A simple and reliable method for prediction of flash point of alcohols based on their elemental composition and structural parameters

Keshavarz, Mohammad Hossein; Jafari, Mohammad; Kamalvand, Mohammad; Karami, Akram; Keshavarz, Zahra; Zamani, Ahmad; Rajaee, S.

doi:10.1016/j.psep.2016.01.018

Cited by 30 publications

(10 citation statements)

References 43 publications

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“…It was indicated that flammability characteristics and phase transition of organic compounds depend of elemental composition and the contribution of some molecular fragments, which are related to intra‐ and intermolecular interactions . A careful examination of the char yield of many polymers revealed that the elemental composition as well as the specific structural parameters can be used to construct two new models.…”

Section: Resultsmentioning

confidence: 99%

A Simple Method for the Reliable Prediction of Char Yield of Polymers

Atabaki

Keshavarz

Bastam

2017

Zeitschrift anorg allge chemie

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Two simple models are introduced to predict the char yield of different polymers. The first model is based on the basis of the number of some atoms in the repeat units that may contain chemical groups/moieties such as methyl, phenyl, carbonyl, ether, amide, and ester. The second model uses some molecular fragments beside elemental composition to derive more reliable correlation. In contrast to available Quantitative Structure -Property Relationships (QSPR) methodology, there is no need to use complex molecular descriptors, 1049 computer codes and expert users. Two models were constructed on the basis of the measured char yield of 111 polymers and compared with the predicted results of group additivity method. The root mean square (RMS) deviations of the first and second models are 12.6 and 7.2, which are lower than those predicted by two group additivity methods, i.e. 16.3. The new models were tested for 11 new synthesized polymers, where the RMS values are lower than those obtained by group additivity method.

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Section: Resultsmentioning

confidence: 99%

A Simple Method for the Reliable Prediction of Char Yield of Polymers

Atabaki

Keshavarz

Bastam

2017

Zeitschrift anorg allge chemie

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“…R 2 shows that if regression accounts for the variation of data points or not. [19c], The RMSE shows the precision of the model in different datasets . Further explanation of these parameters has been demonstrated elsewhere .…”

Section: Methodsmentioning

confidence: 99%

A Simple Correlation for Assessment of the Shock Wave Energy in Underwater Detonation

Keshavarz

Bagheri

2019

Zeitschrift anorg allge chemie

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Assessment of underwater detonation (explosion) is important for industrial purposes such as blasting cut of old warship, blasting droll and decoupled charge of blast underwater. Calculation of the shock wave energy requires several expensive experimental data such as the shock wave pressure and the representative time of the process. This work introduces a simple method for reliable prediction of the shock wave energy of composite explosives containing aluminum (Al) and/or ammonium perchlorate (AP), which show non-ideal behavior. This method is based on the composition, loading density and the ratio of R/m 1/3 , where R is the distance between the pressure gauge and IntroductionIt is essential to develop reliable predictive methods for assessment of different properties of composite explosives before their testing due to the difficulty, danger, and expenditure of experimental methods. [1] Theoretical and semi-empirical methods help the engineers to develop suitable composition having complementary properties of performance. [2] For composite explosives containing aluminum (Al) and/or ammonium perchlorate (AP) secondary reactions occur between detonation products and the chemical reaction zone spreads because there is the physical separation of fuel and oxidizer. Thus, they cannot be described by the steady-state detonation calculations and the partial equilibrium or consumption of a fraction of Al/ AP should be considered. [3] Modeling of non-ideal behavior is much more complicated because it requires incorporation of reaction kinetics into fluid-flow equations (e.g. Wood and Kirkwood model). Zhang and Chang [4] adjusted the parameter k in the Becker-Kistiakowsky-Wilson equation of state (BKW-EOS) to obtain detonation pressure and velocity for Al explosives. Several semi-empirical models have also been developed to predict the performance of ideal explosives and non-ideal explosives containing Al [5] and ammonium nitrate (AN). [3c] Underwater detonation (explosion) is important for industrial purposes such as blasting cut of old warship, blasting droll and decoupled charge of blast underwater. Since there is a difference of energy construction between the explosion in air and in water, distribution forms of energy of explosives reacting underwater are one of the main indexes evaluating explosives output performance. Initiation position, manner, alu-

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“…coefficient of determination (R 2 ), mean absolute percentage error (MAPE), and root mean squared error (RMSE). R 2 reveals whether or not regression accounts for the variation of data points: if the model accounts for all of the variations, R 2 is 1.0, Copyright © 2017 Institute of Industrial Organic Chemistry, Poland but if none of the variations are accounted for by the model, R 2 is zero [17,19]. MAPE provides an intuitive way of judging the extent of errors [20] and can be considered as a measure of the model's accuracy.…”

Section: Methodsmentioning

confidence: 99%

A Simple Method for Calculating the Detonation Pressure of Ideal and Non-Ideal Explosives Containing Aluminum and Ammonium Nitrate

Keshavarz¹,

Jafari²

2017

Cent. Eur. J. Energ. Mater.

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A general and simple method has been developed for calculating the detonation pressure of different kinds of ideal and non-ideal explosives containing aluminum (Al) and ammonium nitrate (AN). The new model can be applied to CHNO and CHNOFCl explosives in pure form or as mixtures as well as non-ideal mixed explosives including Al and AN. It can also be used for different plastic bonded explosives (PBXs). There is no need for any prior knowledge about the measured or calculated properties of the explosive. The only data needed are the standard enthalpy of formation and the loading density of the desired explosive. The predicted detonation pressures were compared with other predictive methods and outputs of BKWS-EOS, in both full and partial equilibrium. Different statistical parameters as well as cross validation parameters showed that the new model is precise, accurate, well-defined, and robust for predicting the detonation pressures of CHNOFCl(Al/AN) energetic materials.

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A simple and reliable method for prediction of flash point of alcohols based on their elemental composition and structural parameters

Cited by 30 publications

References 43 publications

A Simple Method for the Reliable Prediction of Char Yield of Polymers

A Simple Method for the Reliable Prediction of Char Yield of Polymers

A Simple Correlation for Assessment of the Shock Wave Energy in Underwater Detonation

A Simple Method for Calculating the Detonation Pressure of Ideal and Non-Ideal Explosives Containing Aluminum and Ammonium Nitrate

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