?
Молекулярное моделирование термической аккомодации атомов аргона на кластерах атомов железа
Теплофизика высоких температур. 2019. Т. 7. № 4. С. 1-9.
Norman G., Ленев Д. Ю.
In press
Keywords: молекулярное моделирование
Publication based on the results of:
Deshchenya V. I., N. D. Kondratyuk, Lankin A. V. et al., Journal of Molecular Liquids 2022 Vol. 367 Article 120456
In this work, we study the applicability of the equilibrium molecular dynamics methods for the prediction of both static and dynamic properties of sucrose aqueous solution for various concentrations and temperatures.
The OPLS-AA force field with 1.14*CM1A charge corrections is used to describe the interactions in the model.
We analyze the prediction power of the model against ...
Added: August 9, 2022
Glushak A., Smirnov G., Applied Clay Science 2023 Vol. 243 Article 107072
Friedel’s salt, also known as Cl-Hydrocalumite, (Ca2[Al(OH)6]⋅ Cl⋅2H2O), is one of the calcium aluminates phases (AFm phases). It can accommodate radioactive chlorine isotopes, serving as a potential material in radioactive waste applications. Earlier X-Ray diffraction and nuclear magnetic resonance (NMR) experiments demonstrated the existence of the first-order phase transition between 303 K and 313 K. The ...
Added: July 31, 2023
Bocharov E. V., Gremer L., Urban A. S. et al., Journal of Medicinal Chemistry 2021 Vol. 64 No. 22 P. 16464-16479
Alzheimer’s disease (AD) is a severe neurodegenerative pathology with
no effective treatment known. Toxic amyloid-β peptide (Aβ) oligomers play a crucial
role in AD pathogenesis. All-D-Enantiomeric peptide D3 and its derivatives were
developed to disassemble and destroy cytotoxic Aβ aggregates. One of the D3-like
compounds is approaching phase II clinical trials; however, high-resolution details of its
disease-preventing or pharmacological actions ...
Added: February 1, 2022
Volynsky P. E., Polyansky A. A., Fakhrutdinova G. N. et al., Journal of the american chemical society 2013 Vol. 135 No. 22 P. 8105-8108
Mutations in transmembrane (TM) domains of receptor tyrosine kinases are shown to cause a number of inherited diseases and cancer development. Here, we use a combined molecular modeling approach to understand molecular mechanism of effect of G370R and A391E mutations on dimerization of TM domains of human fibroblast growth factor receptor 3 (FGFR3). According to ...
Added: November 13, 2013
Kondratyuk N., Pisarev V., Успехи физических наук 2023 Т. 193 № 4 С. 437-461
Predictive models for the shear viscosity of liquids and gases together with the exact equations of state have a great importance for the problems of hydrodynamic modeling of processes occurring in nature, industrial plants and mechanisms. This review aims to consider the currently proposed theoretical, including atomistic modeling, and empirical approaches for predicting the viscosity ...
Added: August 9, 2022
Nikitiuk B., D. I. Salikova, N. D. Kondratyuk et al., Journal of Molecular Liquids 2022 Vol. 368 Article 120714
The scaling between the excess entropy and transport coefficients of liquids is an interesting property found by Rosenfeld in atomistic simulations. Later, Dzugutov proposed to estimate the excess entropy on the basis of the pair entropy. That approach has been shown to work well for atomic liquids and rigid molecules, but there is a problem ...
Added: August 9, 2022
Mishra R. K., Kunhi Mohamed A., Geissbühler D. et al., Cement and Concrete Research 2017 Vol. 102 P. 68-89
This paper reviews atomistic force field parameterizations for molecular simulations of cementitious minerals, such as tricalcium silicate (C3S), portlandite (CH), tobermorites (model C-S-H). Computational techniques applied to these materials include classical molecular simulations, density functional theory and energy minimization. Such simulations hold promise to capture the nanoscale mechanisms operating in cementitious materials and guide in ...
