Theoretical results relating experimental x-ray spectra to the number and total energy of suprathermal electrons in laser-heated plasmas

AbstractThe bis(melaminium) sulphate dihydrate, 2,4,6-triamine-1,3,5-triazin-1,3-ium tartrate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium hydrogenphthalate, 2,4,6-triamine-1,3,5-triazin-1-ium acetate acetic acid solvate monohydrate, 2,4,6-triamine-1,3,5-triazin-1-ium bis(selenate) trihydrate, melaminium diperchlorate hydrate, melaminium bis(trichloroacetate) monohydrate and melaminium bis(4-hydroxybenzenesulphonate) dihydrate were discovered recently as perspective materials for nonlinear optical applications. On the basis of X-ray structures for eight melaminium compounds the time dependent Hartree Fock (TDHF) method was used for calculation of the polarizability, and first and second hyperpolarizability. Detailed directional studies of calculated hyperpolarizability for all investigated melaminium compounds are shown. The theoretical results are compared with experimental values of β.

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Pneumatic Mechanism of Gas Cooled or Heated Through a Throttle Orifice

Applied Mechanics and Materials ◽

10.4028/www.scientific.net/amm.141.408 ◽

2011 ◽

Vol 141 ◽

pp. 408-412 ◽

Cited By ~ 2

Author(s):

Yao Bao Yin ◽

Ling Li

Keyword(s):

Equation Of State ◽

Total Energy ◽

Negative Energy ◽

Experimental Results ◽

Attractive Force ◽

Positive Energy ◽

Real Gas ◽

Thomson Coefficient ◽

Theoretical Results ◽

Conversion Temperature

The mechanism of gas cooled or heated through a pneumatic throttle orifice is analyzed. Supposing the total energy of the gas is constant, if the force between the molecules does positive energy, it makes gas heated; if it does negative energy, it makes gas cooled. The conversion temperature of gas is an evaluation parameter for repulsive or attractive force. It has utilized Joule-Thomson coefficient and real gas equation of state to obtain the characteristics of conversion temperature, and the relationships between the molecules distance and the phenomenon of gas cooled or heated after throttle at normal temperature by the conversion characteristics are achieved. The experimental results agreed well with the theoretical results.

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New solvates and a salt of the anti-HIV compound etravirine

Acta Crystallographica Section C Structural Chemistry ◽

10.1107/s2053229621010482 ◽

2021 ◽

Vol 77 (11) ◽

Author(s):

Marieta Muresan-Pop ◽

Sergiu Macavei ◽

Alexandru Turza ◽

Gheorghe Borodi

Keyword(s):

Thermal Analysis ◽

Ir Spectroscopy ◽

Force Field ◽

Single Crystal ◽

Total Energy ◽

Hirshfeld Surface ◽

X Ray Diffraction ◽

X Ray ◽

Lattice Energies ◽

Anti Hiv

Four new solvates of the anti-HIV compound etravirine [systematic name: 4-({6-amino-5-bromo-2-[(4-cyanophenyl)amino]pyrimidin-4-yl}oxy)-3,5-dimethylbenzonitrile, C20H15BrN6O] with dimethyl sulfoxide (C2H6OS, two distinct monosolvates), 1,4-dioxane (C4H8O2, the 0.75-solvate) and N,N-dimethylacetamide (C4H9NO, the monosolvate), which exhibit conversion to the same anhydrous etravirine phase upon desolvation, and a stable etravirinium oxalate salt {6-amino-5-bromo-4-(4-cyano-2,6-dimethylphenoxy)-2-[(4-cyanophenyl)amino]pyrimidin-1-ium hemioxalate, C20H16BrN6O+·0.5C2O4 2−} were obtained. The crystal structures were solved by single-crystal X-ray diffraction and analyzed by powder X-ray diffraction, and the intermolecular interactions were explored by Hirshfeld surface analysis. Lattice energies were evaluated using the atom–atom force field Coulomb–London–Pauli (AA CLP) approximation, which distributes the total energy as four separate contributions: Coulombic, polarization, dispersion and repulsion. The formation of the solvates and the oxalate salt was further characterized by thermal analysis and IR spectroscopy.

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