• A
  • A
  • A
  • АБВ
  • АБВ
  • АБВ
  • A
  • A
  • A
  • A
  • A
Обычная версия сайта
  • RU
  • EN
  • HSE University
  • Publications
  • Articles
  • АТОМИСТИЧЕСКОЕ МОДЕЛИРОВАНИЕ СТРУКТУРНЫХ И ДИНАМИЧЕСКИХ СВОЙСТВ ВОДНЫХ РАСТВОРОВ NACL И NA2SO4 В МЕЖСЛОЕВОМ ПРОСТРАНСТВЕ ЭТТРИНГИТА
  • RU
  • EN
Расширенный поиск
Высшая школа экономики
Национальный исследовательский университет
Priority areas
  • business informatics
  • economics
  • engineering science
  • humanitarian
  • IT and mathematics
  • law
  • management
  • mathematics
  • sociology
  • state and public administration
by year
  • 2028
  • 2027
  • 2026
  • 2025
  • 2024
  • 2023
  • 2022
  • 2021
  • 2020
  • 2019
  • 2018
  • 2017
  • 2016
  • 2015
  • 2014
  • 2013
  • 2012
  • 2011
  • 2010
  • 2009
  • 2008
  • 2007
  • 2006
  • 2005
  • 2004
  • 2003
  • 2002
  • 2001
  • 2000
  • 1999
  • 1998
  • 1997
  • 1996
  • 1995
  • 1994
  • 1993
  • 1992
  • 1991
  • 1990
  • 1989
  • 1988
  • 1987
  • 1986
  • 1985
  • 1984
  • 1983
  • 1982
  • 1981
  • 1980
  • 1979
  • 1978
  • 1977
  • 1976
  • 1975
  • 1974
  • 1973
  • 1972
  • 1971
  • 1970
  • 1969
  • 1968
  • 1967
  • 1966
  • 1965
  • 1964
  • 1963
  • 1958
  • More
Subject
News
October 7, 2026
‘Our Team Consists of True Leaders in Their Respective Academic Disciplines
The HSE International Centre of Decision Choice and Analysis studies a wide range of methods for analysing decision-making and possible scenarios for the development of natural, socio-economic, and political phenomena using various mathematical models. The application of advanced mathematical methods to forecasting helps to prevent negative outcomes and avoid erroneous decisions. The HSE News Service spoke to the centre’s director, Prof. Fuad Aleskerov, about its work.
October 6, 2026
International N5 Symposium ‘Neural Networks and Nonlinearity in Nizhny Novgorod Brings Together Scientists from Russia and Serbia
The International N5 Symposium ‘Neural Networks and Nonlinearity in Nizhny Novgorod’ was held at the Nizhny Novgorod House of Scientists from September 23 to 26. The event was organised by HSE University–Nizhny Novgorod and the Nizhny Novgorod House of Scientists, with the participation of Sberbank and the Institute of Physics Belgrade. The symposium was held for the second time: the first conference took place in 2025 and attracted considerable interest from the academic community.
October 5, 2026
‘The Climate Transition Is Not Necessarily a Limitation for Business
Linara Khadimullina works in the field of low-carbon development. In an interview with the Young Scientists of HSE project, she spoke about why nature is not just a beautiful backdrop, her research on the role of sustainable corporate governance in reducing greenhouse gas emissions, and growing plants as a source of inspiration.

 

Have you spotted a typo?
Highlight it, click Ctrl+Enter and send us a message. Thank you for your help!

Publications
  • Books
  • Articles
  • Chapters of books
  • Working papers
  • Report a publication
  • Research at HSE

?

АТОМИСТИЧЕСКОЕ МОДЕЛИРОВАНИЕ СТРУКТУРНЫХ И ДИНАМИЧЕСКИХ СВОЙСТВ ВОДНЫХ РАСТВОРОВ NACL И NA2SO4 В МЕЖСЛОЕВОМ ПРОСТРАНСТВЕ ЭТТРИНГИТА

Журнал физической химии. 2022. Т. 96. № 4. С. 607–612.
Tararushkin E., Pisarev V., Kalinichev A. G.

The use of a new modification of the ClayFF force field for molecular dynamics modeling of ettringite crystals and interaction of aqueous NaCl and Na2SO4 solutions with their surface shows that the possibility of explicitly taking into account metal–O–H interactions in the system leads to the formation of stronger hydrogen bonds in the crystal structure and on the surface and to greater localization of the atoms of both the crystalline phase and solutions in the subsurface zone. The relative fractions of the inner- and outer-spheric adsorption of Na+, Cl–, and (SO4)2– ions and the mobility of H2O molecules in both solutions also change. The calculated crystal lattice parameters and the density of ettringite remained almost unchanged between the old and new versions of the ClayFF force field, but the accuracy of reproduction of the elastic characteristics of the crystal markedly increased.