Added: November 11, 2017
Loganathan N., Yazaydin A. O., Bowers G. M. et al., Journal of Physical Chemistry C 2017 Vol. 121 No. 44 P. 24527-24540
Grand Canonical Molecular Dynamics (GCMD) simulations were performed to investigate the intercalation of CO2 and H2O molecules in the interlayers of the smectite clay, Na-hectorite, at temperatures and pressures relevant to petroleum reservoir and geological carbon sequestration conditions and in equilibrium with H2O-saturated CO2. The computed adsorption isotherms indicate that CO2 molecules enter the interlayer ...
Added: November 11, 2017
Chugunov A. O., Koromyslova A. D., Berkut A. et al., Journal of biological chemistry 2013 Vol. 88 No. 26 P. 19014-19027
To gain success in the evolutionary “arms race”, venomous animals such as scorpions produce diverse neurotoxins selected to hit targets in the nervous system of prey. Scorpion α-toxins affect insect and/or mammalian voltage-gated sodium channels (Nav’s) and thereby modify the excitability of muscle and nerve cells. Although more than a hundred α-toxins are known and ...
Added: November 13, 2013
Ружицкая Д. Д., САМОЙЛЕНКО А. А., Иванов А. Д. et al., Optoelectronics, Instrumentation and Data Processing 2017 Vol. 54 No. 1 P. 1-8
This paper presents an algorithm for processing the transmission spectra of whisperinggallery optical microcavities for use as a nanoparticle detector. The algorithm is based on the broadening of the microcavity resonance curve during precipitation of nanoparticles on the microcavity surface. Experimental results on the detection of particles are compared with Langmuir adsorption theory. The contribution ...
Added: May 25, 2018
М. : National Instruments Russia, 2017
Содержание сборника составляют доклады с результатами оригинальных исследований и технических решений, ранее не публиковавшиеся. Мы надеемся, что предлагаемый сборник окажется полезным для специалистов, работающих в различных областях науки и техники, для широкого круга преподавателей, аспирантов и студентов ВУЗов, а также для преподавателей средних школ и технических колледжей. ...
Added: May 10, 2017
Загорский Д. Л., Долуденко И. М., Каневский В. М. et al., Известия РАН. Серия физическая 2021 Т. 85 № 8 С. 1088-1094
FeCo and FeNi alloyed nanowires (NW) were obtained by the matrix synthesis method: the effect of the
growth voltage and the effect of using a reference electrode were studied. It is shown that the composition of
FeNi nanowires strongly depends on the growth potential (with its increase, the bcc structure is changing into
fcc), and it is also ...
Added: November 12, 2021
Aaij R., Abdelmotteleb A. S., Abellan Beteta C. et al., The European Physical Journal C - Particles and Fields 2023 Vol. 83 Article 543
https://link.springer.com/article/10.1140/epjc/s10052-023-11673-x#Abs1 ...
Added: December 4, 2023
Katushkina O. A., Quemerais E., Izmodenov V.V. et al., JOURNAL OF GEOPHYSICAL RESEARCH-SPACE PHYSICS 2017 Vol. 122 No. 11 P. 10921-10937
In this work, we present for the first time the Lyman α intensities measured by Voyager 1/UVS in 2003–2014 (at 90–130 AU from the Sun). During this period Voyager 1 measured the Lyman α emission in the outer heliosphere at an almost fixed direction close to the upwind (i.e.“ toward the interstellar flow). The data show an unexpected behavior in 2003–2009: the ...
Added: January 26, 2018
Panina I., Balandin S., Tsarev A. et al., International Journal of Molecular Sciences 2023 Vol. 24 No. 2 P. 1
To date, a number of lantibiotics have been shown to use lipid II — a highly conserved peptidoglycan precursor in the cytoplasmic membrane of bacteria — as their molecular target. The α-component (Lchα) of the two-component lantibiotic lichenicidin (Lchα), previously isolated from the Bacillus licheniformis VK21 strain, seems to contain two putative lipid II binding ...
Added: February 21, 2023
Alfimov M., Litvinov A., Journal of High Energy Physics 2022 No. 01 Article 43
We study regularization scheme dependence of beta-function for sigma models with two-dimensional target space. Working within four-loop approximation, we conjecture the scheme in which the beta-function retains only two tensor structures up to certain terms containing zeta_3. Using this scheme, we provide explicit solutions to RG flow equation corresponding to Yang-Baxter- and lambda-deformed SU(2)/U(1) sigma ...
