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## Pressure in electronically excited warm dense metals

Contributions to Plasma Physics. 2015. Vol. 55. No. 2-3. P. 164-171.

Stegailov V., Zhilyaev P. A.

Non-equilibrium two-temperature warm dense metals consist of the ion subsystem that is subjected to structural transitions and involved in the mass transfer, and the electron subsystem that in various pulsed experiments absorbs energy and then evolves together with ions to equilibrium. Definition of pressure in such non-equilibrium systems causes certain controversy. In this work we make an attempt to clarify this definition that is vital for proper description of the whole relaxation process. Using the density functional theory we analyze on examples of Al and Au electronic pressure components in warm dense metals. Appealing to the Fermi gas model we elucidate a way to find a number of free delocalized electrons in warm dense metals.

Norman G., Saitov I., Доклады Российской академии наук. Физика, технические науки (ранее - Доклады Академии Наук. Физика) 2017 Т. 474 № 6 С. 687-691

The density functional theory is used to calculate the equation of state and the proton-proton pair correlation functions in the range of hydrogen temperatures and densities where the fluid-fluid-phase transition is expected. The metastable states are considered. The critical temperature has been estimated to be ~4000 K. We propose a two-step mechanism: the partial ionization ...

Added: December 2, 2017

Norman G., Saitov I., Stegailov V. et al., Physical Review E - Statistical, Nonlinear, and Soft Matter Physics 2015 Vol. 91 No. 023105 P. 1-10

Reflectivity of shocked compressed xenon plasma is calculated within the framework of the density functional theory approach. Dependencies on the frequency of incident radiation and on the plasma density are analyzed. The Fresnel formula for the reflectivity is used. The longitudinal expression in the long-wavelength limit is applied for the calculation of the imaginary part ...

Added: March 15, 2017

Norman G., Saitov I., Доклады Российской академии наук. Физика, технические науки (ранее - Доклады Академии Наук. Физика) 2017 Т. 474 № 5 С. 553-557

The problem of the fluid–fluid phase transition in warm dense hydrogen/deuterium has been studied experimentally and theoretically in the best laboratories in the last decade. However, the nature of the phase transition remains unclarified. In this paper we put forward the new idea that H2 molecules are ionized at the phase transition to produce molecular ...

Added: December 2, 2017

Norman G., Saitov I., Stegailov V., Contributions to Plasma Physics 2015 Vol. 55 No. 2-3 P. 215-221

Ab initio quantum modeling is applied to check the ideas that motivated studies of both plasma phase transition (PPT) and Brazhkin semiconductor-to-metal phase transition, and to analyze both similarity and difference between them as well as with the Wigner metallization. Electron density of states and the characteristic gap in it are investigated to verify the ...

Added: March 15, 2017

Stegailov V., Zhilyaev P., Molecular Physics 2016 Vol. 114 No. 3-4 P. 509-518

Warm dense matter is a peculiar state with solid densities and temperatures 1 − 100 eV. Its ab initio description waits united efforts of quantum chemistry, condensed matter and plasma physics. We use the finite temperature Kohn–Sham density functional theory (a ‘workhorse’ in this field) to study the pressure build-up with increase of electronic temperature in ...

Added: July 5, 2016

Medvedev M., Bushmarinov I., Sun J. et al., Science 2017 Vol. 355 No. 6320 P. 49-52

The theorems at the core of density functional theory (DFT) state that the energy of a many-electron system in its ground state is fully defined by its electron density distribution. This connection is made via the exact functional for the energy, which minimizes at the exact density. For years, DFT development focused on energies, implicitly ...

Added: October 12, 2019

Medvedev M., Marjewski A., Gerasimov I. et al., Mendeleev Communications 2018 Vol. 28 No. 3 P. 225-235

The task of choosing a reliable density functional (DFT) approximation remains one of the most puzzling ones in quantum chemical modeling and materials simulations. Since DFT functionals are in general not systematically improvable, benchmarking them on specifically designed test sets is the usual way for identifying a method best suited for a particular purpose. To ...

