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## Atomistic Modeling and Simulation for Solving Gas Extraction Problems

Ch. 9. P. 137-151.

Proof-of-concept results are presented on the application of molecular modeling and simulation to the gas extraction problems. Both hydrocarbon mixtures and gas hydrates in porous media are considered.

### In book

Singapore : Springer, 2016

Valeev B. U., Pisarev V., Journal of Physics: Conference Series 2018 Vol. 946 P. 1-6

In this work, we study the vapor{liquid equilibrium in n-pentane. We use the TraPPE-EH (transferable potentials for phase equilibria - explicit hydrogen) forcefield, where each hydrogen and carbon atom is considered as independent center of force. The fluid behavior was investigated with different values of density and tempreture by molecular dynamics method. The n-pentane evaporation ...

Added: December 4, 2017

Kondratyuk N., Lankin A., Norman G. et al., Journal of Physics: Conference Series 2015 Vol. 653 No. 012107 P. 1-9

Molecular modelling is used to calculate transport properties and to study relaxation of liquid n-triacontane (C30H62). The problem is important in connection with the behavior of liquid isolators in a pre-breakdown state. Two all-atom models and a united-atom model are used. Shear viscosity is calculated using the Green–Kubo formula. The force fields are compared with each other using the ...

Added: April 7, 2017

Krukov V. A., Mezhidova D., , in : XX Апрельская международная научная конференция по проблемам развития экономики и общества. 9–12. апреля 2019. : М. : Издательский дом НИУ ВШЭ, 2019.

In the XXI century the Arctic region is a matter of huge interest of many parties, including not only countries, but also large companies and international organisations. Fragile environment, influence of climate change, technological progress, rich resource base and unresolved border
disputes guarantee attention to the territory. However, even considering those variables, we believe that system ...

Added: October 29, 2019

Singapore : Springer, 2016

This book is a collection of select proceedings of the FOMMS 2015 conference. FOMMS 2015 was the sixth triennial FOMMS conference showcasing applications of theory of computational quantum chemistry, molecular science, and engineering simulation. The theme of the 2015 meeting was on Molecular Modeling and the Materials Genome. This volume comprises chapters on many distinct ...

Added: February 22, 2018

Anashkin O. S., Рохлин С. М., Недропользование XXI век 2015 № 7 С. 130-136

The comparison methodology for the use of integrated indicators of economic efficiency of projects for the development of hydrocarbon reserves in the formation of the resource base in a planned and a market economy in Russia. Case studies expert decision-making showed that economic sections of existing regulations in the field of subsurface hydrocarbons need to ...

Added: March 9, 2016

Popov M. A., Kochetov I. V., Starikovsky A. Y. et al., Combustion and Flame 2021 Vol. 233 Article 111611

Plasma decay in the afterglow of a repetitively pulsed nanosecond discharge in a stoichiometric propane– oxygen mixture was experimentally investigated when a weak heating DC electric field was applied and in its absence. The discharge was ignited at room gas temperature and a pressure of 1–2 Torr and was characterized by low specific energy inputs ...

Added: October 26, 2022

Kondratyuk N., Norman G., Stegailov V., Journal of Physics: Conference Series 2016 Vol. 774 No. 012039 P. 1-9

Molecular dynamics is applied to calculate diffusion coefficients of n-triacontane C30H62 using Einstein-Smoluchowski and Green-Kubo relations. The displacement 〈Δr2〉(t) has a subdiffusive part 〈Δr2〉 ~ t α, caused by molecular crowding at low temperatures. Longtime asymptotes of 〈v(0)v(t)〉 are collated with the hydrodynamic tail t-3/2 demonstrated for atomic liquids. The influence of these asymptotes on the compliance of Einstein-Smoluchowski ...

Added: April 7, 2017

Kondratyuk N., Lenev D. Y., Pisarev V., Journal of Chemical Physics 2020 Vol. 152 No. 19 P. 191104

In this paper, the predictive power of molecular dynamics methods is demonstrated for the cases of model paraffinic and aromatic lubricant liquids at pressures up to 400 MPa. The shear viscosity and self-diffusion coefficients are calculated for 2,2,4-trimethylpentane (C8H18) at 298 K and 1,1-diphenylethane (C14H14) at 333 K. Three force fields with different levels of ...

Added: October 14, 2020

Nikitiuk B., D. I. Salikova, N. D. Kondratyuk et al., Journal of Molecular Liquids 2022 Vol. 368 Article 120714

The scaling between the excess entropy and transport coefficients of liquids is an interesting property found by Rosenfeld in atomistic simulations. Later, Dzugutov proposed to estimate the excess entropy on the basis of the pair entropy. That approach has been shown to work well for atomic liquids and rigid molecules, but there is a problem ...

