Nano-Modified Meta-Aramid Insulation Paper with Advanced Thermal, Mechanical, and Electrical Properties

Molecular dynamics simulations were used to analyze the internal mechanism for the observed improvement in performance of nano-modified meta-aramid insulation paper from a microscopic point of view. The results showed that the k-polyphenylsilsesquioxane(PPSQ) modified meta-aramid insulation paper was superior to b-PPSQ modified meta-aramid insulation paper in terms of its thermal stability and mechanical and electrical properties. The analysis of microscopic parameters showed that the stiffness of k-PPSQ was less than that of b-PPSQ, and the hydroxyl groups on the open-loop system were more likely to enter the dispersed system, resulting in higher bonding strength, meta-aramid fiber chains between k-PPSQ molecules, and the formation of hydrogen bonds. Additionally, the nano-enhancement effects of k-PPSQ and b-PPSQ resulted in various improvements, including a reduction in pores between molecules in the blend model, an increase in the contact area, the formation of interfacial polarization, and a reduction in defects at the interface.

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Effect of drying methods of alumina powder and grapheme oxide mixture on the mechanical and electrical properties of sintered composites obtained by spark plasma sintering

Perspektivnye Materialy ◽

10.30791/1028-978x-2018-1-74-82 ◽

2018 ◽

Author(s):

P. V. Fokin ◽

◽

N. W. Solis Pinargote ◽

E. V. Kuznetsova ◽

P.Y. Peretyagin ◽

...

Keyword(s):

Electrical Properties ◽

Spark Plasma Sintering ◽

Drying Methods ◽

Alumina Powder ◽

Oxide Mixture ◽

Mechanical And Electrical Properties ◽

Plasma Sintering ◽

Spark Plasma

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Study of mechanical and electrical properties of AlMgSi alloys

Annales de Chimie Science des Matériaux ◽

10.3166/acsm.35.59-69 ◽

2010 ◽

Vol 35 (1) ◽

pp. 59-69 ◽

Cited By ~ 4

Author(s):

Fares Serradj ◽

Rebal Guemini ◽

Hichem Farh ◽

Karim Djemmal

Keyword(s):

Electrical Properties ◽

Mechanical And Electrical Properties

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Design of Inhibitors for Glyceraldehyde-3-phosphate Dehydrogenase (GAPDH) Enzyme of Leishmania mexicana

Medicinal Chemistry ◽

10.2174/1573406415666190712111139 ◽

2020 ◽

Vol 16 (6) ◽

pp. 784-795

Author(s):

Krisnna M.A. Alves ◽

Fábio José Bonfim Cardoso ◽

Kathia M. Honorio ◽

Fábio A. de Molfetta

Keyword(s):

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Binding Site ◽

Point Of View ◽

New Drugs ◽

Leishmania Mexicana ◽

Receptor Complexes ◽

Starting Point ◽

Dynamics Simulations ◽

Selection Of

Background:: Leishmaniosis is a neglected tropical disease and glyceraldehyde 3- phosphate dehydrogenase (GAPDH) is a key enzyme in the design of new drugs to fight this disease. Objective:: The present study aimed to evaluate potential inhibitors of GAPDH enzyme found in Leishmania mexicana (L. mexicana). Methods: A search for novel antileishmanial molecules was carried out based on similarities from the pharmacophoric point of view related to the binding site of the crystallographic enzyme using the ZINCPharmer server. The molecules selected in this screening were subjected to molecular docking and molecular dynamics simulations. Results:: Consensual analysis of the docking energy values was performed, resulting in the selection of ten compounds. These ligand-receptor complexes were visually inspected in order to analyze the main interactions and subjected to toxicophoric evaluation, culminating in the selection of three compounds, which were subsequently submitted to molecular dynamics simulations. The docking results showed that the selected compounds interacted with GAPDH from L. mexicana, especially by hydrogen bonds with Cys166, Arg249, His194, Thr167, and Thr226. From the results obtained from molecular dynamics, it was observed that one of the loop regions, corresponding to the residues 195-222, can be related to the fitting of the substrate at the binding site, assisting in the positioning and the molecular recognition via residues responsible for the catalytic activity. Conclusion:: he use of molecular modeling techniques enabled the identification of promising compounds as inhibitors of the GAPDH enzyme from L. mexicana, and the results obtained here can serve as a starting point to design new and more effective compounds than those currently available.

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The Physical-Mechanical and Electrical Properties of Cast Aluminum-Based Alloys Reinforced with Diamond Nanoparticles

Russian Physics Journal ◽

10.1007/s11182-015-0412-1 ◽

2015 ◽

Vol 57 (11) ◽

pp. 1485-1490 ◽

Cited By ~ 13

Author(s):

S. A. Vorozhtsov ◽

А. P. Khrustalyov ◽

D. G. Eskin ◽

S. N. Кulkov ◽

N. Alba-Baena

Keyword(s):

Electrical Properties ◽

Cast Aluminum ◽

Diamond Nanoparticles ◽

Mechanical And Electrical Properties

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Combined Use of Structure Analysis, Studies of Molecular Association in Solution, and Molecular Modelling to Understand the Different Propensities of Dihydroxybenzoic Acids to Form Solid Phases

Pharmaceutics ◽

10.3390/pharmaceutics13050734 ◽

2021 ◽

Vol 13 (5) ◽

pp. 734

Author(s):

Aija Trimdale ◽

Anatoly Mishnev ◽

Agris Bērziņš

Keyword(s):

Crystal Structure ◽

Molecular Dynamics ◽

Molecular Dynamics Simulations ◽

Structure Analysis ◽

Crystal Structure Analysis ◽

Molecular Association ◽

Hydroxyl Groups ◽

Solid Phases ◽

Solvent Molecules ◽

Dynamics Simulations

The arrangement of hydroxyl groups in the benzene ring has a significant effect on the propensity of dihydroxybenzoic acids (diOHBAs) to form different solid phases when crystallized from solution. All six diOHBAs were categorized into distinctive groups according to the solid phases obtained when crystallized from selected solvents. A combined study using crystal structure and molecule electrostatic potential surface analysis, as well as an exploration of molecular association in solution using spectroscopic methods and molecular dynamics simulations were used to determine the possible mechanism of how the location of the phenolic hydroxyl groups affect the diversity of solid phases formed by the diOHBAs. The crystal structure analysis showed that classical carboxylic acid homodimers and ring-like hydrogen bond motifs consisting of six diOHBA molecules are prominently present in almost all analyzed crystal structures. Both experimental spectroscopic investigations and molecular dynamics simulations indicated that the extent of intramolecular bonding between carboxyl and hydroxyl groups in solution has the most significant impact on the solid phases formed by the diOHBAs. Additionally, the extent of hydrogen bonding with solvent molecules and the mean lifetime of solute–solvent associates formed by diOHBAs and 2-propanol were also investigated.

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