Research target: Physics Chemistry
Language: Russian
DOI
Text on another site
Keywords: молекулярная динамикаAdsorptionАдсорбцияEttringiteMolecular dynamics simulationaqueous NaCl and Na2SO4 solutionsЭттрингитВодные раствора NaCl и Na2SO4
Publication based on the results of:
Supercomputer technologies, theory and atomistic multiscale modeling in materials physics and life sciences (2022)
Similar publications
Исследование свойств оптического покрытия на основе упрощенного симулятора процесса напыления
Isaev T. F., Шаров А. Н., Журнал вычислительной математики и математической физики 2026 Т. 66 № 1 С. 83–93
Исследуются свойства оптических покрытий на основе использования упрощенного симулятора ошибок в толщинах слоев покрытий при их напылении. Обосновывается возможность такого подхода. Выводятся аналитические оценки среднеквадратичного значения нормы вектора ошибок и степени коррелированности ошибок в толщинах слоев покрытия. Изучается зависимость среднеквадратичного значения нормы вектора ошибок и свойств покрытия от уровня случайных ошибок в слоях. ...
Added: October 5, 2026
Prospects for an independent measurement of the l = 1, 2, 3 CMB anisotropy multipoles using the anisotropic Sunyaev-Zel’dovich effect
Осипова А. М., Пилипенко С. В., Novikov D. I. et al., Physical Review D - Particles, Fields, Gravitation and Cosmology 2026 Vol. 114 Article 063522
We investigate the prospects for observing a specific spectral distortion of the cosmic microwave background, which occurs due to the anisotropy of the radiation when it is scattered by hot plasma of galaxy clusters. Detection of this anisotropic Sunyaev-Zel’dovich effect would enable an independent measurement of the CMB anisotropy multipoles with l 1⁄4 1, 2, 3, allow the ...
Added: October 5, 2026
Nanometer thick iron garnet films with high Faraday rotation
Gribova N. I., Osmanov S. V., Lyashko S. D. et al., Journal of Magnetism and Magnetic Materials 2025 No. 614 P. 1–8
Here we demonstrate nanometer thick iron garnet films with high specific Faraday rotation suitable for the magneto-optical applications. Bismuth-substituted iron garnet films of compositions Bi1Y2Fe5O12 and Bi1Tm2Fe5O12 deposited on gadolinium gallium garnet substrate are fabricated and characterized. Their thicknesses range from 2 to 10 nm, which corresponds to just a few crystal lattice constants. Spectacularly, Faraday rotation of the ...
Added: October 4, 2026
Enhancement of superconductivity by polarization of magnetic impurities in disordered films
Seleznev G., Fominov Yakov V., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 7 Article 074505
Dirty superconducting films with magnetic impurities can exhibit nontrivial behavior in a magnetic field that polarizes the impurity spins. As predicted by Kharitonov and Feigelman (KF) [JETP Lett. 82, 421 (2005)], this polarization reduces the exchange scattering rate. Consequently, a parallel magnetic field can enhance the critical temperature Tc when magnetic-field pair breaking is weak, as realized for ...
Added: October 2, 2026
Advances in colloidal anisotropic nanocrystals for high-efficiency light-emitting diodes
Zhukov A., Chen F., Zeng Y. et al., Nanoscale 2026 Vol. 18 No. 36 P. 19223–19253
Colloidal semiconductor nanocrystals have emerged as promising materials for next-generation light-emitting diodes (LEDs) owing to their solution processability, tunable emission wavelengths, narrow emission linewidths, and high photoluminescence quantum yields. Among them, anisotropic nanocrystals, including one-dimensional nanorods (NRs) and two-dimensional nanoplatelets (NPLs), offer additional opportunities for controlling transition dipole moment orientation and light out-coupling efficiency. These ...
Added: October 2, 2026
Improved measurement of Born cross sections for chi_bJ omega and chi_bJ (pi+ pi- pi0)non-omega (J = 0, 1, 2) at Belle and Belle II
Uglov T., Pakhlov P., Bodrov D. et al., Journal of High Energy Physics 2026 Vol. 04 Article 101
We study the processes chi_bJ omega and chi_bJ (pi+ pi- pi0)non-omega (J = 0, 1, 2) at center-of-mass energies sqrt(s) from 10.73 to 11.02 GeV using a 142.5 fb^-1 data sample collected with the Belle detector at the KEKB asymmetric-energy e+e- collider; and at sqrt(s) ~ 10.75 GeV using a 19.8 fb^-1 sample collected with ...
