• A
  • A
  • A
  • АБВ
  • АБВ
  • АБВ
  • A
  • A
  • A
  • A
  • A
Обычная версия сайта
  • RU
  • EN
  • HSE University
  • Publications
  • Articles
  • The self-assembly of water reverse micelles with imidazolium ionic liquids in supercritical carbon dioxide: A molecular dynamics simulation study
  • 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
September 17, 2026
'I Wish That People Would Place Greater Trust in Science'
When Tatiana Eremicheva chose Fundamental and Computational Linguistics as her field of study, she thought it would be about learning languages. Instead, she discovered it was about helping people. In this interview for the HSE Young Scientists project, she discusses science as a way of understanding the world, billiards as a team-building activity, and why learning to read is not always as easy as it seems.
September 15, 2026
Immunity to Chaos: How Personal Resources Help Us Cope with the Challenges of a Turbulent World
International conflicts, crises and digital overload—the modern world puts our minds to the test every day. Traditional psychology often focuses on the consequences: anxiety, depression, and psychosomatic disorders. But what if we looked at the problem differently—through the lens of the resources that prevent us from breaking down? Psychological immunity is precisely this set of resources. Alena Zolotareva and her group, Psychological Immunity as a Resource for Positive Functioning, are developing an integrative model of this phenomenon, adapting diagnostic tools and preparing for large-scale empirical research. Why do psychologists need to collaborate with medical professionals, and how could their research transform preventive care in clinics and corporations?
September 11, 2026
How to Assess Students Knowledge in the Age of AI
A researcher at HSE University has proposed a flowchart to help lecturers decide how to assess students who use artificial intelligence. It shows where the use of AI should be restricted and where it can be incorporated into the learning process. The article has been published in IT Professional.

 

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

?

The self-assembly of water reverse micelles with imidazolium ionic liquids in supercritical carbon dioxide: A molecular dynamics simulation study

Colloids and Surfaces A: Physicochemical and Engineering Aspects. 2024. Vol. 695. Article 134209.
Darya L. Gurina, Yury A. Budkov

Molecular dynamics (MD) simulations were employed to investigate the self-assembly of water reverse micelles
(RMs) with imidazolium ionic liquids (ILs) stabilized by dodecyl polyoxyethylene (3) polyoxypropylene (6) ether
(LS-36) in supercritical carbon dioxide (scCO2) at 308 K and 20 MPa. The study explored the impact of various
factors, including the IL concentration, the alkyl chain length of the imidazolium cations (1-ethyl-3-methylimidazolium
[EMIM]+, 1-octyl-3-methylimidazolium [OMIM]+), and the anion type (bis(trifluoromethylsulfonyl)
imide [NTf2]-, tetrafluoroborate [BF4]-, acetate [ACE]-) on the solubilization of ILs by
water reverse micelles. The findings revealed that water, ILs, and the surfactant formed spherical RMs in the fluid
phase, with varying structures depending on the hydrophobicity of the IL. The presence of ILs was found to
expedite the self-assembly process and increase the number of assembled surfactants. Higher IL concentrations
resulted in greater water content in the polar core of the RMs and reduced water solubility in scCO2. The
intermolecular interactions occurring between components of the systems as well as dynamical properties are
discussed in terms of radial distribution functions, density distribution, hydrogen bond number and lifetime,
number of contacts, and self-diffusion coefficients.

Research target: Chemistry Physics Nanotechnologies
Language: English
Full text
DOI
Text on another site
Keywords: мицеллысверхкритические флюидыИонные жидкостиSupercritical fluidsклассическая молекулярная динамикаRoom temperature ionic liquidsReversed micellesclassical molecular dynamics
Publication based on the results of:
Computer modeling and machine learning of actual problems of physics (2024)
Similar publications
Complexes (TBA+){(TMI-NPS)2·LnIIII4}− (Ln = Dy, Tb) with two axial photochromic spiropyran ligands: photoswitching and zero-field SIM behaviour with a high magnetization blocking barrier for the Dy complex
Osipov N., Faraonov M., Kuzmin A. V. et al., Inorganic Chemistry Frontiers 2025 Vol. 12 No. 5 P. 2092–2102
Two photochromic spiropyran molecules (1,3,3-trimethylindolino-β-naphthopyrylospiran, TMI-NPS) react in the open form with LnIII iodides (Ln = Dy, Tb) to form in the presence of TBAI crystalline (TBA+){(TMI-NPS)2·LnIIII4}−·0.5C6H4Cl2 (1 and 2, respectively). Two TMI-NPS ligands are coordinated to lanthanides (Ln) by oxygen atoms at the axial position, and four iodide anions located at the equatorial position ...
