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Report: Applying reaction calorimetry for studying reaction kinetics, June 2023 09.06.2023 22:17

New preprint is now available for downloading. We believe it will be useful for the users of reaction calorimetry that are involved, e.g., in studying reaction kinetics, chemical engineering, reactive hazard assessment, and so on.

Kossoy, Yu. Akhmetshin, Applying reaction calorimetry for studying reaction kinetics, Report, June 2023
       DOI: 10.13140/RG.2.2.34879.28320


Reaction calorimetry (RC) is a powerful experimental method, widely used for the reaction hazard assessment, in chemical engineering for chemical processes design, and in other fields.
One important advantage of the RC is that this method is very useful for studying the kinetics of synthesis reactions and other types of reactions.
We reviewed the theoretical foundations of the RC in a recent article (see 26), the purpose of this report is to demonstrate in more detail the use of this method for kinetic studies.
In fact, the report was written about 10 years ago, but we think that its topic remains relevant and useful. The material is based on the results of a study of the esterification reaction between methanol and acetic anhydride.

CISP Newsletter N 23 06.06.2023 18:40

In this issue of the CISP Newsletter, we  take a closer look at the latest, greatly expanded version of the ARKS HA (Advanced Reaction Kinetics Simulation - Hazard Assessment) program, which replaces the ReRank program that was developed many years ago.

Cumulative news 11.05.2023 18:26

We didn't add any news for quite a long time and this is the collection of news for this period.

1. New issues of CISP Newsletters N 19 - 22 have been published. They cover several important topics:

- N 22: Applying DSC for Reaction Kinetics study. Some thoughts about planning experiments

- N 21: Some thoughts about statistical evaluation of the results of kinetic analysis
When studying kinetics, it is necessary to evaluate the accuracy of the results. This comes down to estimating the errors of the model parameters and assessing the quality of the model used to fit the data by applying certain statistical methods. Due to the specificity of the results of kinetic experiments, the well-known and rather simple to use methods turn out to be inapplicable. One of the main reasons is that in many cases the results of a kinet-ic experiment are represented not by a series of point measurements, but by the so-called time series or, more simply, by kinetic curves that represent the change of some characteristic quantity in time. Neglect-ing this feature leads to unreliable or even completely wrong results. Our aim here is to draw attention to this serious problem and to discuss possible solutions.

- N 20: A short Guide to Calibration of DTA instruments
This Newsletter originates from the request to explain how to work with pure DTA data, when only the difference between sample and reference temperatures is available as a differential response. Sometimes, this is enough to get a rough preliminary idea about the transformations in the sample. For more detailed information, especially when the goal of the study is to obtain the kinetics of a chemical reaction, data on the amount and dynamics of energy release are mandatory. Therefore, the researcher eventually comes to the necessity of calibration. Although this topic is well known, it seemed not unreasonable to give brief recommendations on DTA calibration. 

- N 19: Kinetics-based simulation - the key to solving the scaling problem
In this newsletter, we want to discuss the benefits of math simulation based on the kinetic reaction model as the most versatile scaling method for developing various chemical processes. The general scheme is given and the methodical aspects of the individual stages of the study are briefly considered. The application of the technique is illustrated by a number of practical examples. Finally, the structure and main characteristics of the corresponding domain-specific software are presented. The material is based on the original developments of CISP Ltd and many years of experience in the practical application of the proposed methodology.

2. Two articles have been published by our experts:
-  A. Kossoy, Effect of thermal inertia-induced distortions of DSC data on the correctness of the kinetics evaluated. J. of Thermal Analysis and Calorimetry, V.143, p. 599–608 (2021)
-  A. Kossoy, Reaction calorimetry: Main types, simple theory, and application for kinetic study — A review. Process Safety Progress, (2023)

3. The forrlowing updates of the TSS-ARKS software have been released:
- ARKS TA 1.2.5
- ARKS AC 1.3.15
- ARKS IK 1.0.5
- ARKS FK 1.2.5
- ARKS CK 1.2.0
- ARKS TE 1.0.0 - the new significatly enhanced software for simulation of thermal explosion simulation
- ARKS DConv 1.0.3

New version of ARKS AC is available 31.12.2021 00:32

New ARKS AC 1.3 version is now available. It has many new features that can be found on the AC Version history page.

