Zobrazeno 1 - 10 of 19 pro vyhledávání: '"Stanislav G. Falkovich"'
1
Computer simulation of asphaltenes
Autor: Artyom D. Glova, Victor M. Nazarychev, Sergey Antonov, Stanislav G. Falkovich, Alexey V. Lyulin, Piedad Gañán, Jose Maria Kenny, Viktor A. Ivanov, Sergey V. Lyulin, Sergey V. Larin
Publikováno v: Petroleum Chemistry, 58(12), 983-1004. Maik Nauka-Interperiodica Publishing
The review describes theoretical approaches based on computer simulations at various levels of details (from quantum chemical calculations to atomistic and coarse-grained models) to study asphaltenes and systems containing asphaltenes. The used metho
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b57d161e44ab920a20d75cb93faa2d2
https://doi.org/10.1134/S0965544118120149
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2
Scale-dependent miscibility of polylactide and polyhydroxybutyrate
Autor: Daniil I. Dmitrienko, Mikko Karttunen, Alexey V. Lyulin, Stanislav G. Falkovich, Artyom D. Glova, Sergey V. Lyulin, Victor M. Nazarychev, Sergey V. Larin
Publikováno v: Macromolecules, 51(2), 552-563. American Chemical Society
Miscibility of polylactide (PLA) and polyhydroxybutyrate (PHB) is studied by the microsecond atomistic molecular dynamics (MD) simulations for the first time. The model and the simulation protocol were confirmed through comparison of the glass transi
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::93334b3a898013a782b0473e6a3d7dd1
http://www.scopus.com/inward/record.url?scp=85041083110&partnerID=8YFLogxK
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4
Molecular dynamics simulation of poly(3-hexylthiophene) helical structure in vacuo and in amorphous polymer surrounding
Autor: Stanislav G. Falkovich, PA Peter Bobbert, Sergey V. Larin, Natalia I. Borzdun, Alexey V. Lyulin, Victor M. Nazarychev, Alexander V. Yakimansky, Sergey V. Lyulin, Igor V. Volgin, Vikas Negi
Publikováno v: Journal of Polymer Science, Part B: Polymer Physics, 54(23), 2448-2456. Wiley
The stability of poly(3-hexylthiophene) (P3HT) helical structure has been investigated in vacuo and in amorphous polymer surrounding via molecular dynamics-based simulations at temperatures below and above the P3HT melting point. The results show tha
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::750f32d803ea75eb0158ba63728eaae0
https://doi.org/10.1002/polb.24236
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6
Mechanical Properties of a Polymer at the Interface Structurally Ordered by Graphene
Autor: Sergey V. Lyulin, Stanislav G. Falkovich, Jose Maria Kenny, Victor M. Nazarychev, Sergey V. Larin
Publikováno v: The Journal of Physical Chemistry C. 120:6771-6777
In this study, for the first time, molecular dynamics simulations helped identifying the substantial mechanical properties changes of a crystallizable polyimide related to the ordering of the polymer chains along the graphene surface. It is demonstra
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::43a91f0b1ad6b2fb9af8c17cc7da4ee6
https://doi.org/10.1021/acs.jpcc.5b11028
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7
Molecular dynamics simulation of spin–lattice NMR relaxation in poly-l-lysine dendrimers: manifestation of the semiflexibility effect
Autor: Stanislav G. Falkovich, Vladimir V. Matveev, Anatolii A. Darinskii, Igor M. Neelov, Petri Ingman, Erkki Lähderanta, Denis A. Markelov, Maxim Yu. Ilyash
Publikováno v: Physical Chemistry Chemical Physics. 17:3214-3226
NMR relaxation experiments are widely used to investigate the local orientation mobility in dendrimers. In particular, the NMR method allows one to measure the spin-lattice relaxation rate, 1/T1, which is connected with the orientational autocorrelat
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::12a8c02110926004a45b840e239edd48
https://doi.org/10.1039/c4cp04825c
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8
Computer simulation of the heat-resistant polyimides ULTEM™ and EXTEM™ with the use of GROMOS53a6 and AMBER99 force fields
Autor: Sergey V. Lyulin, Igor V. Volgin, Stanislav G. Falkovich, Alexey V. Lyulin, Andrey A. Gurtovenko, Sergey V. Larin, Victor M. Nazarychev
Publikováno v: Polymer Science Series A. 56:558-567
An atomistic computer simulation was performed for the polyimides ULTEM™ and EXTEM™ via the molecular-dynamics method with the use of Gromos53a6 and Amber99 force fields. For parameterization of electrostatic interactions, the partial atomic char
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::030011adae4a7e5ac852bec42d4d7ff5
https://doi.org/10.1134/s0965545x14040063
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9
Molecular-dynamics simulation of polyimide matrix pre-crystallization near the surface of a single-walled carbon nanotube
Autor: Stanislav G. Falkovich, Sergey V. Larin, Alexey V. Lyulin, Andrey A. Gurtovenko, Sergey V. Lyulin, Victor M. Nazarychev
Publikováno v: RSC Advances, 4(2), 830-844. Royal Society of Chemistry
Polyimide-based composite materials with a single-walled carbon nanotube as filler were studied by means of extensive fully-atomistic molecular-dynamics simulations. Polyimides (PI) were considered based on 1,3-bis-(3',4-dicarboxyphenoxy)-benzene (di
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::81aad9c6bfc2a78eee05e35f1f615599
https://doi.org/10.1039/c3ra45010d
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10
Mathematical simulation of lysine dendrimers: Temperature dependences
Autor: M. Yu. Ilyash, Stanislav G. Falkovich, Denis A. Markelov, A. A. Darinskii, Igor M. Neelov, Boris M. Okrugin
Publikováno v: Polymer Science Series C. 55:154-161
The mathematical simulation of second- and fourth-generation lysine dendrimers is performed via the molecular-dynamics method. Temperature dependences of primary structural characteristics are obtained. It is shown that the sizes and atomic distribut
Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_________::02d21f10b2c41ea063636f30730b5a56
https://doi.org/10.1134/s1811238213050032
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