Added: September 14, 2026
Macrocycle- and metal-centered reduction of cobalt trithiadodecaazahexaphyrin (Hhp). Metal-to-ligand charge transfer in {(Co(I)2Co(II)O){Hhp(•4-))}(2-)
Nazarov D., Kuzmin A. V., Islyaikin M. et al., New Journal of Chemistry 2025 Vol. 49 No. 5 P. 1631–1639
Reduction of free-base trithiadodecaazahexaphyrin, H3Hhp, by potassium graphite in the presence of cobalt(II) acetylacetonate and cryptand[2.2.2] produces {Cryptand[2.2.2](K+)}2{(CoI2CoIIO)2+(Hhp˙4−)}2−·2C6H4Cl2 (1). Co atoms in Co3O have square-planar geometry with short Co–N and Co–O bonds of 1.852–1.898(3) Å length. A nearly planar shape of Hhp macrocycles in 1 with equal Nmeso–C bonds indicates the aromatic character of Hhp˙4−. ...
Added: September 14, 2026
Coordination complexes of iron(II) phthalocyanine with cationic, anionic and neutral ligands
Romanenko N., Faraonov M., Kuzmin A. V. et al., Journal of Porphyrins and Phthalocyanines 2024 Vol. 28 No. 09n10 P. A–k
A series of coordination complexes of iron(II) phthalocyanine (FeIIPc) with anionic, cationic and neutral ligands has been obtained in crystalline form. The salt of FeIIPc with MDABCO[Formula: see text] cations (MDABCO[Formula: see text][FeI(Pc[Formula: see text]][Formula: see text]⋅(I[Formula: see text]⋅2TPC⋅2C6H4Cl2 (1) contains FeIIPc reduced to [FeI(Pc[Formula: see text]][Formula: see text], and the FeI ion coordinates two ...
Added: September 14, 2026
Binuclear Coordination Assemblies of Metal Tetraphenylporphyrins (M = Mn, Fe, and In) with Anionic Thioindigo Bridges as Promising Magnetic Systems with Tunable Properties
Nazarov D., Faraonov M., Nations S. et al., Inorganic Chemistry 2024 Vol. 63 No. 48 P. 22677–22687
A series of hybrids comprising two metal (Mn, Fe, and In) tetraphenylporphyrins axially substituted with anionic bidentate trans-thioindigo ligands (TI) were obtained. Substitution of the axial chloride anion by an oxygen atom of the dye forms short M–O bonds. Crystalline binuclear assemblies (TI•–)·{[MnIITPP]0·[MnIIITPP]+}·xC6H4Cl2 (x = 2 for 1 or 1 for 2) and (TI2–){[MIIITPP]+}2·xC6H4Cl2 (M ...
Added: September 14, 2026
Effect of nuclearity and reduction state of the central ligand on magnetic properties of hexaazatrinaphthylene-based cobalt(ii) and iron(ii) complexes: from extremely weak to record-breaking antiferromagnetic exchange interaction
Mikhailenko M., Ivanov V. V., Faraonov M. et al., Inorganic Chemistry Frontiers 2024 Vol. 11 No. 21 P. 7563–7575
A series of hexaazatrinaphthylene (HATNA) and hexaazatrianthracene (HATA) complexes with high-spin four-coordinate cobalt(II) (S = 3/2) and iron(II) (S = 2) ions were synthesized. These compounds vary in charge of the central hexaazatriphenylene (HAT) ligand (L) and the number of coordinated metal atoms. The occupancy of the three coordinating sites on the HAT ligands greatly ...
Added: September 14, 2026
Single-Ion Magnetism of the [DyIII(hfac)4]− Anions in the Crystalline Semiconductor {TSeT1.5}●+[DyIII(hfac)4]− Containing Weakly Dimerized Stacks of Tetraselenatetracene
Flakina A. M., Nazarov D., Faraonov M. et al., International Journal of Molecular Sciences 2024 Vol. 25 No. 15 Article 8068
The oxidation of tetraselenatetracene (TSeT) by tetracyanoquinodimethane in the presence of dysprosium(III) tris(hexafluoroacetylacetonate), DyIII(hfac)3, produces black crystals of {TSeT1.5}●+[DyIII(hfac)4]− (1) salt, which combines conducting and magnetic sublattices. It contains one-dimensional stacks composed of partially oxidized TSeT molecules (formal averaged charge is +2/3). Dimers and monomers can be outlined within these stacks with charge and spin ...
