In order to design materials with novel composition and desirable characteristics it is important to have a good understanding of the atomic-scale chemical and physical properties of materials. Using powerful computer system and highly accurate methods we try to accurately estimate the important properties of various complex materials in order to accelerate the realization of novel materials, hand-in-hand with experiment and propose these materials for energy storage applications. Here, the recent achievements of our group have been reviewed.
Formalism for calculating the thermodynamic properties of a clathrate hydrate with weak guest-host interactions was realized for energy storage applications. The proposed model accounted for multiple cage occupancy, host lattice relaxation, and the description of the quantum nature of guest behavior [1,2]. Using this approach, the phase diagrams of the pure and binary hydrogen hydrates was constructed and they are in agreement with available experimental data [2-4]. In order to evaluate the parameters of weak interactions, a time-dependent density-functional formalism and local density technique entirely in real space have been implemented for calculations of vdW dispersion coefficients for atoms within the all-electron mixed-basis approach [5]. The combination of both methods enables one to calculate thermodynamic properties of clathrate hydrates without resorting to any empirical parameter fittings. Using the proposed method it is possible not only confirm the existing experimental data but also predict the unknown region of thermodynamic stability of clathrate hydrates, and also propose the gas storage ability as well as the gas composition for which high-stability region of clathrate hydrates can be achieved. The proposed method is quite general and can be applied to the various nanoporous compounds with weak guest-host interactions. From this point of view, the present methodology can support experimental explorations of the novel storage materials.
1. V. R. Belosludov et al. Mater. Trans. 48 704 (2007).
2. R. V. Belosludov et al. J. Chem Phys. 131 244510 (2009).
3. R. V. Belosludov et al. Mol. Simul. 38 773 (2012).
4. R. V. Belosludov et al. J. Phys. Chem. C 118 (2014) 2587.
5. R. V. Belosludov et al. in Handbook of Sustainable Engineering, ed. by K-M. Lee and J. Kauffman, Springer, New York, (2013) pp. 1215-1247.