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Simular | Process Development Reaction Calorimeter

The Simular is a reaction calorimeter that is used within process development to investigate the thermal properties of a chemical reaction under the proposed operating conditions. The Simular allows for the optimization of process conditions for maximum product yield and minimal safety hazards, based on the derived thermodynamic and kinetic information of the reaction.

The Simular enables the determination of the plant cooling capacity required to keep a reaction isothermal (T_p), and the calculation of the maximum temperature the main reaction will reach in the event of a thermal runaway. The parameter known as the Maximum Temperature of Synthesis Reaction (MTSR) is a critical value in determining whether the emergency cooling capacity in a plant is capable of dealing with an increase in temperature. The Simular can be used to determine safer reaction conditions.

The Simular supports both the classical heat flow calorimetry method, and the quicker, more efficient, calibration-free power compensation calorimetry method, allowing selection of the most appropriate method for the scenario that is of interest.

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Process Safety and Scale Up Specifications

Process Safety and Scale Up (Mandarin)

Process Safety and Scale Up Brochure

Applications

Reaction Calorimetry

Thermal properties of the desired reaction (1)

The Simular measures the energy evolved in the reaction. Subsequently, this enables you to calculate the plant cooling capacity required to keep the reaction isothermal (T_p).

Thermal runaway of the reaction (2)

In the event of plant failure, it is critical to understand the maximum temperature the main reaction will reach during any subsequent thermal runaway.

The Simular enables the Maximum Temperature of Synthesis Reaction (MTSR) to be calculated from the data of the reaction. Multiple reaction conditions can also be screened to help understand the kinetics of the reaction. From this, it can be assessed whether there will be sufficient time and emergency cooling capacity to deal with the temperature increase.

Minimizing the risk

Hazard assessments may highlight insufficient plant emergency capacity to avert the risk of thermal runaway. The Simular can be used to explore and design safer reaction conditions, thereby facilitating the optimization of safe operations and minimizing process risk.

Features and Options

Vessel Types

Insulated reactors in glass, Stainless Steel and Hastelloy.
- Optional: titanium and zirconium (temperature and pressure range may differ).
Volume range 500 ml to 2 L (1 L standard).

Temperature Control

-40 ⁰C to 250 ⁰C as standard (circulator dependent)
Optional : -80 ⁰C, up to 350 ⁰C (circulator dependent)

High Pressure and Vacuum Systems

Stainless Steel and Hastelloy: vacuum to 100 bar (typical).
Glass: vacuum 0.05 bara to 1.0 bar (typical).

Sampling Systems

Through active pumps, manual dip tubes, automated level control, or multisampling units, like the ASU.
Optional: gas sampling.

Reagent Addition

Standard liquid feed pump and balance combination.
Optional liquid feeds:
- Syringe pumps for low flow rate feed
Optional gas feeds:
- Pressurized vessels for faster reaction rates and/or highly volatile reagents.
- Bottle/balance combinations for gas feeds.
- Mass flow controller for gas feeds (up to 2000 ml/min).
- Automatic solenoid valves for controlled gas addition.

Control Options

All relevant inputs can be logged, enabling automated monitoring and, where appropriate, feedback control of the reactor system, such as:
- Reactor stirrer speed and torque.
- Liquid feed rate.
- Pressure
- Volume of uptake of gas during a reaction.
- Gas flow rate regulation (volume or mass).
- Gas evolution rate monitoring.
- Automated sampling and dilution during chemical reactions.
- Calculation of condenser cooling duty.

Sensor Options

Temperature, pressure, pH, turbidity, conductivity.
Optional: Integration of third-party probes, such as in-situ FTIR, particle sizing probes, and Raman probes.

Stirring

Standard unit includes an automatically controlled 100 Ncm torque motor.
Glass reactors: up to 600 rpm.
Metal reactors: up to 1000 rpm, with an overhead magnetic drive.
Optional: Automated stirring with higher torque rate motors are available up to 2000 rpm/400 Ncm.

Intelligent Software Control and Analysis

Control software enables regular data logging, multi-step recipes, parameter control, and feedback loops.
Offline calculations for complex experiments can be performed using the iQ software, allowing the calculation of calorimetric values.
Optional: Sampling rate automation; adjusts to allow greater resolution during periods of experimental interest.

Safety Features

Automatic user-configurable reaction condition monitoring and shutdown procedures, to ensure user safety.
Automatic hardware and software fail-safes are installed on every system

Publications

The following are a list of some technical publications which highlight the use of the equipment.

On the Breakage of High Aspect Ratio Crystals in Filter Beds under Continuous Percolation

F. M. Mahdi, A. P. Shier, I. S. Fragkopoulos, J. Carr, P. Gajjar and F. L. Muller

29-Oct-2022

https://link.springer.com/article/10.1007/s11095-020-02958-x(Subscription or purchase maybe required for full access)

Use of isoperibolic reaction calorimeter for the study of reaction kinetics of acetic anhydride hydrolysis reaction: Effect of acetic anhydride and water ratio

Rajendra Kumar and Anurag Kumar Tiwari

06-Apr-2022

https://journals.pan.pl/Content/124706/PDF/art17_int.pdf(Subscription or purchase maybe required for full access)

Thermal Hazards of Synthesizing a Grignard Reagent under Different Dosing Rates

Wei Wang , Jiancun Gao , Chenguang Shi, Shengnan Wang, Yujing Li, Xiong Dai, and Tianmeng Jiang

01-Mar-2022

https://doi.org/10.1155/2022/6776179(Subscription or purchase maybe required for full access)

