Nist webook water coefficient of thermal expansion

#NIST WEBOOK WATER COEFFICIENT OF THERMAL EXPANSION PLUS#
#NIST WEBOOK WATER COEFFICIENT OF THERMAL EXPANSION WINDOWS#

Xu, ZF Lin, MC 'Ab initio kinetics for the unimolecular reaction C6H5OH -> CO+C5H6.' J. Tsang, Wing 'Ring-expansion reactions in the thermal decomposition of tert-butyl-1,3-cyclopentadiene.' J. 'Water clusters on graphite: Methodology for quantum chemical A priori prediction of reaction rate constants.' J. Lee, J Bozzelli, JW 'Thermochemical and kinetic analysis of the allyl radical with O-2 reaction system.' Proc. 'A theoretical and experimental kinetic study of phenyl radical addition to butadiene.' Proc. Li, J Kazakov, A Dryer, FL 'Experimental and numerical studies of ethanol decomposition reactions.' J. 'Computational study of the HCCO+NO reaction: ab initio MO/vRRKM calculations of the total rate constant and product branching ratios.' J. Tokmakov, IV Moskaleva, LV Paschenko, DV et al.

#NIST WEBOOK WATER COEFFICIENT OF THERMAL EXPANSION PLUS#

Lee, J Bozzelli, JW 'Reaction of H plus ketene to formyl methyl and acetyl radicals and reverse dissociations.' Int. 29, Published: 2002 (2002).Д«ryukov, MG Kostina, SA Knyazev, VD 'Kinetics of the unimolecular decomposition of the C2Cl3 radical.' J. Lindstedt, RP Rizos, KA 'The formation and oxidation of aromatics in cyclopentene and methyl-cyclopentadiene mixtures.' Proc. Lee, JW Chen, CJ Bozzelli, JW 'Thermochemical and kinetic analysis of the acetyl radical (CH3C center dot O)+O-2 reaction system.' J. Knyazev, VD Tsang, W 'Chemically and thermally activated decomposition of secondary butyl radical.' J. Tsang, W Bedanov, V Zachariah, MR 'Master equation analysis of thermal activation reactions: Energy-transfer constraints on falloff behavior in the decomposition of reactive intermediates with low thresholds.' J. 'Master equation analysis of thermal activation reactions - reversible isomerization and decomposition.' J. The ChemRate program has been used by a variety of researchers over the last 15-20 years.Д«edanov, V.

#NIST WEBOOK WATER COEFFICIENT OF THERMAL EXPANSION WINDOWS#

Data exchange between other Windows applications (Word, Excel, Access, etc.) by.

Graphical presentation of data including 3D view.

Compute Lenard-Jones parameters from critical T and P.

Find internal rotors and compute moments of inertia.

Possibility to define collisional parametersД«etween any pair of collision participants. Standard heat of formation, frequencies, external and internal rotations, collision

Creates and accesses the database of components and reactions.

Easy to build time-dependent distribution functions, rate constants, and concentration.

Compare computed results with experimental data.

Calculates thermodynamic properties and rate constants from Gaussian file.

Simple treatment of bimolecular reactions.

Compute thermofunctions ( C p, О” SВ°, О” HВ°, pK, etc.) at any temperature.

Carry out calculations with any initial distribution.

Calculates steady state rate constant as well as

Treats multichannel reactions including chemical activation processes under equilibriumДЄnd non-equilibrium conditions.

Determines specific rate constants on the basis of RRKM theory.

Calculates high pressure rate constants of all unimolecular reactions.

A 104, 10747-10765 (2000).ДЇlow Sheet for The Calculation of Unimolecular Reactions

Knyazev, VD Tsang, W 'Chemically and thermally activated decomposition of secondary butyl radical.' J.

Tsang, W Bedanov, V Zachariah, MR 'Master equation analysis of thermal activation reactions: Energy-transfer constraints on falloff behavior in the decomposition of reactive intermediates with low thresholds.' J.

A description of the some of the methodology can be found in The basis for ChemRate was developed about 20 years ago in 1995-1996. The time evolution of the population of each the species in the system is described by the master equation. The collision energy transfer probabilities are taken in the standard form of an 'exponential down' model. The microscopic rate coefficients k(E) are calculated by using RRKM theory. Alternatively, analytical expression with three parameters can be used for k(E). The density and sum of states are calculated using direct count or Whitten-Rabinovitch algorithms with vibration frequencies and moments of inertia as input parameters. Systems of high complexity involving reversible isomerization, decomposition and thermal and chemical activation can be considered.

The ChemRate program package enables one to calculate time-dependent and steady-state rate coefficients at different temperatures and pressures. Vladimir Mokrushin, Vladimir Bedanov, Wing Tsang, Michael R.

Nist webook water coefficient of thermal expansion