Effect of Mechanically Created Pits Pattern for Direct Diamond Deposition on Stainless-Steel Surface DOI

Ryoya Shiraishi,

Hiromichi Toyota,

Hidekazu Goto

et al.

Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena, Journal Year: 2023, Volume and Issue: 354, P. 3 - 14

Published: Dec. 20, 2023

Direct diamond deposition on a steel surface has been considered very difficult. Recently, we found that high-quality films can be deposited the of stainless-steel X5CrNi 18-10 by drilling multiple regularly arranged pits without interlayers or seeding. The following two hypotheses (A) and (B) as reason why film deposited: unoxidized Cr Ni exposed to prevent carbon diffusion into interior stainless-steel, resulting core generation, Surface geometry with regular roughness contributes stress relaxation delamination prevention. In present study, those have examined quantum chemistry calculation experimental. For calculation, energy barrier kinetic for atom intrudes model cluster calculated an ab-initio computational software package, Gaussian. result supported hypothesis (A). experiment, substrates different characteristics are prepared using various mechanical machining methods used in direct process in-liquid plasma CVD. experimental both (B).

Language: Английский

Silicon Carbide and Its Germanium Dopant Nanocluster Derivatives as Sensors for Chloropicrin: Perception from Density Functional Theory and Monte-Carlo MD Simulation DOI
Ernest C. Agwamba, Kelechi Chukwuemeka, Hitler Louis

et al.

Silicon, Journal Year: 2023, Volume and Issue: 16(2), P. 625 - 646

Published: Oct. 11, 2023

Language: Английский

Citations

1
Rosmarinic acid and its derivative’s duel as antitubercular agents: insights from computational prediction to functional response in vitro DOI
Nandan Sarkar, Pukar Khanal, Ravi Rawat

et al.

Journal of Biomolecular Structure and Dynamics, Journal Year: 2023, Volume and Issue: unknown, P. 1 - 10

Published: Oct. 25, 2023

Tuberculosis is one of the most dreadful infectious diseases, afflicting global populations with anguish. With emergence multi-drug resistant strains mycobacteria, imperative for new anti-tuberculosis drugs has grown exponentially. Thus, current study delves into evaluating impact Perovskia abrotanoides and its active metabolites-namely, rosmarinic acid derivatives-against Mycobacterium tuberculosis (Mtb). Through use CRI assay, antimycobacterial potential high-altitude medicinal plant P. was gauged, while docking molecular dynamics simulations unveiled plausible targets. Of these, peak effectiveness observed in ethyl acetate extract 125 µg/mL as minimum inhibitory concentration against various M. tuberculosis, encompassing H37Rv to multiple drugs. Following bioassay-guided fractionation isolation, methyl ester emerged potent molecules multidrug-resistant strains; ranging from 15 32 µg/mL. Additionally, out 22 targets explored, Mtb lipoamide dehydrogenase (PDB: 3II4) Rv2623 3CIS) were forecasted ester, respectively, a supposition further affirmed by (100 ns). The stability both complexes throughout simulation measured protein backbone root-mean-square deviation, substantiating their roles respective activities.Communicated Ramaswamy H. Sarma.

Language: Английский

Citations

1
Impact of Polythiophene ((C4H4S)n; n = 3, 5, 7, 9) Units on the Adsorption, Reactivity, and Photodegradation Mechanism of Tetracycline by Ti-Doped Graphene/Boron Nitride (Ti@GP_BN) Nanocomposite Materials: Insights from Computational Study DOI Creative Commons
Daniel C. Agurokpon, Hitler Louis, Innocent Benjamin

et al.

ACS Omega, Journal Year: 2023, Volume and Issue: 8(45), P. 42340 - 42355

Published: Oct. 30, 2023

This study addresses the formidable persistence of tetracycline (TC) in environment and its adverse impact on soil, water, microbial ecosystems. To combat this issue, an innovative approach by varying polythiophene ((C4H4S)n; n = 3, 5, 7, 9) units subsequent interaction with Ti-doped graphene/boron nitride (Ti@GP_BN) nanocomposites was applied as catalysts for investigating molecular structure, adsorption, excitation analysis, photodegradation mechanism within framework density functional theory (DFT) at B3LYP-gd3bj/def2svp method. reveals a compelling correlation between adsorption potential their corresponding behaviors, particularly notable fifth seventh configuration. These exhibit distinct patterns, characterized energy levels 1.3406 924.81 nm wavelengths unit 1.3391 925.88 unit. Through exploring deeper, examination exciton binding emerges pivotal factor, bolstering outcomes derived from both UV–vis transition analysis exploration. Notably, calculated energies 0.120 0.103 eV containing 5 7 segments, respectively, provide confirmation our findings. convergence data reinforces integrity earlier analyses, enhancing understanding intricate electronic energetic interplay these systems. sheds light promising polythiophene/Ti-doped nanocomposite efficient candidate TC photodegradation, contributing to advancement sustainable environmental remediation strategies. conducted theoretically; hence, experimental studies are needed authenticate use studied degrading TC.

Language: Английский

Citations

1
Antibacterial activity and DNA interaction of triazine iron and ruthenium complexes: spectroscopic, voltammetric and theoretical studies DOI Creative Commons
Faisal F. Albaqami, Ameer S. Sahib,

Khalid M. Alharthy

et al.

RSC Advances, Journal Year: 2023, Volume and Issue: 13(42), P. 29594 - 29606

Published: Jan. 1, 2023

Two complexes of [Ru(μ-tptz) 2 ]Cl and [Fe(μ-tptz) are synthesized, their DNA binding, molecular docking antibacterial activity investigated.

Language: Английский

Citations

0
Effect of Mechanically Created Pits Pattern for Direct Diamond Deposition on Stainless-Steel Surface DOI

Ryoya Shiraishi,

Hiromichi Toyota,

Hidekazu Goto

et al.

Diffusion and defect data, solid state data. Part B, Solid state phenomena/Solid state phenomena, Journal Year: 2023, Volume and Issue: 354, P. 3 - 14

Published: Dec. 20, 2023

Direct diamond deposition on a steel surface has been considered very difficult. Recently, we found that high-quality films can be deposited the of stainless-steel X5CrNi 18-10 by drilling multiple regularly arranged pits without interlayers or seeding. The following two hypotheses (A) and (B) as reason why film deposited: unoxidized Cr Ni exposed to prevent carbon diffusion into interior stainless-steel, resulting core generation, Surface geometry with regular roughness contributes stress relaxation delamination prevention. In present study, those have examined quantum chemistry calculation experimental. For calculation, energy barrier kinetic for atom intrudes model cluster calculated an ab-initio computational software package, Gaussian. result supported hypothesis (A). experiment, substrates different characteristics are prepared using various mechanical machining methods used in direct process in-liquid plasma CVD. experimental both (B).

Language: Английский

Citations

0