A simple method for estimating vaporization properties of pheromone-like acetates from their molecular structures

1991 ◽  
Vol 56 (4) ◽  
pp. 727-735 ◽  
Author(s):  
Bohumír Koutek ◽  
Michal Hoskovec ◽  
Jan Vrkoč
Keyword(s):  
Close Correlation ◽  
Molecular Structures ◽  
Computational Method ◽  
Vapor Pressures ◽  
Critical Temperatures ◽  
Simple Method ◽  
Evaporative Loss ◽  
Group Contribution Methods ◽  
Experimental Values ◽  
Comparison Of The Results

A simple computational method has been developed to determine vapor pressures of pheromone-like acetates, This input parameters required, i.e. critical temperatures and critical pressures are obtained from the known molecular structures by using group contribution methods. Subsequently, the vapor pressures are estimated by the three parameter corresponding states equation of Lee and Kesler. The validity of this approach was tested on a homogeneous experimental material (eleven C10 to C16 acetates) by standard methods of statistical analysis, as well as by comparison of the results with corresponding experimental data. When compared with GC based experimental values, the estimated vapor pressures show mean relative error ±10%, achieving thus a better accuracy than other experimental methods when compared among themselves. A close correlation, viz. In t1/2 = -0.294 In P + 1.82 (r = 0.9986) has been found between first order half-lives for evaporative loss of acetates from rubber septa and calculated vapor pressures.

Ability of Naphthoquinondiazide Photoresists to Exothermic Decomposition

2020 ◽  
pp. 90-96
Author(s):  
A.N. Shushpanov ◽  
◽  
A.Ya. Vasin ◽  
V.M. Raykova ◽  
G.G. Gadzhiev ◽  
...  
Keyword(s):  
Convective Heat Exchange ◽  
Inert Atmosphere ◽  
Necessary Condition ◽  
Critical Temperatures ◽  
Good Convergence ◽  
Measuring Devices ◽  
Explosive Transformation ◽  
Exothermic Decomposition ◽  
Experimental Approaches ◽  
Experimental Values

The article considers two intermediate products of positive photoresists (1,2-naphthoquinonediazide-(2)-5-sulfonic acid of monosodium salt — Dye M and 1,2-naphthoquinonediazide-(2)-5-sulfochloride — Dye N2) from the standpoint of the tendency to explosive transformation. The experimental values of flash points determined on the OTP setup were 130 °C for Dye M and 95 °C for Dye N2. These values are close to the temperatures of the beginning of intensive exothermic decomposition (132 and 111 °C, respectively) obtained by thermogravimetric analysis. In addition, this analysis showed the presence of exothermic peaks in the studied samples both in the air and in an inert atmosphere of helium, which is a necessary condition for the manifestation of a tendency to explosive transformation. To confirm the possibility of explosive transformation, the flash points of substances were also determined by the calculation method according to the formula, which is a consequence of the problem of thermal explosion during convective heat exchange with the environment, and gave a result close to the experimental one (the values were 138 and 105 °C, respectively). For this calculation the following was used: the kinetic parameters determined by the Kissinger method, the values of the density of substances determined on an automatic pycnometer, as well as the values of the heat of explosive transformation obtained with the help of the Real computer thermodynamic program. The research results confirming the tendency of the investigated compounds to explosive transformation, as well as the critical temperatures, exceeding which is unacceptable, were transferred to the production of FGUP GNTs NIOPIK to create a safe technological process, safe storage and transportation conditions. Considering the accuracy of the measuring devices, the process temperature should not exceed 125 °C for Dye M and 90 °C for Dye N2. The conducted studies and calculations show that the computational and experimental approaches have good convergence, give values in a close temperature range, and increase the reliability of the obtained results.

Particle entropy and depairing in hot nuclei

2016 ◽  
Vol 25 (11) ◽  
pp. 1650093 ◽  
Author(s):  
J. Dhivya Saranya ◽  
N. Boomadevi ◽  
T. R. Rajasekaran
Keyword(s):  
Single Particle ◽  
Mass Region ◽  
Shell Closure ◽  
Critical Temperatures ◽  
Level Densities ◽  
Hot Nuclei ◽  
Pairing Correlations ◽  
Experimental Values ◽  
Low Entropy ◽  
Interesting Analogy

