Statistical thermodynamic properties of a new self-condensing vinyl polymerization system

2015 ◽  
Vol 58 (9) ◽  
pp. 1478-1488
Author(s):  
Zuofei Zhao ◽  
Yuanfeng Li ◽  
Ning Yao ◽  
Haijun Wang
Keyword(s):  
Thermodynamic Properties ◽  
Statistical Thermodynamic ◽  
Vinyl Polymerization ◽  
Polymerization System

Estimation of the Thermodynamic Properties of Branched Hydrocarbons

2000 ◽  
Vol 122 (3) ◽  
pp. 147-152 ◽  
Author(s):  
Hui He ◽  
Mohamad Metghalchi ◽  
James C. Keck
Keyword(s):  
Thermodynamic Properties ◽  
Degrees Of Freedom ◽  
Statistical Thermodynamic ◽  
Motion Modes ◽  
Branched Alkanes ◽  
Branched Hydrocarbons ◽  
Wide Range ◽  
On Line ◽  
Kinetic Calculations ◽  
Good Agreement

A simple model has been developed to estimate the sensible thermodynamic properties such as Gibbs free energy, enthalpy, heat capacity, and entropy of hydrocarbons over a wide range of temperatures with special attention to the branched molecules. The model is based on statistical thermodynamic expressions incorporating translational, rotational and vibrational motions of the atoms. A method to determine the number of degrees of freedom for different motion modes (bending and torsion) has been established. Branched rotational groups, such as CH3 and OH, have been considered. A modification of the characteristic temperatures for different motion mode has been made which improves the agreement with the exact values for simple cases. The properties of branched alkanes up to 2,3,4,-trimthylpentane have been calculated and the results are in good agreement with the experimental data. A relatively small number of parameters are needed in this model to estimate the sensible thermodynamic properties of a wide range of species. The model may also be used to estimate the properties of molecules and their isomers, which have not been measured, and is simple enough to be easily programmed as a subroutine for on-line kinetic calculations. [S0195-0738(00)00902-X]

Thermodynamic Properties of Pure and Mixed Thermal Plasmas Over a Wide Range of Temperature and Pressure

2017 ◽  
Vol 140 (3) ◽  
Author(s):  
Omid Askari
Keyword(s):  
Thermodynamic Properties ◽  
Specific Heat ◽  
Fluid Dynamic ◽  
Thermal Plasmas ◽  
Statistical Thermodynamic ◽  
Reference Source ◽  
Degree Of Ionization ◽  
Wide Range ◽  
Self Consistent ◽  
Temperature And Pressure

Chemical composition and thermodynamics properties of different thermal plasmas are calculated in a wide range of temperatures (300–100,000 K) and pressures (10−6–100 atm). The calculation is performed in dissociation and ionization temperature ranges using statistical thermodynamic modeling. The thermodynamic properties considered in this study are enthalpy, entropy, Gibbs free energy, specific heat at constant pressure, specific heat ratio, speed of sound, mean molar mass, and degree of ionization. The calculations have been done for seven pure plasmas such as hydrogen, helium, carbon, nitrogen, oxygen, neon, and argon. In this study, the Debye–Huckel cutoff criterion in conjunction with the Griem’s self-consistent model is applied for terminating the electronic partition function series and to calculate the reduction of the ionization potential. The Rydberg and Ritz extrapolation laws have been used for energy levels which are not observed in tabulated data. Two different methods called complete chemical equilibrium and progressive methods are presented to find the composition of available species. The calculated pure plasma properties are then presented as functions of temperature and pressure, in terms of a new set of thermodynamically self-consistent correlations for efficient use in computational fluid dynamic (CFD) simulations. The results have been shown excellent agreement with literature. The results from pure plasmas as a reliable reference source in conjunction with an alternative method are then used to calculate the thermodynamic properties of any arbitrary plasma mixtures (mixed plasmas) having elemental atoms of H, He, C, N, O, Ne, and Ar in their chemical structure.

