Presenter Information

Rodion Belosludov, Tohoku University

Location

Cherry Auditorium, Kirl Hall

Start Date

12-1-2015 4:00 PM

Description

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 installed in Institute for Materials Research, Tohoku University and effective simulation 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 various 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]. Using this approach, the phase diagrams of various hydrates was constructed and they are in agreement with available experimental data [2-5]. 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 [6]. 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.

We have also shown in collaboration with experimentalists that the concept using a designable regular MOF material could be applicable to a highly stable, selective adsorption system [7-9]. Thus, the high sorption ability of a specific metal-organic framework (MOF) for acetylene from a CO2/C2H2 gas mixture is demonstrated [7]. The high selectivity of CO has been achieved from a mixture with nitrogen by both the local interaction between CO and accessible Cu2+ metal sites and the modification of nanopore size [8]. The synthesis of MOF with the urotropine moiety can significantly improve the selective adsorption of C2H2 and CO2 gases [9].

  1. R. V. Belosludov et al. Mater. Trans. 48 704 (2007)
  2. R. V. Belosludov et al. J. Chem. Phys.131 (2009) 244510.
  3. R. V. Belosludov et al. Mol. Simul. 38 (2012) 773.
  4. R. V. Belosludov et al. J. Phys. Chem. C 118 (2014) 2587.
  5. R. V. Belosludov et al. J. Renew. Sust. Energy,6 (2014), 053132.
  6. 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. 7. R. Matsuda et al. Nature 436 238 (2005).
  7. H. Sato et al. Science 343 (2014) 167.
  8. A. Sapchenko et al., Chem. Comm. 51 (2015) 13918.

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Dec 1st, 4:00 PM

Theoretical Aspects in Realization of Functional Nanoporous Material

Cherry Auditorium, Kirl Hall

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 installed in Institute for Materials Research, Tohoku University and effective simulation 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 various 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]. Using this approach, the phase diagrams of various hydrates was constructed and they are in agreement with available experimental data [2-5]. 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 [6]. 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.

We have also shown in collaboration with experimentalists that the concept using a designable regular MOF material could be applicable to a highly stable, selective adsorption system [7-9]. Thus, the high sorption ability of a specific metal-organic framework (MOF) for acetylene from a CO2/C2H2 gas mixture is demonstrated [7]. The high selectivity of CO has been achieved from a mixture with nitrogen by both the local interaction between CO and accessible Cu2+ metal sites and the modification of nanopore size [8]. The synthesis of MOF with the urotropine moiety can significantly improve the selective adsorption of C2H2 and CO2 gases [9].

  1. R. V. Belosludov et al. Mater. Trans. 48 704 (2007)
  2. R. V. Belosludov et al. J. Chem. Phys.131 (2009) 244510.
  3. R. V. Belosludov et al. Mol. Simul. 38 (2012) 773.
  4. R. V. Belosludov et al. J. Phys. Chem. C 118 (2014) 2587.
  5. R. V. Belosludov et al. J. Renew. Sust. Energy,6 (2014), 053132.
  6. 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. 7. R. Matsuda et al. Nature 436 238 (2005).
  7. H. Sato et al. Science 343 (2014) 167.
  8. A. Sapchenko et al., Chem. Comm. 51 (2015) 13918.