {'id': 'Jain-R', 'name': {'family': 'Jain', 'given': 'Ravi'}}, {'id': 'Cheong-Paul-How-Kei', 'name': {'family': 'Cheong', 'given': 'Paul How-Kei'}}]}
Year: 1981
DOI: 10.1021/i100002a002
The reaction rates are expressed in terms of concentrations of reactive configurations which are calculated by randomly distributing the functional groups among the a carbons. The probability of formation of a free unit (tar molecule) following a bridge dissociation is calculated by a similar random placement technique. The rates of change of the state variables and the rates of product formation are expressed in terms of the various reaction rates and the rate of loss of free units. Computer simulations are carried out for an hvc bituminous coal and a subbituminous coal and the results are compared with limited experimental data. A sensitivity analysis is carried out to study the importance of various structural and kinetic parameters relative to the yield of various products.https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/gcxam-fhd97Model of coal pyrolysis. 1. Qualitative development
https://resolver.caltech.edu/CaltechAUTHORS:20151008-112328912
Authors: {'items': [{'id': 'Gavalas-G-R', 'name': {'family': 'Gavalas', 'given': 'George R.'}, 'orcid': '0000-0003-1468-6835'}, {'id': 'Cheong-Paul-How-Kei', 'name': {'family': 'Cheong', 'given': 'Paul How-Kei'}}, {'id': 'Jain-R', 'name': {'family': 'Jain', 'given': 'Ravi'}}]}
Year: 1981
DOI: 10.1021/i100002a001
Coal is represented as a collection of 14 functional groups including aromatic rings, aliphatic chains and bridges, and oxygen-carrying groups. A procedure is developed for determining the concentrations of these groups from elemental analysis and nuclear magnetic resonance data. The chemical changes taking place during pyrolysis are described by a set of elementary reactions selected on the bask of chemical theory and information from model compound studies. The kinetic parameters of these reactions are estimated using the methods of thermochemical kinetics. Product formation is discussed qualitatively in terms of the elementary reactions.https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/586y8-1q618Evaluation of potential ferromagnetic coupling units: the bis(TMM) [bis(trimethylenemethane)] approach to high-spin organic molecules
https://resolver.caltech.edu/CaltechAUTHORS:20170808-125817872
Authors: {'items': [{'id': 'Jacobs-S-J', 'name': {'family': 'Jacobs', 'given': 'S. Joshua'}}, {'id': 'Shultz-D-A', 'name': {'family': 'Shultz', 'given': 'David A.'}}, {'id': 'Jain-R', 'name': {'family': 'Jain', 'given': 'Rakesh'}}, {'id': 'Novak-J', 'name': {'family': 'Novak', 'given': 'Julie'}}, {'id': 'Dougherty-D-A', 'name': {'family': 'Dougherty', 'given': 'Dennis A.'}, 'orcid': '0000-0003-1464-2461'}]}
Year: 1993
DOI: 10.1021/ja00058a020
Four new hydrocarbon tetraradicals, 1-4, each composed of two triplet trimethylenemethane (TMM) subunits linked
by a potential ferromagnetic coupling unit (FC), were synthesized and characterized by variable-temperature electron paramagnetic resonance (EPR) spectroscopy. Simulation of the EPR powder spectra and a priori calculation of the zero-field splitting parameters
aided spectral assignment. The Heisenberg Hamiltonian appears to quantitatively model relative spin-state energies in 1-4. In three cases ferromagnetic coupling was achieved, as evidenced by quintet ground states in the resulting tetraradicals. In one case, strong evidence for antiferromagnetic coupling was obtained.https://authors.library.caltech.eduhttps://authors.library.caltech.edu/records/k5qet-vp175