Added: August 9, 2022

Krukov V. A., Шафраник Ю. К., ЭКО 2018 Т. 48 № 1 С. 68-77

Развитие нефтегазового сектора России имеет свои существеннные особенности, обусловленные не только характеристиками ресурсной базы, но и значительным влиянием пространственного фактора. Наукоемкие и априори инновационно ориентированные малые и средние компании имеют более благоприятные перспективы в ранее освоенных районах, в то время как выход в новые районы в большей степени отвечает особенностям функционирования и развития крупных вертикально ...

Added: October 21, 2018

Pisarev V., Zakharov S. A., Journal of Physics: Conference Series 2018 Vol. 946 P. 012100-1-012100-6

Molecular dynamics calculations are performed to calculate vapor–liquid equilibrium of methane–n-butane mixture. Three force-field models are tested: the TraPPE-UA united-atom forcefield, LOPLS-AA all-atom forcefield and a fully flexible version of the TraPPEEH all-atom forcefield. All those forcefields reproduce well the composition of liquid phase in the mixture as a function of pressure at the 300 ...

Added: November 15, 2017

Pisarev V., Kondratyuk N., Fluid Phase Equilibria 2019 Vol. 501 No. 112273 P. 1-11

We present a study of viscosities of n-pentane and binary and ternary methane–n-butane–n-pentane mixtures in liquid state at the temperature 360 K by the non-equilibrium molecular dynamics simulations with a modified fully flexible version of the all-atom TraPPE-EH force field. The Batchinski correlation is used to describe the viscosities of pure n-pentane. The calculated viscosity-density dependence ...

Added: October 21, 2019

Kondratyuk N., Norman G., Stegailov V., Polymer Science - Series A 2016 Vol. 58 No. 5 P. 825-836

With the use of n -triacontane models as examples, abnormal characteristics of diffusion that manifest themselves during the application of the Einstein–Smoluchowski relationship and the asymptotic behavior of velocity autocorrelation function of the molecule-mass centers that is used to calculate the diffusion coefficient via the Green–Kubo formula are investigated. On the basis of the data of complementary approaches, the ...

Added: April 10, 2017

Kondratyuk N., Norman G., Stegailov V., Высокомолекулярные соединения. Серия А 2016 Т. 58 № 5 С. 519-531

With the use of n-triacontane models as examples, abnormal characteristics of diffusion that manifest themselves during the application of the Einstein–Smoluchowski relationship and the asymptotic behavior of velocity autocorrelation function of the molecule-mass centers that is used to calculate the diffusion coefficient via the Green–Kubo formula are investigated. On the basis of the data of complementary ...

Added: April 7, 2017

Pisarev V., Mistry S., Fluid Phase Equilibria 2019 Vol. 484 P. 98-105

We present a study of viscosities of methane, n-butane and their mixtures by the non-equilibrium molecular dynamics simulations and derivation of semiempirical volume-based mixing rules. The Batchinski equation $\eta = C / (V - b)$ is used to describe the viscosities of pure components, with parameters fitted to reproduce molecular dynamics results. Cubic root, Arrhenius ...

Added: June 5, 2018

N L Aleksandrov, Bazelyan E. M., A A Ponomarev et al., Journal of Physics D: Applied Physics 2022 Vol. 55 No. 38 Article 383002

In this review we describe the kinetics of non-equilibrium discharge plasma when the ion
composition is dominated by water or hydrocarbon ions. Plasmas with water ions are formed in
atmospheric discharges and discharges in the presence of liquid water or water vapor, including
plasma applications for air purification, medicine and combustion. Reactions with hydrocarbon
ions play an important role ...

Added: July 18, 2022

Kondratyuk N., Pisarev V., Ewen J., Journal of Chemical Physics 2020 Vol. 153 No. 15 P. 154502

Computational predictions of the high-pressure viscosity of hydrocarbon mixtures could help to accelerate the development of fuels and lubricants with improved performance. In this study, we use molecular dynamics simulations to study the viscosity and density of methylcyclohexane, 1-methylnaphthalene, and their binary mixtures at 323 K and pressures of up to 500 MPa. The simulation ...

Added: October 26, 2020

Kondratyuk N., Norman G., Stegailov V., Journal of Chemical Physics 2016 Vol. 145 No. 204504 P. 204504-1-204504-9

iffusion is one of the key subjects of molecular modeling and simulation studies. However, there is an unresolved lack of consistency between Einstein-Smoluchowski (E-S) and Green-Kubo (G-K) methods for diffusion coefficient calculations in systems of complex molecules. In this paper, we analyze this problem for the case of liquid n-triacontane. The non-conventional long-time tails of the velocity autocorrelation function ...

Added: April 7, 2017

Smirnov I., Chatziefthimiou S. D., Stepanova A. et al., Science advances 2016 Vol. 2 No. 10 P. 1-9

In vitro selection of antibodies from large repertoires of immunoglobulin (Ig) combining sites using combinatorial libraries is a powerful tool, with great potential for generating in vivo scavengers for toxins. However, addition of a maturation function is necessary to enable these selected antibodies to more closely mimic the full mammalian immune response. We approached this ...

Added: March 14, 2018