Estimation of the Thermodynamic Properties for Branched Hydrocarbons

1999 ◽  
Author(s):  
Hui He ◽  
Mohamad Metghalchi ◽  
James C. Keck
Keyword(s):  
Thermodynamic Properties ◽  
Degrees Of Freedom ◽  
Statistical Thermodynamic ◽  
Motion Modes ◽  
Branched Alkanes ◽  
Branched Hydrocarbons ◽  
Wide Range ◽  
On Line ◽  
Kinetic Calculations ◽  
Good Agreement

Abstract A simple model has been developed to estimate the sensible thermodynamic properties such as Gibbs free energy, enthalpy, heat capacity, and entropy of hydrocarbons over a wide range of temperatures with special attention to the branched molecules. The model is based on statistical thermodynamic expressions incorporating translational, rotational and vibrational motions of the atoms. A method to determine the number of degrees of freedom for different motion modes (bending and torsion) has been established. Branched rotational groups, such as CH3 and OH, have been considered. A modification of the characteristic temperatures for different motion mode has been made which improves the agreement with the exact values for simple cases. The properties of branched alkanes up to 2,3,4-Trimthylpentane have been calculated and the results are in good agreement with the experimental data. A relatively small number of parameters are needed in this model to estimate the sensible thermodynamic properties of a wide range of species. The model may also be used to estimate the properties of molecules and their isomers, which have not been measured, and is simple enough to be easily programmed as a subroutine for on-line kinetic calculations.

The radius of gyration for a ternary self-condensing vinyl polymerization system

2015 ◽  
Vol 58 (12) ◽  
pp. 1875-1883 ◽  
Author(s):  
Xiaozhong Hong ◽  
Zuofei Zhao ◽  
Haijun Wang ◽  
Xinwu Ba
Keyword(s):  
Radius Of Gyration ◽  
Vinyl Polymerization ◽  
Polymerization System

scholarly journals Hydrogen bonding and internal rotation barriers of glycine and its zwitterions (hypothetical) in the gas phase

1992 ◽  
Vol 70 (6) ◽  
pp. 1762-1772 ◽  
Author(s):  
Dake Yu ◽  
David A. Armstrong ◽  
Arvi Rauk
Keyword(s):  
Hydrogen Bonding ◽  
Thermodynamic Properties ◽  
Transition State ◽  
Gas Phase ◽  
Internal Rotation ◽  
Stationary Point ◽  
Local Minimum ◽  
Heat Of Formation ◽  
Statistical Thermodynamic ◽  
Zwitterionic Form

The structures of the major glycine conformers, and several transition state structures, were optimized at HF/6-31G* and HF/6-31 + G* levels of theory and the correlation energies were calculated at MP2/6-31G* and MP2/6-31 + G** levels on these geometries, respectively. The heat of formation of gas phase glycine is calculated to be[Formula: see text]. Thermodynamic properties, [Formula: see text] etc. are calculated as functions of temperature using standard statistical thermodynamic methods. MP2/6-31 + G* optimization was carried out on the zwitterion, found by HF/6-31 + G* optimization to be a local minimum. The results suggest that glycine in the zwitterionic form in the gas phase is not a stationary point. Zwitterionic glycine does not exist in the gas phase.

Low temperature depolymerization from a copper-based aqueous vinyl polymerization system

Polymer ◽  
2012 ◽  
Vol 53 (22) ◽  
pp. 5010-5015 ◽  
Author(s):  
Lingjuan Li ◽  
Xin Shu ◽  
Jin Zhu
Keyword(s):  
Low Temperature ◽  
Vinyl Polymerization ◽  
Polymerization System

Statistical theory for self-condensing vinyl polymerization system with any initial distribution

2013 ◽  
Vol 43 (11) ◽  
pp. 1505-1511 ◽  
Author(s):  
XiaoZhong HONG ◽  
Fang GU ◽  
HaiJun WANG ◽  
XinWu BA
Keyword(s):  
Statistical Theory ◽  
Initial Distribution ◽  
Vinyl Polymerization ◽  
Polymerization System
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