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Volume 4 Nano Research & Applications
ISSN: 2471-9838
JOINT EVENT
October 04-05, 2018 Moscow, Russia
&
2nd Edition of International Conference on
26th International Conference on Advanced Nanotechnology
Materials Technology and Manufacturing Innovations
Advanced Nanotechnology 2018
& Materials-Manufacturing 2018
October 04-05, 2018 Page 48
Multiscale modeling framework for nanoparticles, nanomaterials and nanotechnology
Molecular theory of solvation for nanostructures in both aqueous and non-aqueous solution, a.k.a. three-dimensional
reference interaction site model (3D-RISM) with Kovalenko-Hirata (KH) closure relation, was systematically
developed and applied to a variety of compounds, supramolecules and biomolecules in a number of solvents, mixtures,
electrolyte and non-electrolyte solutions. From the first principles of statistical mechanics, 3D-RISM-KH theory predicts
solvation structure and thermodynamics of nanochemical andbiomolecular systems, including their analytical long-range
asymptotics. It yields high accuracy, efficiency, and applicability by multiscale coupling of methods at different space and
time scales to provide fundamental understanding and prediction for nanomaterials and biomolecules. The method has
been coupled with quantum chemistry, molecular dynamics and dissipative particle dynamics. Examples include helical
rosette nanotubes with tunable stability and hierarchy, water promoted supramolecular chirality inversion, formation and
stability of self-assembling supramolecular structures of organic rosette nanotubes with ordered shells of inner and outer
water, aromatic hydrocarbons in kaolinite solutions, and accurate and efficient dissipative particle dynamics of polymer
chains with coarse-grained effective pair potential obtained from DRISM-KH theory. Multi-Time-Step molecular
dynamics with optimized isokinetic nose-hoover (OIN) thermostat coupled with 3D-RISM-KH molecular theory of
solvation and generalized solvation force extrapolation (MTS-MD/OIN/3D-RISM-KH/GSFE) provides quasidynamics
description of biomolecules. Validation included folding of miniprotein in solution from fully extended to equilibrated
state in 60 ns, which provides acceleration by two orders of magnitude time scale, compared to 4–9 µs protein folding in
experiment. Recent applications of 3D-RISM-KH molecular solvation theory consist in multiscale coupling of quantum
chemistry, molecular solvation theory, molecular dynamics, and dissipative particle dynamics.
Recent Publications
1. Kovalenko, A. In: Molecular Theory of Solvation. Hirata, F. (Ed.) Series: Understanding Chemical Reactivity,
Kluwer, Dordrecht, 2003, Vol. 24, pp.169–275.
2. Kovalenko, A. Multiscale Modeling of Solvation. In: Springer Handbook of Electrochemical Energy, pp. 95-139.
Breitkopf, C.; Swider-Lyons, K. (Eds.) Springer-Verlag Berlin Heidelberg, 2017, 1016p.
3. Gusarov, S.; Ziegler, T.; Kovalenko, A. J. Phys. Chem. A, 2006, 110, 6083.
4. Casanova, D.; Gusarov, S.; Kovalenko, A.; Ziegler, T. J. Chem. Theory Comput., 2007, 3, 458.
5. Kaminski, J.W.; Gusarov, S.; Wesolowski, T.A.; Kovalenko, A. J. Phys. Chem. A, 2010, 114, 6082.
6. Malvaldi, M.; Bruzzone, S.; Chiappe, C.; Gusarov, S.; Kovalenko, A. J. Phys. Chem. B, 2009, 113, 3536.
Biography
Andriy Kovalenko is Senior Research Officer at the National Institute for Nanotechnology, and Adjunct Professor in the Department of Mechanical Engineer-
ing at the University of Alberta, Edmonton, Canada. He has completed his PhD in Theoretical and Mathematical Physics at Lviv State University, Bogoly-
ubov’s Institute in 1993. He has been developing methodology and software implementation of statistical-mechanical, molecular theory of solvation, coupling
it with electronic structure theories, molecular simulations, and docking protocols in a platform of predictive multiscale theory and modeling of chemical,
supramolecular, and biomolecular systems for new advances of a general framework of multiscale methods.
Andriy Kovalenko
University of Alberta, Canada
Andriy Kovalenko, Nano Res Appl 2018, Volume 4
DOI: 10.21767/2471-9838-C5-019