My discoveries (A review)
AI Rusanov - Russian Journal of General Chemistry, 2022 - Springer
The author gives an overview of his discoveries along the lines of new laws and new
phenomena. Included are the following sections: explanation of atmospheric phenomena …
phenomena. Included are the following sections: explanation of atmospheric phenomena …
[HTML][HTML] Accurate prediction of the solid-state region of the Ni-Al phase diagram including configurational and vibrational entropy and magnetic effects
The solid-state region of the Ni-Al phase diagram is predicted from first-principles
calculations and Monte Carlo simulations through the cluster expansion formalism. In …
calculations and Monte Carlo simulations through the cluster expansion formalism. In …
Thermodynamics of graphene
AI Rusanov - Surface science reports, 2014 - Elsevier
The 21st century has brought a lot of new results related to graphene. Apparently, graphene
has been characterized from all points of view except surface science and, especially …
has been characterized from all points of view except surface science and, especially …
Contact angle calculations for argon and water sessile droplets on planar lyophilic and lyophobic surfaces within molecular dynamics modeling
There exist many ways to calculate the contact angle of a sessile droplet on a planar surface
on the basis of molecular modeling data, and the result may depend on the chosen …
on the basis of molecular modeling data, and the result may depend on the chosen …
Grand canonical Monte Carlo simulation study on the effect of crystallinity and structural disorder on water sorption in geopolymers
G Lazorenko, A Kasprzhitskii - Ceramics International, 2022 - Elsevier
A comparative study on water sorption by different components of the binder phase formed
in geopolymerization was performed using the Grand Canonical Monte Carlo (GCMC) …
in geopolymerization was performed using the Grand Canonical Monte Carlo (GCMC) …
Revealing the real structure of M7C3 by high-throughput DFT calculations
Y He, Z Wang, S Liu, Q Yang - Computational Materials Science, 2023 - Elsevier
High-throughput first-principles calculations and statistic mechanics simulations were
performed to study the thermodynamics property of M 7 C 3 carbide. The formation enthalpy …
performed to study the thermodynamics property of M 7 C 3 carbide. The formation enthalpy …
[HTML][HTML] Unconditionally stable methods for simulating multi-component two-phase interface models with Peng–Robinson equation of state and various boundary …
J Kou, S Sun - Journal of Computational and Applied Mathematics, 2016 - Elsevier
In this paper, we consider multi-component dynamic two-phase interface models, which are
formulated by the Cahn–Hilliard system with Peng–Robinson equation of state and various …
formulated by the Cahn–Hilliard system with Peng–Robinson equation of state and various …
Key thermodynamic characteristics of nucleation on charged and neutral cores of molecular sizes in terms of the gradient density functional theory
The gradient density functional theory and the Carnahan–Starling model formulated for
describing the contribution of hard spheres have been used to calculate the profiles of …
describing the contribution of hard spheres have been used to calculate the profiles of …
Surface thermodynamics of cracks
AI Rusanov - Surface science reports, 2012 - Elsevier
Although a crack is a typical detail of a real solid, the theory of cracks in surface science was
reduced to studying flat-parallel slits for a long time. The last decade has brought a number …
reduced to studying flat-parallel slits for a long time. The last decade has brought a number …
Thermodynamic aspects of materials science
AI Rusanov - Russian Chemical Reviews, 2016 - iopscience.iop.org
As materials science studies physicochemical properties of materials, it needs a support of
thermodynamics, which predicts general regularities for physicochemical properties of …
thermodynamics, which predicts general regularities for physicochemical properties of …