Diffusion of protons and sodium ions in silicophosphate glasses: insight based on first-principles molecular dynamic simulations

Phys. Chem. Chem. Phys., 2021, Advance ArticleDOI: 10.1039/D1CP01646F, PaperKazuya Takada, Tomoyuki Tamura, Hirotaka Maeda, Toshihiro KasugaWe propose a microscopic diffusion mechanism of protons and Na+ ions in phosphate glasses using first-principles molecular dynamic simulations.To cite this article before page numbers are assigned, use the DOI form...

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First-principles study of phthalocyanine-based multifunctional spintronic molecular device

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP01126J, PaperYang Song, Chuankui Wang, Gang Chen, Guang-Ping ZhangBy using the first-principles method, we theoretically investigate the spin-dependent transport properties of a phthalocyanine (Pc) molecule which is sandwiched between two zigzag-edged graphene nanoribbon (zGNR) electrodes....

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Enhancing the yield of calcium carbonate precipitation by obstacles in laminar flow in confined geometry

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP01334C, PaperGabor Schuszter, Edina Balog, Akos Kukovecz, Katalin Viktória Bere, László Janovák, Daniel Sebok, Clément Louis Roux, Véronique Pimienta, Emilie NeuFlow-driven precipitation experiments are performed in model porous media shaped within the confinement of a Hele-Shaw cell....

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The Dependence Of The Spectroscopic Properties Of Orcein Dyes On The Hydrogen Bonding From Protic Solvents: Insights From Theory And Experiments

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP01535D, PaperCatia Clementi, Aldo Romani, Fausto Elisei, Filippo De Angelis, Federica Daus, Francesca NunziThe electronic spectral properties of α-hydroxy-orcein (α-HO), one of the main components of the orcein dye, have been extensively investigated in solvents of different proticity...

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Competition between Self-Folding and Self-Scrolling of Graphene: A Molecular Dynamics Study

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP02117F, PaperMarcelo Lopes Pereira Júnior, Luiz Antonio Ribeiro JuniorGraphene-based nanofolds (GNFs) are edge-connected 2D stacked monolayers originated from single-layer graphene. Graphene-based nanoscrolls (GNSs) are nanomaterials with geometry resembling graphene layers rolled up...

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Identification of electronic descriptor for catalytic activity of transition-metal and non-metal doped MoS2

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP01458G, PaperZijuan Xie, Xiang Huang, Zhe Zhang, Hu XuWhile the d-band theory offers successful electronic descriptors for catalytic activity of transition metals, transition metal compounds still need substantial theoretical input for the identification of reactivity descriptors for...

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On the temperature and pressure dependence of dielectric relaxation processes in ionic liquids

Phys. Chem. Chem. Phys., 2021, Advance ArticleDOI: 10.1039/D1CP01636A, PaperFlorian Pabst, Zaneta Wojnarowska, Marian Paluch, Thomas BlochowiczThe temperature and pressure dependence of two dynamic processes in the dielectric spectra of five supercooled ionic liquids equipped with octyl-chains are reported. The microscopic origin of these processes...

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Atomistic insights into the structure and elasticity of densified 45S5 bioactive glasses

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP02192C, PaperYoussef Ouldhnini, Achraf Atila, Said Ouaskit, abdellatif hasnaouiGlasses have applications in regenerative medicine due to their bioactivity, enabling interactions with hard and soft tissues. Soda-lime phosphosilicate glasses, such as 45S5, represent a model system of...

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DFT Benchmark Studies on Representative Species and Poisons of Methane Steam Reforming on Ni(111)

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP00862E, Paper Open Access   This article is licensed under a Creative Commons Attribution 3.0 Unported Licence.Sai Sharath Yadavalli, Glenn Jones, Michail StamatakisNi catalysts used in Methane Steam Reforming (MSR) are highly susceptible to poisoning by carbon-based species, which poses...

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Molecular dynamics study of wetting of alkanes on water: From high temperature to the supercooled region and the influence of second inflection points of interfacial tensions

Phys. Chem. Chem. Phys., 2021, Accepted ManuscriptDOI: 10.1039/D1CP01108A, PaperPauf Neupane, Gerald WilemskiTo explore the wetting behavior of alkanes on bulk water interfaces, molecular dynamics simulations were carried out to determine the temperature dependence of (1) the surface tension of alkanes (octane,...The content of this RSS Feed (c) The...

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