VALENTIN KOCHNEV’ PHYSICAL CHEMISTRY

Luoksa blog introduces a series of articles about baiting in Russia of Valentin Kochnev, scientist in the field of physical chemistry, whose only “fault” is his scientific achievements. The first part of the cycle is a story of two scientific articles recently published by Valentin Kochnev.

Luoksa blog reference:

V. K. Kochnev
Valentin Kochnev

Valentin Kochnev was born in 1983 in Murmansk, Russia. His mother is a chemistry teacher and father is an ichthyologist scientist. In 1988 family relocated to Mineralnye Vody, Stavropol region, Russia.

Parents took care of Valentin and his younger brother Yuri’ schooling by organized family education. Valentin and Yuri had enough of free time for sport activities and to attend children Art School. Valentin has graduated from the Art School with honors.

Education: M. V. Lomonosov Moscow State University of fine chemical technologies (aka MITHT) and Department of Applied Mathematics and Computer Science of M. V. Lomonosov Moscow State University (MSU). V. Kochnev was a graduate student at MITHT and doctoral studient at N.S. Kurnakov Institute of General and Inorganic Chemistry of Russian Academy of Sciences (IGIC RAS).

Valentin Kochnev has a degree of Candidate of Chemical Sciences (PhD). The thesis defended in 2009.

Valentin was rejected from doctoral dissertation defendence by the way of organized provocation with illegal and fictitious (!) dismissal from the position of senior researcher at IGIC RAS. Who and how did they do it — see the future Luoksa publications.

Meantime, we discuss Valentin Kochnev’s two just out articles, published in Russian Doklady Phys. Chem. and in American journal Chemical Physics. (Doklady Phys. Chem. is intended for scientific articles publication of priority importance; Chemical Phisycs is an authoritative scientific publication of the United States, a kind of style icon of the world physical chemistry):

Luoksa blog: Valentin, what are these articles about?

V. Kochnev: These papers are devoted to exploiting a fermionic expression, a new method of the many-electron systems energy exact calculation.

In the 21st century, despite the large scientific field of so-called quantum-chemical calculations we are still very much restricted in computational capabilities to predict something in chemistry. Moreover, the problem is not so much the computional technology but the lack of definity in one key issue — what a electronic energy functional is?

In my works for the first time the exact answer to this question was given — strictly formally — thus, this is the exact answer! — and it had been illustrated by calculating energies of atoms.

To understand the essence of the question, it is useful to make a short historical excursion at the junction of quantum mechanics and thermodynamics.

In the 20th century, scientists developed more or less accurate methods for calculations of energies of atoms and molecules. In principle, the calculations of many-electron systems, to which almost any molecules in chemistry belong, became possible after the appearance of well-known Hartree-Fock theory [4].

Without diving into details of the method and its modifications, it can only be noted that the most accurate of them have so-called exponential computational complexity.

One of the following milestones in quantum chemical methods is the equally well-known Hohenberg-Kohn theory [5].

Again, without going into details it can only be noted that in the 1970s many of the most widely used computational methods arised in terms of electron density functional theory. They have a polynomial computational complexity, that is, they are significantly less demanding for computational resources, allowing approximate energy calculation of even such large molecules as DNA. The variety of methods was not due to the progress of computational methods, but to the ignorance of the exact form of the Hohenberg-Kohn electron density functional and manifold of hypotheses about what the formula would look like. It turned out to be impossible to specify the accuracy of such calculations, except for the simplest situations.

On the other hand, thermodynamics indicates that the electron energy distribution in the equilibrium state of the electron gas has a very specific form, known in physics as the Fermi-Dirac statistics. The desire of many researchers to describe the electron density of atoms and molecules in terms of thermodynamics was somehow mistakenly opposed to the Hartree-Fock theory.

In equilibrium thermodynamics, energy commonly can be expressed in terms of the corresponding partial values, for example, chemical potentials of gas components (energy is proportional to the number of particles).

