: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

BIOE 402. Medical Technology Assessment. 2 or 3 hours. Bioentrepreneur course. Assessment of medical technology in the context of commercialization. Objectives, competition, market share, funding, pricing, manufacturing, growth, and intellectual property; many issues unique to biomedical products. Course Information: 2 undergraduate hours. 3 graduate hours. Prerequisite(s): Junior standing or above and consent of the instructor.

“Bioinformatics” 특집을 내면서

Advances in the development of novel cobalt Fischer-Tropsch catalysts for synthesis of long-chain hydrocarbons and clean fuels.

We introduce density functional theory and review recent progress in its application to transition metal chemistry. Topics covered include local, meta, hybrid, hybrid meta, and range-separated functionals, band theory, software, validation tests, and applications to spin states, magnetic exchange coupling, spectra, structure, reactivity, and catalysis, including molecules, clusters, nanoparticles, surfaces, and solids.

Density functional theory for transition metals and transition metal chemistry

https://cyberleninka.org/article/n/1316165.pdf

Nanocellulose in biomedicine: Current status and future prospect

In this study, friction and wear characteristics of unidirectional and two-directional carboncarbon composites are analysed as dissimilar sliding couples in a pin-on disc tribometer, considering the effect of sliding speed (05≤v≤35 ms ) and test temperature (22oC≤T≤600oC) Concerning tribological parameters, at room temperature, the friction coefficient was almost independent of the sliding speed, with values around 025, but a decrease to near 010 was obtained from tests at higher temperatures The amplitude of variation of friction values increased with sliding speed, but it was almost non-existent for sliding above room temperature For experiments performed at room temperature and low sliding speed the wear damage was very small, with values of the wear coefficient less than 10 mmNm, but showed a steep increasing for extreme conditions of sliding speed or test temperature The loss of wear resistance of carbon-carbon composites was mainly due to surface fracture mechanisms and fibre-matrix debonding

https://repositorium.sdum.uminho.pt/bitstream/1822/1693/1/JR%20Gomes_42.pdf

Atrito e desgaste de compósitos carbono-carbono em deslizamento como pares dissemelhantes

Bacterial cellulose (BC) is a biocompatible material with unique properties, such as high water holding capacity, ultra-fine fibre network and high strength that makes it an attractive material for the repair of articular cartilage lesions. However, data on the tribological properties of BC is very scarce, particularly if natural articular cartilage is involved in the contact. In this work, BC was grown statically and its tribological properties were investigated by reciprocating sliding against bovine articular cartilage, in the presence of a saline solution, under different normal applied loads. Low friction coefficient values were obtained, ranging from 0.04 to 0.06, and preservation of the surface integrity of BC after sliding under contact pressure up to 2.4 MPa was observed, which confirms the potential of this gel to be used as artificial cartilage for articular joints.

Tribological properties of bacterial cellulose in reciprocating sliding against bovine articular cartilage

[This corrects the article DOI: 10.1021/acsphyschemau.1c00014.].

Correction to “New Force-Field for Organosilicon Molecules in the Liquid Phase”

/pdf/comportamiento-tribologico-de-materiales-ceramicos-de-372qhxfejg.pdf

Comportamiento tribológico de materiales cerámicos de nitruro de silicio texturados

Effect of the Surface Termination on the Adsorption of Flue Gas by the Ti2ct2 Mxene

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