Added: February 1, 2022
M. : Faculty of Physics, MSU, 2017
The Low Temperature Physics Conference is an international event held every three years, under the auspices of the IUPAP through its Commission C5 on Low Temperature Physics. The aim of these conferences is to exchange information and views among the members of the international scientific community in the general field of Low Temperature Physics. It ...
Added: October 1, 2017
Aaij R., Abdelmotteleb A. S., Abellán Beteta C. et al., Physical Review Letters 2022 Vol. 129 No. 9 Article 091801
The first study of the angular distribution of μþμ− pairs produced in the forward rapidity region via the Drell-Yan reaction pp → γ=Z þ X → lþl− þ X is presented, using data collected with the LHCb detector at a center-of-mass energy of 13 TeV, corresponding to an integrated luminosity of 5.1 fb−1. The coefficients ...
Added: December 29, 2022
Kolokolov I., Lebedev V., Sizov G. A., Journal of Experimental and Theoretical Physics 2011 Vol. 140 No. 2 P. 387-400
We analyze magnetic kinematic dynamo in a conducting fluid where the stationary shear flow is accompanied by relatively weak random velocity fluctuations. The diffusionless and diffusion regimes are described. The growth rates of the magnetic field moments are related to the statistical characteristics of the flow describing divergence of the Lagrangian trajectories. The magnetic field ...
Added: February 2, 2017
Kuzovnikov M., Antonov Vladimir E., Kulakov V. et al., PHYSICAL REVIEW MATERIALS 2023 Vol. 7 No. 2 Article 024803
Zirconium trihydride and, for comparison, trideuteride with hexagonal close-packed (hcp) metal lattices
were synthesized at a hydrogen/deuterium pressure of 9 GPa and a temperature of 873 K using toroid-type
high-pressure chambers. After a rapid cooling (quenching) to 100 K and lowering the pressure to atmospheric,
the quenched sample was removed from the chamber and studied by hot extraction ...
Added: February 13, 2024
Orekhov M., Russian Journal of Physical Chemistry A 2021 Vol. 95 P. 2059-2064
Molecular dynamic models are created for properties of bivalent ions in organic solvents. It is shown that molecules of the considered solvents bound to ions via oxygen atoms. A theoretical model is developed that describes the ion coordination number. The coordination number in this model is determined by the ratio between the sizes of the ...
Added: October 14, 2021
Kuzmichev S. A., Kuzmicheva T. E., Tchesnokov S. N. et al., Journal of Superconductivity and Novel Magnetism 2016 Vol. 29 No. 4 P. 1111-1116
We present temperature dependences of the large and the small superconducting gaps measured directly by SnS-Andreev spectroscopy in various Fe-based superconductors and MgB2. The experimental L,S(T ) are wellfitted with a two-gap model based on Moskalenko and Suhl system of equations (supplemented with a BCS integral renormalization). From the fitting procedure, we estimate the key ...
Added: March 19, 2016
Min Namkung, Younghun K., Scientific Reports 2018 Vol. 8 No. 1 P. 16915-1-16915-18
Sequential state discrimination is a strategy for quantum state discrimination of a sender’s quantum
states when N receivers are separately located. In this report, we propose optical designs that can
perform sequential state discrimination of two coherent states. For this purpose, we consider not
only binary phase-shifting-key (BPSK) signals but also general coherent states, with arbitrary prior
probabilities. Since ...
Added: November 16, 2020
I.A. Cohn, S.V. Zaitsev-Zotov, Physical Review B: Condensed Matter and Materials Physics 2023 Vol. 108 No. 11 Article 115124
We demonstrate that magnetoresistance of creeping charge-density waves in the quasi-one-dimensional
conductor o-TaS 3 changes its character from a negative parabolic at T 10 K, where it obeys the 1/T 2 law
to a weakly temperature-dependent negative nearly linear one at lower temperatures. The dominant contribution into the negative parabolic magnetoresistance comes from magnetic field induced ...
Added: October 25, 2023