The assumption that the energy of an atom or molecule simply could be proportional to the number of electrons was expressed in the scientific literature in the 20th century at least once for a decade. And was opposed to two serious counter-arguments.

First, the adherents of the Hartree-Fock theory saw a similar proportionality in spirit of absence of interactions between electrons (as if there were no interactions between them at all and they not repelled), and perceived it as an unacceptable coarse hypothesis.

Second, the idea to apply a thermodynamic description to an individual molecule raised the question of the number of particles sufficient for the system to be described statistically.

There is only one electron in a hydrogen atom, while in scientific community it is sometimes possible to hear the opinion that thermodynamics begins to “work” when the number of particles is at least 10^4 …

The second question was a stumbling even for legendary American scientist Robert Parr — co-author of one of the most popular methods of the approximate electron density functional theory — B3LYP. In 1978 Parr published a paper [6] formalizing the concept of electronegativity in quantum mechanics and proposed a «thermodynamically-like» description of molecules. Despite this description itself was not developed, it gave rised the concept of hard and soft acids and bases of Pearson that is very well known in chemistry [7].

In my work [1] a simple and strictly formal variational derivation of the equilibrium conditions of the electron gas is presented, when the mentioned proportionality occurs as the main variational result. Exploiting that in [3], the homogeneity of the general form of the electron density functional is proven. Using the known form of the functional, the atomic energies of the whole Periodic table are calculated, and the values obtained are in excellent agreement with the most accurate data.

Luoksa blog: Wonderful! But for many our readers the conclutions stated above could be probably understood clearly if we say this: Valentin Kochnev was the first in the world who refined the theory of calculating the energy of electron density, created a mathematically exact method for calculating the energy of atoms of all chemical Elements, including those not yet discovered. Is it correct?

Valentin Kochnev: Yes.

Luoksa blog: Where is it needed in practice to know the exact values of the energy of atoms?

Valentin Kochnev: For example, for the new materials calculation. The country that masters the automated technologies of materials investigation in the sense of finite elements method, will receive an undeniable world leadership in the field of creating the most important materials needed in the most diverse areas of modern technology — military, space, medical …

Luoksa blog: By the way, was it right to publish your work in the open press? May now competitors bypass Russia based on your discoveries? But let us continue this topic of why do you publish so important discoveries in the open access press in futhure conversations. Thanks for the interview!

Luoksa blog: Valentin Kochnev made a scientific discovery of world importance.

But as we have already said in Russia against Valentin Kochnev is organized a persecution in the worst Soviet traditions. This will be discussed in our next publications.

Original version / Russian version

References:

[1] V. K. Kochnev. Ensemble N-representability and electronegativity, absolute electronegativity in gas, published online by Author, Wed. 09 Sep 2017. https://www.researchgate.net/publication/319879738_ENSEMBLE_N-REPRESENTABILITY_AND_ELECTRONEGATIVITY_ABSOLUTE_ELECTRONEGATIVITY_IN_GAS
[2] V. K. Kochnev, A.D. Isotov, Absolute electronegativity in gas, Doklady Phys. Chem. 479 (1–2) (2018) 61–65, https://doi.org/10.1134/S0012501618040012
[3] Valentin K. Kochnev, Equilibrium state energy: Atoms. Chemical Physics 517 (2019) 247–252; https://doi.org/10.1016/j.chemphys.2018.10.018
[4] V.A. Fock, The problem of many bodies in quantum mechanics, J. Exp. Theor. Phys. (in Russian) XVI (7) (1936) 943–954, https://doi.org/10.3367/UFNr.0016.193607g.0943
[5] P. Hohenberg, W. Kohn, Phys. Rev. B. 136 (864–87) (1964) 1, https://doi.org/10.1103/PhysRev.136.B864
[6] Parr, R.G., Donnelly, R.A., Levy, M., and Palke, W. E., J. Chem. Phys., 1978, vol. 68, no. 8, pp. 3801–3807, https://doi.org/10.1063/1.436185
[7] Pearson, R.G., Coord. Chem. Rev., 1990, vol. 100, pp. 403–425.

 

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