Added: October 12, 2019

Medvedev M., Zeifman A., Novikov F. et al., Journal of the american chemical society 2017 Vol. 139 No. 11 P. 3942-3945

The Diels–Alder reaction is a cornerstone of modern organic synthesis. Despite this, it remains essentially inaccessible to biosynthetic approaches. Only a few natural enzymes catalyze even a formal [4 + 2] cycloaddition, and it remains uncertain if any of them proceed via the Diels–Alder mechanism. In this study, we focus on the [4 + 2] ...

Added: October 12, 2019

Ivanov S., Dmitrienko A., Medvedev M. et al., Journal of Organometallic Chemistry 2019 Vol. 896 P. 168-182

7-Lithio-3-tert-butylpyrazolo[5,1-c][1,2,4]triazines have been generated for the first time using one-pot nucleophilic addition and metal-halogen exchange reactions in 7-bromopyrazolo[5,1-c][1,2,4]triazines. It was found that the stability of 7-lithio species depends highly on the substitution pattern at the C(4) ring position. The rate of the pyrazole ring opening reaction roughly followed the order of the electronegativity of substituents: ...

Added: October 12, 2019

Norman G., Saitov I., Journal of Physics: Conference Series 2016 Vol. 774 No. 012015 P. 1-8

An analysis is presented of experimental data where fluid–fluid phase transitions are observed for different substances at high temperatures with triple points on melting curves. Viscosity drops point to the structural character of the transition, whereas conductivity jumps remind of both semiconductor-to-metal and plasma nature. The slope of the phase equilibrium dependencies of pressure on ...

Added: March 30, 2017

Akchurin I., Yakhutina A., Bochkov A. et al., Journal of Molecular Structure 2018 Vol. 1160 P. 215-221

Novel push-pull fluorescent dyes – 7-(diethylamino)furo- and 7-(diethylamino)thieno[3,2-c]coumarins derivatives have been synthesized using formyl derivatives of furo- and thieno[3,2-c]coumarins as starting materials. Electron absorption and fluorescent spectra of the dyes have been recorded in different solvents. Effects of dyes structure and solvent on their spectral characteristics were analyzed. The fusion of five-membered heterocycle to coumarin ...

Added: October 12, 2019

Traven V., Pozharskaya N., Solovjova N. et al., Dyes and Pigments 2017 Vol. 136 P. 612-618

New aryl(hetaryl)pyrazolines fitted for fluorescence activation of Rhodamine laser dyes have been obtained via one-pot tandem Michael addition of two arylhydrazine molecules with 2-(4′-R-cinnamyliden)-2Н-furo[3,2-≿]coumarin-3-ones. These aryl(hetaryl)pyrazolines do not undergo tautomeric transformations both in organic solvents and in polymer films and behave themselves as effective acid photogenerators of Rhodamine dyes fluorescence activation. New aryl(hetaryl)pyrazolines can be ...

Added: October 12, 2019

Norman G., Saitov I., Stegailov V. et al., Contributions to Plasma Physics 2013 Vol. 53 No. 4-5 P. 300-310

Warm dense matter conductivity and reflectivity are investigated by means of density functional theory. Both one- and two-temperature cases are considered. One-temperature mode is related to equilibrium state where temperature of electrons and ions are equal. As an example of one-temperature system xenon plasma is studied. The reflectivity of shock-compressed dense xenon plasma is calculated ...

Added: March 19, 2014

Zhilyaev P., Norman G., Stegailov V., Doklady Physics 2013 Vol. 58 No. 8 P. 334-338

Warm dense matter (WDM) is a state of a substance with a solid-state density and temperature from 1 to 100 eV. Researchers believe that such a state exists in the cores of giant planets. Investigation of WDM is important for some applications, such as surface treatment on the nanometer scale, laser ablation, and the formation ...

Added: March 19, 2014

Medvedev M., Kuznetsov N., Malishev V. et al., Mendeleev Communications 2019 Vol. 29 P. 190-193

Triallylborane-mediated thermal trans/cis-isomerization of α-allylated azaheterocycles is a unique stereoselective transformation providing straightforward access to important heterocycles. The main experimental features of this process, namely, thermodynamically controlled isomer ratio, 1,3-allylic strain as a driving force and regioselectivity are quantitatively described by quantum chemical calculations at B3LYP/6-31+G(d,p)/PCM(DMSO) level of theory. ...