The nuclear level densities and single particle entropies are predicted for nuclei in the mass region [Formula: see text] within a framework of statistical theory of hot nuclei method. In this method, particle-number and energy conservation as well as nuclear pairing correlations are included in the partition function of grand canonical ensemble. The suppression of pairing correlations is distinctly noticed in temperature dependence of entropies between the critical temperatures [Formula: see text] MeV and [Formula: see text] MeV for [Formula: see text], [Formula: see text] and [Formula: see text] isotopes of the elements. These structural thermodynamic entropies are interpreted as a remarkable signature of the superfluid to normal phase transition connected to the vanishing of pairing gap. The calculated level densities are compared with recent experimental values. In addition, the single particle entropy of intermediate-mass nuclei is depicted as half of the entropy of mid-shell nuclei in the rare-earth region. As a consequence, the [Formula: see text] shell closure of [Formula: see text]V carries low entropy at low excitation energy presents an interesting analogy to the [Formula: see text] shell closure of [Formula: see text]Ni. Merely, in the case of odd–even [Formula: see text] has higher entropy than the even–even [Formula: see text] nucleus.

scholarly journals A Simple Method to Determine Critical Coagulation Concentration from Electrophoretic Mobility

2020 ◽  
Vol 4 (2) ◽  
pp. 20 ◽  
Author(s):  
Marco Galli ◽  
Szilárd Sáringer ◽  
István Szilágyi ◽  
Gregor Trefalt
Keyword(s):  
Electrophoretic Mobility ◽  
Dlvo Theory ◽  
Computational Method ◽  
Particle Aggregation ◽  
Critical Coagulation Concentration ◽  
Simple Method ◽  
Interparticle Forces ◽  
Mobility Data ◽  
Key Parameter ◽  
Multivalent Electrolytes

Critical coagulation concentration (CCC) is a key parameter of particle dispersions, since it provides the threshold limit of electrolyte concentrations, above which the dispersions are destabilized due to rapid particle aggregation. A computational method is proposed to predict CCC values using solely electrophoretic mobility data without the need to measure aggregation rates of the particles. The model relies on the DLVO theory; contributions from repulsive double-layer forces and attractive van der Waals forces are included. Comparison between the calculated and previously reported experimental CCC data for the same particles shows that the method performs well in the presence of mono and multivalent electrolytes provided DLVO interparticle forces are dominant. The method is validated for particles of various compositions, shapes, and sizes.

Study of Afterburning in Solid Rocket Booster Jet: Towards a Model for Afterburning in Large Eddy Simulations

2014 ◽  
Author(s):  
Adèle Poubeau ◽  
Roberto Paoli ◽  
Daniel Cariolle
Keyword(s):  
Three Dimensional ◽  
Axial Direction ◽  
Large Eddy Simulations ◽  
Chemical Mechanism ◽  
Computational Domain ◽  
Time Step ◽  
Simple Method ◽  
Large Eddy ◽  
Solid Rocket ◽  
Comparison Of The Results

This paper focuses on two decisive steps towards Large Eddy Simulation of a solid rocket booster jet. First, three-dimensional Large Eddy Simulations of a non-reactive booster jet including the nozzle were obtained at flight conditions of 20 km of altitude. A particularly long computational domain (400 nozzle exit diameters in the jet axial direction) was simulated, thanks to an innovative local time-stepping method via coupling multi instances of a fluid solver. The dynamics of the jet is analysed and comparison of the results with previous knowledge validates the simulations and confirms that this computational setup can be applied for Large Eddy Simulations of a reactive booster jet. The second part of this paper details the implementation of a simple method to study the hot plume chemistry. Despite its limitations, it is accurate enough to observe the various steps of the chemical mechanism and assess the effect of uncertainties of the rate parameters on chlorine reactions. It was also used to reduce the set of chemical reactions into a short scheme involving a minimum of species and having a limited impact on the physical time step of the Large Eddy Simulations.

Turbulent Heat Transfer in a Backward-Facing Step Flow Using a Non-Linear k-ε Model

2002 ◽  
Author(s):  
Marcelo Assato ◽  
Marcelo J. S. de Lemos
Keyword(s):  
Heat Transfer ◽  
Turbulent Heat Transfer ◽  
Turbulent Heat ◽  
Backward Facing Step ◽  
Simple Method ◽  
Wall Functions ◽  
Non Linear ◽  
Standard Linear ◽  
Experimental Values ◽  
Better Than

This work presents numerical results for heat transfer in turbulent flow past a backward-facing step. It is shown that nonlinear k-ε models perform better than their linear counterparts when simulations are compared with experimental values. Wall functions are used for simplicity of the simulations. The finite-volume technique is employed for discretizing the transport equation set on a non-orthogonal grid system. The SIMPLE method is used for correcting the pressure field. Results for the reattachment length using the non-linear model are closer to the experimental values when compared with similar calculations using the standard linear closure.