Added: October 2, 2026
Observation of e+e- -> eta Upsilon(2S) and search for e+e- -> eta Upsilon(1S), gamma X_b at sqrt(s) near 10.75 GeV
Uglov T., Pakhlov P., Bodrov D. et al., Physical Review Letters 2026 Vol. D No. 113 Article L051102
We present an analysis of the processes e+ e- -> eta Upsilon(1S), eta Upsilon(2S), and gamma X_b with X_b -> pi+ pi- chi_bJ, chi_bJ -> gamma Upsilon(1S) (J = 1, 2) reconstructed from gamma gamma pi+ pi- l+ l- (l = e, mu) final states in 19.6 fb^-1 of Belle II data collected at four ...
Added: October 2, 2026
First Search for B -> Xs nu nubar Decays
Bodrov D., Pakhlova G., Aushev Т. et al., Physical Review Letters 2026 Vol. 136 No. 23 Article 231801
We report the first search for the flavor-changing neutral-current decays B -> Xs nu nubar, where Xs is a hadronic system with strangeness equal to 1, in data collected with the Belle II detector at the SuperKEKB asymmetric-energy e+ e- collider. The data sample corresponds to an integrated luminosity of 365 fb^-1 collected at the ...
Added: October 2, 2026
Search for e+ e- -> gamma chi_bJ (J = 0, 1, 2) near sqrt(s) = 10.746 GeV at Belle II
Pakhlova G., Bodrov D., Aushev Т. et al., Physical Review Letters 2026 Vol. D No. 113 Article 052009
We search for the e+ e- -> gamma chi_bJ (J = 0, 1, 2) processes at center-of-mass energies sqrt(s) = 10.653, 10.701, 10.746, and 10.804 GeV. These data were collected with the Belle II detector at the SuperKEKB collider and correspond to 3.5, 1.6, 9.8, and 4.7 fb^-1 of integrated luminosity, respectively. We set upper ...
Added: October 2, 2026
Measurement of inclusive B -> Xu l nu partial branching fractions and |Vub| at Belle II
Bodrov D., Pakhlova G., Aushev Т. et al., Physical Review Letters 2026 Vol. D No. 113 Article 032004
A sample of 365 fb^-1 of e+ e- -> Upsilon(4S) -> B Bbar data collected by the Belle II experiment is used to measure the partial branching fractions of charmless semileptonic B meson decays and determine the magnitude of the Cabibbo-Kobayashi-Maskawa (CKM) matrix element V_ub. Events containing a signal electron or muon l and a ...
Added: October 2, 2026
Measurement of the CP asymmetry in D0 -> pi+ pi- pi0 decays at Belle II
Bodrov D., Pakhlova G., Aushev Т. et al., Physical Review Letters 2026 Vol. D No. 113 Article 052006
We measure the time- and phase-space-integrated CP asymmetry ACP in D0 -> pi+ pi- pi0 decays reconstructed in e+ e- -> c cbar events collected by the Belle II experiment from 2019 to 2022. This sample corresponds to an integrated luminosity of 428 fb^-1. We require D0 mesons to be produced in D*+ -> D0 ...
Added: October 2, 2026
Study of e+e- -> h+h- J/psi (h = pi, K, p) via initial-state radiation at Belle II
Pakhlov P., Pakhlova G., Bodrov D. et al., Physical Review Letters 2026 Vol. D No. 113 Article 112010
Using a data sample of 427.9 fb^-1 collected by the Belle II detector at or near the Upsilon(4S) and Upsilon(10753) resonances, the cross sections for e+ e- -> h+ h- J/psi (h = pi/K/p) at center-of-mass energies ranging from 3.8 GeV or the production threshold to 5.5/6.0/7.0 GeV have been measured via initial-state radiation. The ...
Added: October 2, 2026
Measurements of the mass difference m(B0) - m(B+) and the energy dependence of the cross-section ratio sigma(e+e- -> B0 Bbar0) / sigma(e+e- -> B+ B-) at Belle and Belle II
Bodrov D., Pakhlova G., Aushev Т. et al., Journal of High Energy Physics 2026 Vol. 05 Article 175
Using data samples collected by the Belle and Belle II experiments at the Upsilon(4S) resonance with integrated luminosities of 571 fb^-1 and 365 fb^-1, respectively, we measure the pseudoscalar B-meson mass difference to be m(B0) - m(B+) = (0.495 +/- 0.024 +/- 0.005) MeV/c^2. The results are based on a simultaneous fit to the variable ...
