The Static Dielectric Constants of the Liquified Fluoromethanes

1973 ◽  
Vol 51 (10) ◽  
pp. 1497-1503 ◽  
Author(s):  
Peter Tremaine ◽  
Maurice G. Robinson
Keyword(s):  
Gas Phase ◽  
Experimental Error ◽  
Dielectric Constants ◽  
Lattice Vibrations ◽  
Melting Points ◽  
Boiling Points ◽  
Molar Polarization ◽  
Static Dielectric Constants ◽  
Onsager Equation ◽  
Dipole Correlation

The static dielectric constants of CF4, CHF3, CH2F2, and CH3F have been measured at temperatures ranging from their melting points to their normal boiling points. The molar polarization of CF4 agrees with that of the gas phase to within experimental error. The deviation of the dielectric constants of the polar fluoromethanes from the values predicted by the Onsager equation cannot be fully due to their non-spherical shape.It is postulated that although a significant parallel dipole correlation may be present in each fluoromethane, the polarization resulting from the liquid lattice vibrations, may account for much, or all, of the effect in CH3F and CH2F2.

Solvent and temperature effects on the tautomerization of a carbonitrile molecule: A conductor-like polarizable continuum model (CPCM) study

2021 ◽  
Vol 20 (1) ◽  
pp. 59-68
Author(s):  
Zohreh Khanjari ◽  
Bita Mohtat ◽  
Reza Ghiasi ◽  
Hoorieh Djahaniani ◽  
Farahnaz Kargar Behbahani
Keyword(s):  
Gas Phase ◽  
Solvent Effects ◽  
Continuum Model ◽  
Solvent Polarity ◽  
Polarizable Continuum Model ◽  
Dielectric Constants ◽  
Frontier Orbitals ◽  
Reaction Field ◽  
Polarizable Continuum ◽  
Homo Lumo

This research examined the effects of solvent polarity and temperature on the tautomerization of a carbonitrile molecule at CAM-B3LYP/6-311G (d,p) level of theory. The selected solvents were n-hexane, diethyl ether, pyridine, ethanol, methanol, and water. The solvent effects were examined by the self-consistent reaction field theory (SCRF) based on conductor-like polarizable continuum model (CPCM). The solvent effects were explored on the energy barrier, frontier orbitals energies, and HOMO-LUMO gap. Dependencies of thermodynamic parameters (ΔG and ΔH) on the dielectric constants of solvents were also tested. Specifically, the temperature dependencies of the thermodynamics parameters were studied within 100–1000 K range. The rate constant of the tautomerism reaction was computed from 300 to 1200 K, in the gas phase.

DIELECTRIC CONSTANT AND SEEBECK COEFFICIENT FOR SEMICONDUCTORS: THERMODYNAMIC AND DFT STUDIES

2013 ◽  
Vol 12 (06) ◽  
pp. 1350057 ◽  
Author(s):  
HSIU-YA TASI ◽  
CHAOYUAN ZHU
Keyword(s):  
Boundary Condition ◽  
Dielectric Constant ◽  
Seebeck Coefficient ◽  
Gas Phase ◽  
Present Method ◽  
Dielectric Constants ◽  
Semiconductor Materials ◽  
Electronic Polarizability ◽  
Seebeck Coefficients ◽  
Good Agreement

Dielectric constants and Seebeck coefficients for semiconductor materials are studied by thermodynamic method plus ab initio quantum density functional theory (DFT). A single molecule which is formed in semiconductor material is treated in gas phase with molecular boundary condition and then electronic polarizability is directly calculated through Mulliken and atomic polar tensor (APT) density charges in the presence of the external electric field. This electronic polarizability can be converted to dielectric constant for solid material through the Clausius–Mossotti formula. Seebeck coefficient is first simulated in gas phase by thermodynamic method and then its value divided by its dielectric constant is regarded as Seebeck coefficient for solid materials. Furthermore, unit cell of semiconductor material is calculated with periodic boundary condition and its solid structure properties such as lattice constant and band gap are obtained. In this way, proper DFT function and basis set are selected to simulate electronic polarizability directly and Seebeck coefficient through chemical potential. Three semiconductor materials Mg 2 Si , β- FeSi 2 and SiGe are extensively tested by DFT method with B3LYP, BLYP and M05 functionals, and dielectric constants simulated by the present method are in good agreement with experimental values. Seebeck coefficients simulated by the present method are in reasonable good agreement with experiments and temperature dependence of Seebeck coefficients basically follows experimental results as well. The present method works much better than the conventional energy band structure theory for Seebeck coefficients of three semiconductors mentioned above. Simulation with periodic boundary condition can be generalized directly to treat with doped semiconductor in near future.