Added: September 14, 2026
Coordination vs. oxidative rearrangement of photochromic spiropyrans upon reacting with FeIIICl3 and FeIIIBr3
Osipov N., Faraonov M., Kuzmin A. V. et al., New Journal of Chemistry 2024 Vol. 48 No. 30 P. 13526–13537
Photochromic 1,3,3-trimethylindolino-β-naphthopyrylospiran (TMI–NPS) and 1,3,3-trimethylindolinonaphthospirooxazine (TMI–NSO) spiropyrans transform into the open merocyanine (MC) form, which exhibits a red-violet color upon reacting with one equivalent of anhydrous FeIIICl3 or FeIIIBr3 in o-dichlorobenzene. Slow mixing with n-hexane precipitates black crystals of the coordination complexes: (TMI–NPS)·FeIIICl3 (1), (TMI–NPS)·FeIIIBr3·2C6H4Cl2 (2) and (TMI–NSO)·FeX3·0.5C6H4Cl2 (where X = Cl for 3 and ...
Added: September 14, 2026
Expanded Porphyrin exhibiting offcentered out-of-plane coordination to Dysprosium
Nazarov D., Labella J., Kuzmin A. V. et al., CCS CHEMISTRY 2024 Vol. 6 No. 7 P. 1731–1738
The complexation of high-spin lanthanides to porphyrinoids is a powerful strategy for the development of advanced molecular magnets. In this context, the use of expanded porphyrinoids remains elusive since their coordination chemistry is challenging to control. Herein, taking inspiration from on-surface chemistry, we explored the coordination of Dy3+ to a six-membered porphyrinoid, namely, the hemihexaphyrazine ...
Added: September 14, 2026
Perchlorinated vanadyl tetrapyrazinoporphyrazine: spectral, redox and magnetic properties
Finogenov D. N., Faraonov M., Kopylova A. et al., New Journal of Chemistry 2024 Vol. 48 No. 22 P. 10067–10073
Perchlorinated vanadyl tetrapyrazinoporphyrazine and its reduced form obtained by reduction by potassium graphite in the presence of cryptand in o-dichlorobenzene have been synthetized. The reaction leads to the formation of a crystalline anionic salt cryptand(K+)2[(TPyzPzCl84−)VIVO]2− (1), where reduction is ring-centered and results in [TPyzPzCl84−] tetraanions. This causes a difference between shorter and longer bond lengths ...
Added: September 14, 2026
Monomers and dimers of fullerenes in the radical anion salts with dyes, (astrophloxine+)2(C60˙−)2 and (astrophloxine+)2(C70−)2: suppression of the C60˙− dimerization by π-stacking
Sobov P. A., Faraonov M., Khasanov S. et al., New Journal of Chemistry 2024 Vol. 48 No. 22 P. 10002–10009
Radical anion salts of fullerenes have been obtained through the reaction of Cs·C60 and Cs·C70 with cationic dye (astrophloxine+)(I−) yielding crystalline salts (astrophloxine+)2(C60˙−)2·C6H4Cl2·C6H14 (1) and (astrophloxine+)2(C70−)2 (2). Salt 1 contains C60˙− radical anions arranged in 3D packing among which pairs of types I and II can be outlined. Strong antiferromagnetic coupling of spins is observed ...
Added: September 14, 2026
Coordination complexes of reduced organic dye isoviolanthrone with transition metals and lanthanides [Mn(II), Dy(III), Gd(III), Nd(III)]
Romanenko N., Faraonov M., Khasanov S. et al., Polyhedron 2024 Vol. 253 Article 116930
The reduction of a vat dye isoviolanthrone to the dianion state in the presence of metal-containing compounds yields binuclear coordination complexes. Two manganese(II) acetylacetonate units coordinate to isoviolanthrone2− (L) in {(K+)cryptand}2{[MnII(acac)2]2⋅L}2– (1) with an average Mn–O bond length of 2.022(2) Å. Dysprosium(III)- or gadolinium(III)-2,2,6,6-tetramethyl-3,5-heptanedionate (TMHD) units form {(K+)cryptand}2{[MIII(TMHD)3]2⋅L}2− (M = DyIII for 2 and GdIII ...
