Related papers: Carbamazepine solubility in supercritical CO$_2$: …
In this paper, the solubility of carbon dioxide (CO$_{2}$) in water along the isobar of 400 bar is determined by computer simulations using the well-known TIP4P/Ice force field for water and TraPPE model for CO$_{2}$. In particular, the…
We investigate a well-known phenomenon of the appearance of the crossover points, corresponding to the intersections of the solubility isotherms of the solid compound in supercritical fluid. Opposed to the accepted understanding of the…
Despite the modern level of development of computational chemistry methods and techno-logical progress, fast and accurate determination of solvation free energy remains a huge problem for physical chemists. In this paper, we describe two…
Developing a theory of high-temperature superconductivity in copper oxides is one of the outstanding problems in physics. Twenty-five years after its discovery, no consensus on the microscopic theory has been reached despite tremendous…
CO plays an important role in interstellar molecular clouds, both as a coolant, and as a diagnostic molecule. However, a proper evaluation of the cooling rate due to CO requires a determination of the populations of many levels, the…
An experimental approach in conducting NMR measurements at supercritical parameters of state is discussed. A novel design of the high-pressure NMR cell was developed which allowed eliminating the field inhomogeneity and, thus, increasing…
The crossover from cooperative Cooper pairing to independent bound state (composite bosons) formation and condensation in quasi-2D systems is studied. It is shown that at low carrier density the critical superconducting temperature is equal…
Monte Carlo simulations are presented for a coarse-grained model of real quadrupolar fluids. Molecules are represented by particles interacting with Lennard-Jones forces plus the thermally averaged quadrupole-quadrupole interaction. The…
Environmental concerns are driving the search for greener yet efficient solvents. Supercritical CO2 (scCO2) is a promising candidate due to its non-toxicity and the potential for reusing CO2 emissions. It also offers a versatile range of…
This study employs density functional theory (DFT) and density functional tight-binding theory (DFTB) to determine the adsorption properties of carbon dioxide (CO$_2$), methane (CH$_4$), and dihydrogen (H$_2$) in carbophenes functionalized…
We investigate the effect of pressure, temperature and acidity on the composition of water-rich carbon-bearing fluids at thermodynamic conditions that correspond to the Earth's deep Crust and Upper Mantle. Our first-principles molecular…
The previously proposed approach for the microscopic description of the critical behavior of Morse liquids based on the cell fluid model is applied to the case where the parameters of the Morse interaction potential correspond to alkali…
Successful replacement of B by C in the series MgB2-xCx for values of x upto 0.3 are reported. Resistivity and ac susceptibility measurements have been carried out in the samples. Solubility of carbon, inferred from the observed change in…
CO isotopologue transitions are routinely observed in molecular clouds to probe the column density of the gas, the elemental ratios of carbon and oxygen, and to trace the kinematics of the environment. We aim at estimating the abundances,…
A model is presented for two-dimensional superconductivity at semiconductor-on-metal interfaces mediated by Coulomb interactions between electronically-active interface charges in the semiconductor and screening charges in the metal. The…
The $\lambda$ = 2.06 $\mu$m absorption band of CO$_2$ is widely used for the remote sensing of atmospheric carbon dioxide, making it relevant to many important top-down measurements of carbon flux. The forward models used in the retrieval…
Inspired by the first boron-carbon (B-C) clathrate SrB$_3$C$_3$ and the ternary borohydride KB$_2$H$_8$ [Miao et al., Phys. Rev. B 104 L100504 (2021)], we have performed first-principles density functional theory calculations of the…
The solubility of CO2 in formation brines plays a critical role in the efficiency of carbon capture and storage (CCS) operations. It is strongly influenced by pressure, temperature, and brine composition. Various experimental studies and…
In the paper, the thermodynamic properties of the superconducting state in the $\rm{B_{2}H_{6}}$ compound have been characterized. The pressure of 360 GPa has been taken into account. The calculations have been carried out in the framework…
A self-consistent theory of bulk electrolytes incorporating electrostatic and hard-core interactions on an equal level is applied to the two-dimensional Coulomb liquid with finite ion size. The ionic pair distributions, the structure…