Laboratory of Multiscale Modeling in Soft Matter Physics

Modeling of adsorption processes on surfaces using molecular dynamics methods is also necessary to accompany experiments, for the theoretical study of heterogeneous catalytic systems, layered heterostructures with technologically interesting electronic properties, epitaxial growth from the gas phase, and other applications. In this area, there are a number of difficulties associated with the use of classical interatomic interaction potentials, for the most part created for modeling matter in volume, and not at the boundary of media. At the same time, quantum chemical methods run into the limits of the size of the system and, as a result, computational complexity, and force us to limit consideration to model systems (simple surface geometry, single molecules on it) [C. Stampfl et al. // Surface Science 500, 1-3, 368-394, (2002)]. The development of molecular dynamics methods based on interatomic potentials is necessary in order to move from model systems to technologically relevant ones [J. C. Fogarty et al. // J. Chem. Phys. 132, 174 704 (2010)].

During the development of new substances, it is necessary to repeatedly conduct solubility experiments [Hefter, G.T.; Tomkins, R.P.T (Editors) (2003). The Experimental Determination of Solubilities. Wiley-Blackwell]. The availability of methods for predicting solubility by the structural formula of a compound from atomic modeling will greatly simplify the search for promising components of selective liquid membranes. Modern international SAMPLE competitions are aimed at solving the problems of solubility of organic molecules. We plan to take part in subsequent contests. The solubility of organic molecules and their separation coefficient are important for modeling the interaction of molecules with lipid cell membranes. In particular, diffusion through the membrane is the main method of penetration of drugs into the cells of the body [S. Fan et al. // J. Comput. Aided. Mol. Des., 34, 543 (2020)]. The results can also be used in the physical chemistry of micellar solutions and in colloidal chemistry

We have mastered the method of calculating the energies of formation of crown ether complexes with alkali metal ions in water. Crown esters are used in organic synthesis, selective extraction of rare earth metals and isotope separation. Experimental and calculated data are also available for these substances. The search for other compounds remains an urgent issue, as well as the study of the formation of complexes in nonpolar solvents. The relevance of the study is due to the fact that there are significant reserves of lithium-containing underground mineral waters in Russia, primarily associated with deposits in Eastern Siberia and the North Caucasus. An important issue is the search for lithium-selective organic compounds.

We are engaged in atomistic modeling of industrial liquids: solvents, fuels, oils and lubricants. We are interested in the predictive power of atomistic modeling. Such calculations are necessary for conducting multi-scale modeling of physical processes: fluid flow in mechanisms (lubricant), in the interpore space (fuel extraction), through membranes (lithium extraction). We take part in Competitions for calculating the properties of industrial liquids, conducted by industry leaders in the United States (Army Research Lab, Dow Chemical, NIST, etc.). In 2018, we took second place in the competition, beating teams from NIST, Imperial College London, Shanghai Jiao Tong Univ. In 2019, the first place among participants from the Army Research Lab, John Hopkins Univ., Caltech and Shanghai Jiao Tong Univ. The contestants struggled to accurately predict the properties of the lubricating fluid at extreme pressures.