Thermal hazards evaluation of the synthesis of N-methylmorpholine-N-oxide

Jiancun Gao, Chenguang Shi, Sisi Liu, Shengnan Wang and Wei Wang

18-Sep-2021

https://link.springer.com/article/10.1007/s10973-021-11052-2(Subscription or purchase maybe required for full access)

A study on the scale-up of acyl azide synthesis in various continuous flow reactors in homogeneous and biphasic systems

Cloudius R. Sagandira and Paul Watts

18-May-2018

https://doi.org/10.1007/s41981-018-0010-9(Subscription or purchase maybe required for full access)

The effect of using a methanol–water solvent mixture on pH oscillations in the palladium-catalyzed phenylacetylene oxidative carbonylation reaction

Julie Parker and Katarina Novakovic

30-Sep-2017

https://link.springer.com/article/10.1007/s11144-017-1282-z(Subscription or purchase maybe required for full access)

Autonomous reorganization of the oscillatory phase in the PdI2 catalyzed phenylacetylene carbonylation reaction

Julie Parker & Katarina Novakovic

11-Feb-2016

https://doi.org/10.1007/s11144-016-0979-8(Subscription or purchase maybe required for full access)

Oscillatory carbonylation of phenylacetylene in the absence of externally supplied oxidant

Lynn Donlon, Julie Parker and Katarina Novakovic

19-Feb-2014

https://doi.org/10.1007/s11144-014-0685-3(Subscription or purchase maybe required for full access)

Inherently safer reactors: Improved efficiency of 3-picoline N-oxidation in the temperature range 110–125 °C

Alba Pineda-Solano, Lina Saenz-Noval, Subramanya Nayak, Simon Waldram, Maria Papadakic and M. Sam Mannan

05-Nov-2012

https://www.sciencedirect.com/science/article/pii/S0957582012000456(Subscription or purchase maybe required for full access)

Toward an inherently safer design and operation of batch and semi-batch processes: The N-oxidation of alkylpyridines

Alba Pineda-Solanoa, Lina R.Saenza, Victor Carreto, Maria Papadaki and M. Sam Mannan

05-Sep-2012

https://www.sciencedirect.com/science/article/pii/S0950423012000435(Subscription or purchase maybe required for full access)

Reaction calorimetric analysis of batch cooling crystallization processes: studies of urea in supersaturated water–methanol solutions

Xiaojun Lai, Kevin J. Roberts, Joakim Svensson and Graeme White

03-Feb-2011

https://pubs.rsc.org/en/content/articlelanding/2011/ce/c0ce00786b/(Subscription or purchase maybe required for full access)

The influence of reaction temperature on the oscillatory behaviour in the palladium-catalysed phenylacetylene oxidative carbonylation reaction

Katarina Novakovic,* Ankur Mukherjee, Mark Willis, Allen Wright and Steve Scott

01-Aug-2009

https://doi.org/10.1039/b905444h(Subscription or purchase maybe required for full access)

A New Autocatalytic Thioacetate-Enal Addition Reaction: A Michael Addition or Not?

Lijun Liu, Maria Papadaki, Elen Pontiki, Panagiota Stathi, William J.Rogers and M. Sam Mannan

15-Jun-2009

https://doi.org/10.1016/j.jhazmat.2008.10.023(Subscription or purchase maybe required for full access)

Isothermal decomposition of hydroxylamine and hydroxylamine nitrate in aqueous solutions in the temperature range 80–160 ◦C

LijunLiua, Maria Papadaki, Eleni Pontiki, Panagiota Stathi, William J. Rogers and M. Sam Mannan

15-Jun-2009

https://www.sciencedirect.com/science/article/abs/pii/S0304389408015112(Subscription or purchase maybe required for full access)

Thermal Behavior of Aqueous Solutions of Hydroxylamine During Isothermal and Isoperibolic Decomposition in a Closed System

Maria I. Papadaki, Eleni Pontiki, Lijun Liu, William J. Rogers, and M. Sam Mannan

19-May-2009

https://pubs.acs.org/doi/abs/10.1021/je9001366#(Subscription or purchase maybe required for full access)

A Practical Method For Stabilizing Lithiated Halogenated Aromatic Compounds

Thimma Rawalpally, Yaohui Ji, Ashish Shankar, William Edwards, Joshua Allen, Yong Jiang, Thomas P. Cleary, and Michael E. Pierce

15-Oct-2008

https://pubs.acs.org/doi/10.1021/op8001596(Subscription or purchase maybe required for full access)

Adaptive MIMO neuro-fuzzy logic control of a seeded and an unseeded anti-solvent semi-batch crystallizer

M. Sheikhzadeh, M. Trifkovic and S.Rohani

01-Mar-2008

https://www.sciencedirect.com/science/article/pii/S0009250907005179(Subscription or purchase maybe required for full access)

Fuzzy logic and rigid control of a seeded semi-batch, anti-solvent, isothermal crystallizer

M. Sheikhzadeh M. Trifkovic and S. Rohani

01-Feb-2008

https://www.sciencedirect.com/science/article/pii/S0009250907007993(Subscription or purchase maybe required for full access)

Kinetics Estimation and Single and Multi-Objective Optimization of a Seeded, Anti-Solvent, Isothermal Batch Crystallizer

M. Trifkovic, M. Sheikhzadeh, and S. Rohani

01-Feb-2008

https://doi.org/10.1021/ie071125g(Subscription or purchase maybe required for full access)

Utilising high throughput technologies for the determination of the reaction network of the L-proline catalysed aldol reaction

Katarina Novakovic, Mark J. Willis and Allen R. Wright

23-Jan-2008

https://doi.org/10.1007/s10098-007-0136-1(Subscription or purchase maybe required for full access)

Downloads

The following are a list of available downloads.