Added: September 14, 2026
Bis(ethylenedithio)tetrathiafulvalene and dibenzotetrathiafulvalene salts with dicyanoiron(III) phthalocyanine anions
Flakina A. M., Torunova S. A., Faraonov M. et al., Inorganica Chimica Acta 2024 Vol. 563 Article 121933
Electrooxidation of bis(ethylenedithio)tetrathiafulvelene (BEDT-TTF) and dibenzotetrathiafulvelene (DB-TTF) in the presence of dicyanoiron(II) phthalocyanine dianions in form of the {Cryptand(K+)}2{FeII(CN)2Pc}2− salt has been studied in o-dichlorobenzene and acetonitrile solutions (where Cryptand is cryptand[2.2.2]). Initially iron(II) is oxidized to iron(III) and after that tetrathiafulvelenes are oxidized forming crystalline salts (BEDT-TTF•+){FeIII(CN)2Pc}−⋅C6H4Cl2 (1) and (DB-TTF•+){FeIII(CN)2Pc}−⋅C6H4Cl2 (2). Both salts contain ...
Added: September 14, 2026
Tuning the magnetic coupling between manganese porphyrins in the 2MnIITPP⋅L assemblies, where L is 6,13-pentacenequinone, isoviolanthrone2− and {MnII(triazole−)2Pc}2−. Key role of a linker (L) in magnetic exchange
Nazarov D., Faraonov M., Kuzmin A. V. et al., Dyes and Pigments 2024 Vol. 223 P. 111926
Coordination architectures involving high-spin S = 5/2 manganese (II) tetraphenylporphyrins (MnIITPP) and a series of π-conjugated linkers have been obtained. Different molecules (isoviolanthrone, 6,13-pentacenequinone, 1,2,4-triazole anions coordinated to manganese (II) phthalocyanine [(MnII(triazole−)2Pc)]2−) in either dianion or neutral states were used as linkers in these architectures. Complexes [cryptand(K+)]2⋅[(isoviolanthrone2−)⋅{MnIITPP}2]2−⋅5C6H4Cl2 (1) and [(6,13-pentacenequinone0)⋅{MnIITPP}2]0⋅2C6H4Cl2 (2) are formed as a ...
Added: September 14, 2026
Slow magnetic relaxation in a complex of photochromic spiropyran in merocyanine form and cobalt(II) hexafluoroacetylacetonate
Osipov N. G., Faraonov M., Yakushev I. et al., Dalton Transactions 2024
The interaction between photochromic 8-methoxy-1′,3′,3′-trimethyl-6-nitro-spiro[chromene-2,2′-indole] (MNSP) and cobalt(II) hexafluoroacetylacetonate yields a deep red-violet solution due to the coordination-induced transition of MNSP from a colorless closed state to a colored open merocyanine (MC) form. The resulting complex {CoII(hfac)2·MNSP} (1) is obtained as crystals, and its structure at 250 K shows the coordination of two oxygen atoms ...
Added: September 14, 2026
2,2-Diaryl-1,3,2-dioxaborines based on curcumin: synthesis, photophysical properties and preliminary biological studies
Nazarov Alexey A., Dudarova N., Zhidkova O. et al., Journal of Photochemistry and Photobiology A: Chemistry 2026 Vol. 483 Article 117654
Сyclocondensation of phenyl, ortho-bromophenyl, para-phenylphenyl, para-methoxycarbonylphenyl, para-tolyl and para-methoxyphenyl boronic acid with curcumin in the presence of K3PO4 upon refluxing in 1,4-dioxane for 24 h leads to the formation of curcumin-based 2,2-diaryl-1,3,2-dioxaborines in good yields. The absorption-emission spectra of the synthesized fluorescent conjugates and 1,3,2-dioxaborine with para-biphenyl boronic substituent demonstrated the highest quantum yield. Among the compounds studied, conjugate curcumin with para-methoxycarbonylphenyl boronic substituent ...
Added: September 9, 2026
Degree-based topological co-indices for QSPR modelling of benzenoid hydrocarbons: a comparative computational study
Chemical Papers 2026
Benzenoid hydrocarbons are structurally regular aromatic compounds, which makes them well suited for quantitative structure–property relationship (QSPR) studies. This study presents a QSPR analysis of nineteen benzenoid hydrocarbon species using degree-based topological co-indices. We developed a Python program to compute eleven degree-based topological co-indices from molecular graphs and evaluated their ability to explain variations in ...
Added: September 8, 2026
Bridging experiment and molecular dynamics: Mefenamic acid confinement in nanocrystalline cellulose aerogels under scCO2 conditions
Gurina D., Fashchevsky K. A., Oparin R. D. et al., Surfaces and Interfaces 2026 Vol. 98 Article 110545
In this work, we combine experimental characterization and molecular dynamics (MD) simulations to elucidate the molecular mechanisms governing the impregnation of mefenamic acid (MFA) into nanocrystalline cellulose (NCC) aerogels. NCC aerogels were impregnated with MFA in scCO2, and low-temperature nitrogen adsorption revealed a concentration-dependent decrease in surface area, pore volume, and pore size, with an ...