Added: October 2, 2026
Effect of the hydrogen bond donor nature on the extraction ability of a tributyl phosphate-based deep eutectic solvent
Мальцева В. Е., Ananyev I., Milevskii N. et al., Molecular Systems Design and Engineering 2026 Vol. 11 No. 7 P. 691–704
The use of hydrophobic deep eutectic solvents (DESs) as extractants for metal ion separation is largely due to the ease of their preparation and the possibility of modifying them depending on the composition of the metal mixture to be separated. However, the most common approach to DES modification involves the replacement of the extractant, while ...
Added: October 2, 2026
Search for CP violation in Xi_c+ -> Sigma+ h+ h- and Lambda_c+ -> p h+ h- at Belle II
Bodrov D., Pakhlova G., Abumusabh М., Physical Review Letters 2026 Vol. D No. 113 Article 032017
We report decay-rate CP asymmetries of the singly-Cabibbo-suppressed decays Xi_c+ -> Sigma+ h+ h- and Lambda_c+ -> p h+ h-, with h=K, pi, measured using 428 fb^-1 of e+ e- collisions collected by the Belle II experiment at the SuperKEKB collider. The results, ACP(Xi_c+ -> Sigma+ K+ K-) = (3.7 +/- 6.6 +/- 0.6)%, ACP(Xi_c+ ...
Added: October 2, 2026
Crystal Structure and 35Cl NQR Spectroscopy in Сhlorinated closo-Dodecaborate Clusters {[(Me2CO)Ag(μ-Me2CO)2Ag(Me2CO)][μ-B12Cl12]}n and {[DMFAg(μ-DMF)2AgDMF][μ-B12Cl12]}n
Мальцева В. Е., Ananyev I., Golubev A. V. et al., Russian Journal of Inorganic Chemistry 2026 Vol. 71 P. 724–736
Two voluminous polymer silver(I) salts of perchlorinated dodecoborate clusters, {[(Me2CO)Ag(μ-Me2CO)2Ag(Me2CO)][μ-B12Cl12]}n (1) and {[DMFAg(μ-DMF)2AgDMF][μ-B12Cl12]}n (2) were synthesized. The 35Cl nuclear quadrupole resonance (NQR) spectroscopy supplemented with the X-ray diffraction data was applied for identifying and analyzing noncovalent interactions Cl···X in these salts. Whereas in X-ray diffraction, noncovalent interactions are associated with the presence of the shortened ...
Added: October 2, 2026
High-Resolution X‑ray Diffraction of TeII-Centered Chalcogen Bonds: Direct Visualization of σ–Holes and Quantitative Bonding Analysis
Мальцева В. Е., Rozhkov A., Ananyev I. et al., Inorganic Chemistry 2026 Vol. 65 No. 22 P. 12484–12496
Despite the well-established importance of chalcogen bonding in crystal engineering and supramolecular chemistry, experimental charge density data for TeII-centered chalcogen bonds have remained entirely absent, leaving the electronic nature of these interactions uncharacterized at the level of directly measured electron density. Here, we report the first high-resolution X-ray diffraction (HRXRD) study of TeII-centered chalcogen bonds, ...
Added: October 2, 2026
Study of B+ -> mu+ nu_mu decays at Belle and Belle II
Pakhlov P., Pakhlova G., Bodrov D. et al., Physical Review Letters 2026 Vol. D No. 113 Article 112012
We report a measurement of the branching fraction for the leptonic decay B+ -> mu+ nu_mu. This work presents the first B+ -> mu+ nu_mu result using Belle II data, an updated Belle measurement that supersedes the previous result, and their combination, which yields the most precise search to date. The analysis is based on ...
Added: October 2, 2026
A quantum–analogue formalism for modeling supraliminal information processing
Lubashevsky I., Lubashevskiy V., Physica D: Nonlinear Phenomena 2026 Vol. 498 Article 135441
We develop a novel cloud-function formalism describing the dynamical relationship between sensory-information processing in large-scale brain networks (supraliminal processing) and the content of the mental representation of an observed object. The formalism combines elements of neural field theory for large-scale neural activity with the spatial characteristics of perceived objects and their embedding in the environment ...
