{"id":16295,"date":"2021-06-18T15:02:50","date_gmt":"2021-06-18T10:02:50","guid":{"rendered":"http:\/\/ihte.ru\/?page_id=16295"},"modified":"2026-09-02T14:34:08","modified_gmt":"2026-09-02T09:34:08","slug":"watercluster-molecular-dynamics-simulations-group","status":"publish","type":"page","link":"https:\/\/ihte.ru\/?page_id=16295","title":{"rendered":"Computer simulation group"},"content":{"rendered":"<p style=\"text-align: justify;\"><b>Members of the group:\u00a0<a href=\"http:\/\/watercluster.ucoz.ru\/\">http:\/\/watercluster.ucoz.ru\/<\/a><\/b><\/p>\n<p style=\"text-align: justify;\"><b><img loading=\"lazy\" decoding=\"async\" class=\"wp-image-16296 alignright\" src=\"http:\/\/ihte.ru\/uploads\/watercluster-group-300x178.png\" alt=\"watercluster group\" width=\"294\" height=\"174\" srcset=\"https:\/\/ihte.ru\/uploads\/watercluster-group-300x178.png 300w, https:\/\/ihte.ru\/uploads\/watercluster-group.png 340w\" sizes=\"auto, (max-width: 294px) 100vw, 294px\" \/>Galashev Alexander Yevgenyevich,\u00a0<\/b>Professor \u2013 the head of the scientific group.<\/p>\n<p>Scopus ID\u00a0<span class=\"text-nexus-san\">3<a href=\"https:\/\/www.scopus.com\/authid\/detail.uri?authorId=35615548300\">5615548300<\/a><\/span><\/p>\n<p style=\"text-align: justify;\"><em>Nekrasov Kirill Aleksandrovich<\/em>,\u00a0PhD in Physics, senior researcher<\/p>\n<p>Scopus ID\u00a0<a href=\"https:\/\/www.scopus.com\/authid\/detail.uri?authorId=6603065891\"><span class=\"text-nexus-san\">6603065891<\/span><\/a><\/p>\n<p style=\"text-align: justify;\"><i>Rakhmanova Oksana Rashitovna<\/i>, PhD in Physics, researcher<\/p>\n<p>Scopus ID\u00a0<a href=\"https:\/\/www.scopus.com\/authid\/detail.uri?authorId=8619676200\"><span class=\"text-nexus-san\">8619676200<\/span><\/a><\/p>\n<p style=\"text-align: justify;\"><i>Ivanichkina Ksenija Andreevna<\/i>, PhD student,\u00a0junior\u00a0researcher<\/p>\n<p>Scopus ID\u00a0<a href=\"https:\/\/www.scopus.com\/authid\/detail.uri?authorId=57194538641\"><span class=\"text-nexus-san\">57194538641<\/span><\/a><\/p>\n<p style=\"text-align: justify;\"><i>Vorobjev Alekseyi Stanislavovich<\/i>, PhD student,\u00a0junior\u00a0researcher<\/p>\n<p style=\"text-align: justify;\">\u00a0Scopus ID\u00a0<a href=\"https:\/\/www.scopus.com\/authid\/detail.uri?authorId=57194536355\"><span class=\"text-nexus-san\">57194536355<\/span><\/a><\/p>\n<p><strong><a href=\"http:\/\/ihte.ru\/?page_id=16585\">Published papers<\/a><\/strong><\/p>\n<p><strong><a href=\"http:\/\/ihte.ru\/?page_id=16590\">Monographs<\/a><\/strong><\/p>\n<p style=\"text-align: justify;\"><b>Our scientific projects:<\/b><\/p>\n<p style=\"text-align: justify;\"><b>\u00a0 \u00a0The first project<\/b>\u00a0is &#171;Fundamentals of electrochemical synthesis of new silicon-based electrode materials&#187; (RSF Project \u2116 16-13-00061).<\/p>\n<p style=\"text-align: justify;\">Comprehensive study of silicene films by classical molecular dynamics and DFT.<\/p>\n<p style=\"text-align: justify;\"><b>The main results:<\/b><\/p>\n<p>1.\u00a0 Properties of the silicene film on substrates (C, Al, Cu, Ni, Ag) was studied.<\/p>\n<p style=\"text-align: justify;\">\u00a02.\u00a0 The lithium ion transit through silicene channel was studied.<\/p>\n<p style=\"text-align: justify;\">\u00a03.\u00a0 The intercalation and deintercalation of lithium into the silicene channel was studied.<\/p>\n<p style=\"text-align: justify;\">\u00a04.\u00a0 Currently, modeling of changes in the properties of silicene after transmutation nuclear doping is being carried out.<\/p>\n<p style=\"text-align: justify;\"><b>\u00a0 \u00a0 \u00a0 \u00a0 The second project<\/b>\u00a0is &#171;Proryv&#187; (http:\/\/proryv2020.ru\/).