Added: September 8, 2026
Configuration-dependent edge and corner superconductivity in 𝑠-wave kagome superconductors
Huang D., Chen Y., Luo X. et al., Chinese Journal of Physics 2026 Vol. 103 P. 1803–1814
Using self-consistent Bogoliubov-de Gennes calculations for kagome flakes framed by armchair and flat edges, we observe a configuration-dependent spatial inhomogeneity of an 𝑠-wave superconducting condensate. Specifically, at half-filling, the local pair potential is significantly enhanced by up to 77.8% at edge centers and up to 148.9% at corners, subsequently boosting their local critical temperatures by up to 13.5% and ...
Added: September 7, 2026
Interband effects in the intertype regime of dirty two-band superconductors
Marychev P., Shanenko A., Physical Review B: Condensed Matter and Materials Physics 2026 Vol. 114 No. 7 Article 074509
We investigate the effect of weak interband impurity scattering on the intertype (IT) domain between type-I and type-II superconductivity in diffusive two-band superconductors. Our results show that the significant broadening of the IT domain with increasing band diffusivity ratio, previously established in the absence of interband scattering, persists under weak interband scattering. However, depending on ...
Added: September 7, 2026
Modeling cosolvent effects on solubility in supercritical CO2 using data-driven approaches
Makarov D. M., Kalikin N., Gurikov P. et al., Journal of Supercritical Fluids 2026 Vol. 235 Article 106979
Supercritical CO2 (scCO2 ) is an environmentally friendly solvent, but its low polarity limits the solubility of polar compounds. Cosolvents are commonly used to enhance solvation capability, yet comprehensive datadriven studies are scarce. We compiled the largest dataset to date — 4401 experimental solubility records with 22 cosolvents for 93 nonionic solutes, plus 4855 records ...
Added: April 19, 2026
From solvation to sorption: a comprehensive molecular dynamics study of mefenamic acid conformer behavior in pure scCO2 and scCO2/cellobiose systems
Gurina D., Fashchevsky K. A., Budkov Y. et al., Journal of Molecular Liquids 2026 Vol. 448 Article 129401
Classical and ab initio molecular dynamics (MD) simulations were employed to investigate the solvation and sorption behavior of mefenamic acid (MFA) molecules in supercritical CO2 (scCO2) and scCO2/cellobiose systems. Using classical MD with alchemical transformation, the Gibbs free energy of solvation (ΔGsolv) for four stable MFA conformers in scCO2 was calculated along the isochores ρ = 1.1ρc and ρ = 1.69ρc over a temperature range ...
Added: February 25, 2026
Molecular-scale origin of extreme disjoining pressure in water confined in carbon and silica nanopores
Ekaterina G. Odintsova, Darya L. Gurina, Yury A. Budkov, Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 736 Article 139693
The behavior of water under nanoscale confinement is crucial for numerous technologies; yet predicting its properties remains challenging due to the complex interplay of pore geometry and surface chemistry. While the influence of general hydrophilicity is recognized, the specific role of the flexibility of surface functional groups - a key molecular-scale feature - has remained underexplored. To address ...
Added: January 24, 2026
How water reverse micelles solubilize polyphenols: An all-atom simulation perspective
Gurina D., Budkov Y., Colloids and Surfaces A: Physicochemical and Engineering Aspects 2026 Vol. 733 Article 139276
Molecular dynamics (MD) simulations were employed to investigate the solubilization of gallic acid (GA) and quercetin (QCTN) in water reverse micelles (RMs) stabilized by sodium bis(2-ethylhexyl) sulfosuccinate (AOT) in isooctane, carbon tetrachloride (CCl4), and supercritical carbon dioxide (scCO2). The results revealed distinct solvent-dependent RM morphologies: ellipsoidal and near-spherical in isooctane, near-spherical in CCl4, and elongated, ...
Added: December 17, 2025
The role of surface material properties on the behavior of ionic liquids in nanoconfinement: A critical review and perspective of theory and simulations
Nesterova I., Kondratyuk N., Budkov Y. et al., Advances in Colloid and Interface Science 2025 Vol. 346 Article 103623
Room temperature ionic liquids show great promise as electrolytes in various technological applications, such as energy storage or electrotunable lubrication. These applications are particularly intriguing due to the specific behavior of ionic liquids in nanoconfinement. While previous research has been focused on optimizing the required characteristics through the selection of electrolyte properties, the contribution of ...
Added: September 2, 2025
  • 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