Added: October 2, 2026
Search for the Decay B+ -> K+ tau+ tau- Using Data from the Belle and Belle II Experiments
Bodrov D., Pakhlov P., Pakhlova G. et al., Physical Review Letters 2026 Vol. 137 Article 051805
We report a search for the rare decay B+ -> K+ tau+ tau- using 1.2 x 10^9 Upsilon(4S) mesons produced near threshold in electron-positron collisions and collected by the Belle and Belle II experiments. We fully reconstruct the hadronic decay of one B meson produced in the Upsilon(4S) -> B+ B- decay, and search for ...
Added: October 1, 2026
Observation of the Radiative Decay D*_s0(2317)+ -> D*+_s gamma
Bodrov D., Aushev Т., Abumusabh М., Physical Review A: Atomic, Molecular, and Optical physics 2026 No. 136 Article 241901
We report the first observation of the radiative decay D*_s0(2317)+ -> D*+_s gamma with a statistical significance exceeding 10 standard deviations. The signal is observed in the continuum e+ e- -> c c-bar process, using combined data samples of 980.4 fb^-1 from Belle and 427.9 fb^-1 from Belle II, collected at the KEKB and SuperKEKB ...
Added: October 1, 2026
Effect of crack size and its position on cyclic deformation behavior of refractory highentropy alloy HfNbTiZr
Корзникова Е. А., Babicheva R. I., Davletbakov A. A. et al., JOURNAL OF MATERIALS SCIENCE: MATERIALS IN ENGINEERING 2026 Vol. 21 Article 84
The influence of crack position and its size on short-range ordering (SRO) and high-temperature cyclic deformation behavior of refractory high-entropy alloy (RHEA) HfNbTiZr using bicrystal models has been investigated by combined Monte-Carlo (MC) and molecular dynamics (MD) simulations. It was revealed that the SRO process is affected not only by the crack size, namely the ...
Added: September 24, 2026
ChronoCast: A time-series paradigm for molecular dynamics simulation using equivariant graph neural networks
Кузькин В. А., Кривцов А. М., Wang Y. et al., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2026 Vol. 113 Article 65305
We propose a time-series paradigm named ChronoCast for molecular dynamics simulation using an advanced autoregressive Equivariant Graph Neural Network, which reformulates the conventionally time-consuming integration process into a forecasting task. This reformulation in turn offers a promising solution to overcome the challenge of tremendous computational cost for studying complex physical problems based on traditional algorithms. ...
Added: September 24, 2026
КВАНТОВО-ХИМИЧЕСКОЕ МОДЕЛИРОВАНИЕ МЕХАНИЗМА ЭКСТРАКЦИИ Fe(III) ИЗ СОЛЯНОКИСЛОГО ВОДНОГО РАСТВОРА ЭВТЕКТИЧЕСКИМИ РАСТВОРИТЕЛЯМИ НА ОСНОВЕ 1-ОКТАНОЛА
Мальцева В. Е., Милевская А. В., Милевский Н. А. et al., Теоретические основы химической технологии 2025 Т. 59 № 3 С. 13–22
Проведено квантово-химическое моделирование механизма экстракции Fe(III) из солянокислого раствора с использованием гидрофобных эвтектических растворителей на основе 1-октанола. Установлено, что путь реакции существенно различается в зависимости от того, является ли инертный компонент донором или акцептором водородной связи в димере с октанолом. На основе оценки прочности водородных связей показано, что более слабое взаимодействие между компонентами упрощает протекание ...
Added: May 13, 2026
  • About
  • About
  • Key Figures & Facts
  • Sustainability at HSE University
  • Faculties & Departments
  • International Partnerships
  • Faculty & Staff
  • HSE Buildings
  • HSE University for Persons with Disabilities
  • Public Enquiries
  • Studies
  • Admissions
  • Programme Catalogue
  • Undergraduate
  • Graduate
  • Exchange Programmes
  • Summer University
  • Summer Schools
  • Semester in Moscow
  • Business Internship
  • Research
  • International Laboratories
  • Research Centres
  • Research Projects
  • Monitoring Studies
  • Conferences & Seminars
  • Academic Jobs
  • Yasin (April) International Academic Conference on Economic and Social Development
  • Media & Resources
  • Publications by staff
  • HSE Journals
  • Publishing House
  • iq.hse.ru: commentary by HSE experts
  • Library
  • Economic & Social Data Archive
  • Video
  • HSE Repository of Socio-Economic Information
  • HSE1993–2026
  • Contacts
  • Copyright
  • Privacy Policy
  • Site Map
Edit