Thermo, Volume 1, Issue 1 (March 2021) – 3 articles

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Open AccessArticle
Numerical Integration of Weight Loss Curves for Kinetic Analysis
Thermo 2021, 1(1), 32-44; https://0-doi-org.brum.beds.ac.uk/10.3390/thermo1010003 - 05 Mar 2021
Abstract
Research abounds in the literature on kinetic analyses using thermogravimetric (TG) runs. Many of these studies use approximations of integral or derivative forms of the kinetic law and all of them use programmed temperatures. In the present work, a numerical integration procedure was [...] Read more.
Research abounds in the literature on kinetic analyses using thermogravimetric (TG) runs. Many of these studies use approximations of integral or derivative forms of the kinetic law and all of them use programmed temperatures. In the present work, a numerical integration procedure was discussed and applied to different examples. We focused on materials presenting a single decomposition curve as well as other materials with more complex processes. Different examples were explored, and the methodology was applied to a number of wastes such as coffee husks, polystyrene and polyethylene. In all cases, the actual temperature measured by thermocouples close to the sample is used, and several runs are fitted using the same kinetic parameters, giving robustness to the results. Full article
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Open AccessArticle
Thermochemistry, Bond Energies and Internal Rotor Potentials of Acetic Acid Hydrazide, Acetamide, N-Methyl Acetamide (NMA) and Radicals
Thermo 2021, 1(1), 15-31; https://0-doi-org.brum.beds.ac.uk/10.3390/thermo1010002 - 02 Mar 2021
Abstract
Structures, thermochemical properties, bond energies, and internal rotation potentials of acetic acid hydrazide (CH3CONHNH2), acetamide (CH3CONH2), and N-methyl acetamide (CH3CONHCH3), and their radicals corresponding to the loss of hydrogen atom, [...] Read more.
Structures, thermochemical properties, bond energies, and internal rotation potentials of acetic acid hydrazide (CH3CONHNH2), acetamide (CH3CONH2), and N-methyl acetamide (CH3CONHCH3), and their radicals corresponding to the loss of hydrogen atom, have been studied. Gas-phase standard enthalpies of formation and bond energies were calculated using the DFT methods B3LYP/6-31G(d,p), B3LYP/6-31G(2d,2p) and the composite CBS-QB3 methods employing a series of work reactions further to improve the accuracy of the ΔHf°(298 K). Molecular structures, vibration frequencies, and internal rotor potentials were calculated at the DFT level. The parent molecules’ standard formation enthalpies of CH3–C=ONHNH2, CH3–C=ONH2, and CH3–C=ONHCH3 were evaluated as −27.08, −57.40, and −56.48 kcal mol−1, respectively, from the CBS–QB3 calculations. Structures, internal rotor potentials, and C–H and N–H bond dissociation energies are reported. The DFT and the CBS-QB3 enthalpy values show close agreement, and this accord is attributed to the use of isodesmic work reactions for the analysis. The agreement also suggests this combination of the B3LYP/work reaction approach is acceptable for larger molecules. Internal rotor potentials for the amides are high, ranging from 16 to 22 kcal mol−1. Full article
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Open AccessArticle
Interaction of a Low-Power Laser Radiation with Nanoparticles Formed over the Copper Melt in Rarefied Argon Atmosphere
Thermo 2021, 1(1), 1-14; https://0-doi-org.brum.beds.ac.uk/10.3390/thermo1010001 - 16 Dec 2020
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Abstract
Two effects have been recently observed by the authors for the copper sample melted in a rarefied argon atmosphere. The first of these effects is a strong decrease in the normal reflectance of a copper sample with time just after the beginning of [...] Read more.
Two effects have been recently observed by the authors for the copper sample melted in a rarefied argon atmosphere. The first of these effects is a strong decrease in the normal reflectance of a copper sample with time just after the beginning of melting. A partially regular crystal structure was also formed on the surface of the solid sample after the experiment. Both effects were explained by generation of a cloud of levitating nanoparticles. Additional experiments reported in the present paper show that the rate of decrease in reflectance increases with pressure of argon atmosphere and the surface pattern on the solid sample after the experiment depends on the probe laser radiation. It is theoretically shown for the first time that the dependent scattering effects in the cloud of copper nanoparticles are responsible for the abnormal decrease in normal reflectance and also for the observed significant role of light pressure in deposition of nanoparticles on the sample surface. The predicted minimum of normal reflectance is in good agreement with the experimental value. Full article
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