Added: October 12, 2019

Norman G., Saitov I., Успехи физических наук 2021 Т. 191 № 11 С. 1153-1186

Recently developed experimental methods for the generation and diagnostics of nonideal plasma and warm dense
matter are reviewed. Modern theoretical methods applied to solve the problem of fluid±fluid phase transitions, including the plasma phase transition, are considered. Quantum simulation methods and the results obtained in the chemical model of plasma are analyzed. Particular attention is paid ...

Added: October 29, 2022

T.V. Pavlova, G.M. Zhidomirov, K.N. Eltsov, The Journal of Physical Chemistry C (США) 2018 Vol. 122 No. 3 P. 1741-1745

This paper presents a density functional theory study for phosphine adsorption on a Si(001)-2 × 1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e., mono- and bivacancies in the adsorbate layer (Cl, Cl2), and combined vacancies with removed silicon atoms (SiCl, SiCl2). Activation barriers were found for the adsorbing PH3 to dissociate ...

Added: January 10, 2019

Heindl C., Peresypkina E., Virovets A. et al., Angewandte Chemie - International Edition 2017 Vol. 56 No. 43 P. 13237-13243

Pentaphosphaferrocenes [CpRFe(η5-P5)] (1) and CuI halides are excellent building blocks for the formation of discrete supramolecules. Herein, we demonstrate the potential of Cu(CF3SO3) for the construction of the novel 2D polymer [{Cp*Fe(μ4,η5:1:1:1-P5)}{Cu(CF3SO3)}]n (2) and the unprecedented nanosphere (CH2Cl2)1.4@[{CpBnFe(η5-P5)}12{Cu(CF3SO3)}19.6] (3). The supramolecule 3 has a unique scaffold beyond the fullerene topology, with 20 copper atoms statistically ...

Added: October 12, 2019

Saitov I., Molecular Physics 2016 Vol. 114 No. 3-4 P. 446-452

Density functional theory (DFT) is applied for the calculation of the dielectric function (DF), reflectivity,
conductivity, plasma frequency and effective free electron density of warm dense matter
(WDM). Shock-compressed xenon plasma and warm dense hydrogen are considered. The longitudinal
expression in the long wavelength limit is applied for the calculation of the imaginary part of
the DF. The real ...

Added: March 30, 2017

Cruchter T., Medvedev M., Shen X. et al., ACS Catalysis 2017 Vol. 7 No. 8 P. 5151-5162

Herein, we report about the design, synthesis, and application of a nucleophilic octahedral chiral-only-at-metal iridium(III) complex. We demonstrate that the enantiopure form of this complex serves as an efficient catalyst for the asymmetric Steglich rearrangement of O-acylated azlactones (up to 96% ee and 99% yield) and the related asymmetric Black rearrangement of O-acylated benzofuranones (up to 94% ...

Added: October 12, 2019

Norman G., Saitov I., Sartan R., Contributions to Plasma Physics 2019 Vol. 59 No. 6 P. e201800173

Warm dense hydrogen is studied in the region of fluid–fluid phase transition within
the framework of the density functional theory. We report a procedure of obtaining
metastable states and calculate the equation of state. Metastable states are diagnosed by pair correlation functions and values of conductivity. We obtain a strong
overlapping through the density of metastable and equilibrium ...

Added: October 30, 2019

Буров А.А., Герман А. Д., Косенко И. И., Космические исследования 2014 Т. 52 № 4 С. 307-312

The problem of planar oscillations of a pendulum with variable length suspended on the Moon’s surface is considered. It is assumed that the Earth and Moon (or, in the general case, a planet and its satellite, or an asteroid and a spacecraft) revolve around the common center of mass in unperturbed elliptical Keplerian orbits. We ...

Added: November 8, 2014

Guskova M., Shchur V., Shchur L., Lobachevskii Journal of Mathematics 2020 Vol. 41 No. 6 P. 992-995

We simulate the oscillation of the viscous drop in the viscous liquid. We combine methods of chromodynamics model and Shan-Chen pseudo-potential for the immiscible fluids. We measure the frequency of the first nontrivial eigenmode using the initial ellipsoid form of the drop. Drop oscillates about the equilibrium spherical form of radius $R$. Computed frequency as ...

Added: June 2, 2020

IEEE, 2015

Added: March 16, 2015