Tests of second-generation and third-generation density functionals for electron affinities of the alkylthio radicals

2014 ◽  
Vol 13 (04) ◽  
pp. 1450030 ◽  
Author(s):  
Aifang Gao ◽  
Aiguo Li
Keyword(s):  
Dft Method ◽  
Absolute Error ◽  
Molecular Structures ◽  
Basis Set ◽  
Density Functionals ◽  
Electron Affinities ◽  
Generalized Gradient ◽  
Experimental Values ◽  
P Type ◽  
Good Agreement

The molecular structures and electron affinities of the R – S / R – S -( R = CH 3, C 2 H 5, n- C 3 H 7, n- C 4 H 9, n- C 5 H 11, i- C 3 H 7, i- C 4 H 9, t- C 4 H 9) species have been studied using 17 pure and hybrid density functionals (five generalized gradient approximation (GGA) methods, six hybrid GGAs, one meta GGA method and five hybrid meta GGAs). The basis set used in this work is of double-ζ plus polarization quality with additional diffuse s- and p-type functions, denoted by DZP++. The geometries are fully optimized with each DFT method and discussed. Harmonic vibrational frequencies are found to be within 3.5% of available experimental values for most functionals. Three different types of the neutral-anion energy separations have been presented. The theoretical electron affinities of alkylthio radicals are in good agreement with the experiment data. The M06 method is very good for the adiabatic electron affinity calculations, and the average absolute error is 0.0439 eV. The HCTH method performs better for EA prediction. The M06-HF, mPWPW91, VSXC and B98 are also reasonable. The most reliable adiabatic electron affinities are predicted to be 1.864 eV ( CH 3 S ), 1.946 eV ( C 2 H 5 S ), 1.959 eV (n- C 3 H 7 S ), 1.970 eV (n- C 4 H 9 S ), 1.982 eV (n- C 5 H 11 S ), 2.053 eV (i- C 3 H 7 S ), 1.991 eV (i- C 4 H 9 S ) and 2.100 eV (t- C 4 H 9 S ) at the M06/DZP++ level of theory, respectively.

THEORETICAL ASPECTS OF THE FIELD INDUCED SUPERCONDUCTIVITY IN POLYACENES AND C60

2002 ◽  
Vol 16 (11n12) ◽  
pp. 1547-1551
Author(s):  
S.-L. DRECHSLER ◽  
G. PAASCH ◽  
J. MÁLEK ◽  
S. V. SHULGA ◽  
H. ESCHRIG ◽  
...  
Keyword(s):  
Tight Binding ◽  
Band Structure Calculation ◽  
Full Potential ◽  
Coupling Constant ◽  
Phonon Coupling ◽  
Critical Temperatures ◽  
Binding Model ◽  
Electron Phonon Coupling ◽  
Strong Coulomb ◽  
Experimental Values

The electronic structure and the superconductivity in field-doped polyacenes are considered. Within a modified Thomas–Fermi approach for typical experimental values of the surface charge density the injected charge is confined to a monolayer. The electron–phonon coupling constant for internal modes λintra is estimated using the work of Devos and Lanoo (Ref. 4) and the density of states N(0) estimated from a 2D tight-binding model derived from a full potential LDA band structure calculation for bulk anthracene. The empirical values of the Coulomb pseudopotentials are significantly enhanced. The strong Coulomb interaction is considered as a key quantity which determines the large differences in the critical temperatures achieved for n-doped polyacenes and C 60.

scholarly journals Critical and co-operative phenomena. V. Specific heats of solids and liquids

1940 ◽  
Vol 174 (956) ◽  
pp. 102-109 ◽  
Keyword(s):  
Free Energy ◽  
Thermal Expansion ◽  
Quantum Effects ◽  
Dense Gas ◽  
Critical Temperatures ◽  
Simple Method ◽  
Specific Heats ◽  
Lennard Jones ◽  
Boiling Points ◽  
Satisfactory Theory

In the first two papers in this series (Lennard-Jones and Devonshire 1937-8) we developed a simple method of calculating the free energy of a dense gas or a liquid in terms of interatomic forces. We used this to calculate critical temperatures and also vapour pressures and boiling-points. In later papers (Lennard-Jones and Devonshire 1939) we showed that the model used in the earlier papers was more appropriate to a solid than to a liquid, and that to obtain a satisfactory theory for a liquid we must modify it by introducing the concept of disorder. In this way we were able to account satisfactorily for the phenomenon of melting. In this paper we propose to use the expression for the free energy obtained in the earlier papers to calculate the specific heats of solids and liquids, and also the coefficients of thermal expansion and compressibilities. As before, we confine ourselves to the case when quantum effects are negligible.

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