Static dielectric constants of the N,N-dimethylformamide/2-methoxyethanol solvent system at various temperatures

1992 ◽  
Vol 70 (12) ◽  
pp. 2895-2899 ◽  
Author(s):  
Fulvio Corradini ◽  
Luigi Marcheselli ◽  
Lorenzo Tassi ◽  
Giuseppe Tosi
Keyword(s):  
Liquid State ◽  
Specific Interaction ◽  
Solvent System ◽  
Liquid Mixtures ◽  
Dielectric Constants ◽  
Empirical Equations ◽  
Binary Liquid ◽  
Fraction Mixture ◽  
Static Dielectric Constants ◽  
Formation Of Complexes

Measurements of static dielectric constants (ε) have been made for binary liquid mixtures of N,N-dimethylformamide (DMF)/2-methoxyethanol (ME) at 19 temperatures ranging from −10 to +80 °C. Some empirical equations of the type ε = ε(T), ε = ε(X1), and ε = ε(T,X1) have been applied to check their validity. The εE values, which refer to the deviation of the dielectric constants of the binaries from the values arising from mole fraction mixture law, have been calculated. Deviations from ideal behaviour have been found to be positive at all temperatures. The positive εE values are attributed to a specific interaction between unlike molecules, which leads to the formation of complexes between DMF and ME in the liquid state. These nDMF•mME complex moieties were found to have the stoichiometric ratios 2:1, 1:1, and 1:2 in the temperature range of −10 to +80 °C.

Properties relating to critical phenomena in the acetic anhydride – acetone – carbon disulfide system

1970 ◽  
Vol 48 (6) ◽  
pp. 904-909 ◽  
Author(s):  
A. N. Campbell ◽  
E. M. Kartzmark
Keyword(s):  
Acetic Anhydride ◽  
Carbon Disulfide ◽  
General Rule ◽  
Dielectric Constants ◽  
Excess Volumes ◽  
Solution Temperature ◽  
Critical Solution Temperature ◽  
Heats Of Mixing ◽  
Upper Critical Solution Temperature ◽  
Molar Polarization

The following physical properties of the acetic anhydride – acetone – carbon disulfide system have been investigated: congruent compositions, excess volumes, dielectric constants. For the system acetone – carbon disulfide, the excess volumes and the molar polarizations are much greater than those required by the mixture rule. From this we deduced that this system is very non-ideal and might, at a suitable temperature, form two layers; two liquid layers did indeed form at −73 °C, the upper critical solution temperature occurring somewhere between this temperature and 0 °C. We offer it as a general rule that, if the deviation from additivity of molar polarization is large and positive, two layers will form at a sufficiently low temperature, provided that solid phases do not intervene. This deduction becomes almost a certainty if large positive deviations from additivity of molar volume and large positive heats of mixing are also present.

A first-principles study of the effects of different Al constituents on Ga1−xAlxN nanowires

2016 ◽  
Vol 30 (30) ◽  
pp. 1650217 ◽  
Author(s):  
Sihao Xia ◽  
Lei Liu ◽  
Yike Kong ◽  
Honggang Wang ◽  
Meishan Wang
Keyword(s):  
Optical Properties ◽  
Band Structure ◽  
Plane Wave ◽  
First Principles ◽  
Formation Energy ◽  
High Energy ◽  
Dielectric Constants ◽  
Interesting Phenomenon ◽  
Densities Of States ◽  
Static Dielectric Constants

In order to investigate the influences of different Al constituents on Ga[Formula: see text]Al[Formula: see text]N nanowires, the formation energy, stability, band structure, densities of states and optical properties of Ga[Formula: see text]Al[Formula: see text]N nanowires with different Al constituents are calculated using first-principles plane-wave ultrasoft pseudopotential method. Results show that Ga[Formula: see text]Al[Formula: see text]N nanowires become more stable with increasing Al constituent. Bandgap of Ga[Formula: see text]Al[Formula: see text]N nanowires increases as the Al constituent increases but with a lower amplification compared with bulk Ga[Formula: see text]Al[Formula: see text]N. The peaks of static dielectric constants show a decreasing trend and move towards high-energy side as Al constituent increases. The absorption of Ga[Formula: see text]Al[Formula: see text]N nanowires shows an interesting phenomenon that it firstly increases and then decreases slightly as the Al constituent increases. Reflectivity of Ga[Formula: see text]Al[Formula: see text]N nanowires is much smaller than that of the bulk. The optical properties of Ga[Formula: see text]Al[Formula: see text]N nanowires show a blueshift effect as Al composition increases. According to these calculations, it is found that Ga[Formula: see text]Al[Formula: see text]N nanowires are appropriate to be applied into photoelectric detecting materials by adjusting the Al constituent of Ga[Formula: see text]Al[Formula: see text]N nanowires.

A method for estimating the boiling points of organic compounds from their melting points

Chemosphere ◽  
1995 ◽  
Vol 31 (4) ◽  
pp. 3001-3008 ◽  
Author(s):  
Andrea E. Walters ◽  
Paul B. Myrdal ◽  
Samuel H. Yalkowsky
Keyword(s):  
Organic Compounds ◽  
Melting Points ◽  
Boiling Points
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