<\/p>\n<p style=\"text-align: justify;\"><strong>The main areas of research:<\/strong><\/p>\n<p style=\"text-align: justify;\">\u00a01.\u00a0 Investigation of the process of reduction of uranium dioxide to metallic uranium using classical molecular dynamics and DFT modeling.<\/p>\n<p style=\"text-align: justify;\">\u00a02.\u00a0 Selection of the optimal design of the electrolyzer for reprocessing spent nuclear fuel using model calculations in Comsol and Ansis packages.<\/p>\n<p style=\"text-align: justify;\">\u00a0\u00a0\u00a0\u00a0\u00a0<b>\u00a0 \u00a0 \u00a0The third project<\/b>\u00a0is &#171;Stability and electronic properties of new materials based on two-dimensional structures: MoS<sub>2<\/sub>, SnS<sub>2<\/sub>, phosphorus&#187; (\u2116 18\u201310\u20133\u201331).<\/p>\n<p style=\"text-align: justify;\"><strong>The aim<\/strong>\u00a0of this work is to study the structural changes and changes in the electronic properties of the MoS<sub>2<\/sub>, SnS<sub>2<\/sub>\u00a0and phosphorus layers on various configurations of carbon substrates, as well as the stability of these films in the temperature range from 250 K to 550 K using both classical and ab initio molecular dynamics methods.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Members of the group:\u00a0http:\/\/watercluster.ucoz.ru\/ Galashev Alexander Yevgenyevich,\u00a0Professor \u2013 the head of the scientific group. Scopus ID\u00a035615548300 Nekrasov Kirill Aleksandrovich,\u00a0PhD in Physics, senior researcher Scopus ID\u00a06603065891 Rakhmanova Oksana Rashitovna, PhD in Physics, researcher Scopus ID\u00a08619676200 Ivanichkina Ksenija Andreevna, PhD student,\u00a0junior\u00a0researcher Scopus ID\u00a057194538641 Vorobjev Alekseyi Stanislavovich, PhD student,\u00a0junior\u00a0researcher \u00a0Scopus ID\u00a057194536355 Published papers Monographs Our scientific projects: \u00a0 &hellip; <\/p>\n<p><a class=\"more-link btn\" href=\"https:\/\/ihte.ru\/?page_id=16295\">\u0427\u0438\u0442\u0430\u0442\u044c \u0434\u0430\u043b\u0435\u0435<\/a><\/p>\n","protected":false},"author":15,"featured_media":0,"parent":0,"menu_order":0,"comment_status":"closed","ping_status":"closed","template":"","meta":{"footnotes":""},"class_list":["post-16295","page","type-page","status-publish","hentry","nodate","item-wrap"],"yoast_head":"<!-- This site is optimized with the Yoast SEO plugin v27.5 - https:\/\/yoast.com\/product\/yoast-seo-wordpress\/ -->\n<title>Computer simulation group - \u0418\u043d\u0441\u0442\u0438\u0442\u0443\u0442 \u0432\u044b\u0441\u043e\u043a\u043e\u0442\u0435\u043c\u043f\u0435\u0440\u0430\u0442\u0443\u0440\u043d\u043e\u0439 \u044d\u043b\u0435\u043a\u0442\u0440\u043e\u0445\u0438\u043c\u0438\u0438<\/title>\n<meta name=\"robots\" content=\"index, follow, max-snippet:-1, max-image-preview:large, max-video-preview:-1\" \/>\n<link rel=\"canonical\" href=\"https:\/\/ihte.ru\/?page_id=16295\" \/>\n<meta property=\"og:locale\" content=\"ru_RU\" \/>\n<meta property=\"og:type\" content=\"article\" \/>\n<meta property=\"og:title\" content=\"Computer simulation group - \u0418\u043d\u0441\u0442\u0438\u0442\u0443\u0442 \u0432\u044b\u0441\u043e\u043a\u043e\u0442\u0435\u043c\u043f\u0435\u0440\u0430\u0442\u0443\u0440\u043d\u043e\u0439 \u044d\u043b\u0435\u043a\u0442\u0440\u043e\u0445\u0438\u043c\u0438\u0438\" \/>\n<meta property=\"og:description\" content=\"Members of the group:\u00a0http:\/\/watercluster.ucoz.ru\/ Galashev Alexander Yevgenyevich,\u00a0Professor \u2013 the head of the scientific group. 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