CISP Newsletters 16 - 18 06.10.2021 00:00

New issues of our CIPS Newsletters are available:

Newsletter 16 "ARKS TE software - purpose and features "
We start to introduce TSS-ARKS applications that support the simulation-based approach, in mode details. Such is the purpose of this and some of the following Newsletters.  The first issue is about the ARKS TE software. 

Newsletter 17  "Example of kinetic analysis of complex thermogravimetry data"  

This Newsletter is in fact the answer to  a question from one of our colleagues: "How to apply the Master Plot method to determine the reaction mechanism of biomass decomposition?" The question concerned the results of thermogravimetric experiments at several heating rates.  The data under consideration represent a  case of a complex reaction when  the Master Plot method is completely inapplicable.  In such complex cases, two approaches to kinetics evaluation can be applied-isoconversional (model free) and model-based. As the model-
based approach is much more versatile and efficient, we demonstrate here what can be done by the model-based method for evaluation of complex kinetics from TG.

Newsletter 18  "Convenient way to take a closer look at TSS-ARKS software"

It can be of interest for the visitors of CISP site to learn how to get acquainted with the 
software without wasting a lot of time. The new TSS-ARKS software line, which CISP began offering about two years ago, has a very useful feature - all the applications are supported by the video lessons that help a user to master the software. At the same time, these videos are very helpful in the initial introduction to the applications. All the videos are available on the CISP website and you are welcome to see 
what the TSS-ARKS software looks like and what you can do with it. 

CISP Newsletter N 15 21.12.2020 00:23

CISP Newsletter N15 is available. It demonstrates how to use the sealed glass crucibles for performing experiments by DSC or micro-calorimeters with 3D Calvet-type sensors.

Monograph by A. Benin and A. Kossoy 01.11.2020 21:13

New monograph "Thermal hazards and thermal safety of energetic materials, chemical processes and objects.
The methodology of investigation based on the systemic approach  and mathematical modelling" written by CISP experts  A. Benin and A. Kossoy has been issued by the Russian Publisher Infra-engineering. The monograph is in Russian and is addressed to Russian scientists and engineers.

Монография А. Бенина и А. Коссого "Термические опасности и термическая безопасность энергетических веществ, процессов и объектов. Методология исследования на базе системного подхода и математического моделирования" только что вышла в издательстве  Инфра-инженерия. Книгу можно приобрести онлайн
на сайте издательства

Cooperation with Thermal Hazard Technology - THT 18.08.2020 22:55

CISP Ltd. entered into the Cooperation agreement with Heath Scientific Co Ltd T/A Thermal Hazard Technology having its offices at 52c Borough High Street, London, England, hereafter called THT.

Within the framework of the Agreement THT is authorized  to distribute worldwide Licenses on the CISP TSS and TSS-ARKS software together with the THT instruments or to the existing users of THT instruments.

Cooperation with Wuxi CAE Technology Co., Ltd, Cina 23.04.2020 00:00

CISP Ltd. entered into the Distribution agreement with Wuxi CAE Technology Co., Ltd, China.

Within the framework of the Agreement Wuxi CAE Technology is authorized  to distribute Licenses on the CISP TSS and TSS-ARKS software in China. Furthermore, Wuxi specialists, being highly experienced in applying software, are certified for conducting training courses for the Clients and providing consultancy.

New CISP Newsletter and articles 05.01.2020 22:16

1. CISP experts published 2 new articles:
"Effect of thermal inertia‑induced distortions of DSC data on the correctness of the kinetics evaluated" in Journal of Thermal Analysis and Calorimetry; and "An in-depth analysis of some methodical aspects of applying pseudo-adiabatic calorimetry" in Thermochimica Acta 

2. The CISP Newsletter N14 "Simple theory of melting based on the DSC model or what we can learn from such experiments" has been issued

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CISP Ltd., (ООО "Химинформ"), Saint-Petersburg, Russian Federation