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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 (Tp), 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.

Download Our Process Safety and Scale-up Brochure

Download Our Specification Book For Process Safety and Scale-up

Applications

Reaction Calorimetry

(1) Thermal properties of the desired reaction (2) Thermal runaway of the reaction

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 (Tp).

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

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Downloads

Download Our Process Safety and Scale-up Brochure

Download Our Specification Book For Process Safety and Scale-up

Publications

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

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)


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)


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)


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)


Achieving pH and Qr oscillations in a palladium-catalysed phenylacetylene oxidative carbonylation reaction using an automated reactor system

K.Novakovic, C.Grosjean, S.K.Scott, A.Whiting, M.J.Willis, A.R.Wright

01-Feb-2007

https://doi.org/10.1016/j.cplett.2006.12.040(Subscription or purchase maybe required for full access)


Control of Supersaturation in a Semibatch Antisolvent Crystallization Process Using a Fuzzy Logic Controller

H. Hojjati, M. Sheikhzadeh, and S. Rohani

11-Jan-2007

https://doi.org/10.1021/ie060967x(Subscription or purchase maybe required for full access)


Critical Assessment of Pharmaceutical Processes A Rationale for Changing the Synthetic Route

Mike Butters, David Catterick, Andrew Craig, Alan Curzons, David Dale, Adam Gillmore, Stuart P. Green, Ivan Marziano, Jon-Paul Sherlock, and Wesley White

08-Mar-2006

https://doi.org/10.1021/cr050982w(Subscription or purchase maybe required for full access)


Polymorph and Particle Size Control of PPAR Compounds PF00287586 and AG035029

Billie J. Kline,* James Saenz, Nebojsˇa Stankovic ́, and Mark B. Mitchell

01-Mar-2006

https://doi.org/10.1021/op050176r(Subscription or purchase maybe required for full access)


Thermal Hazards of the Vilsmeier−Haack Reaction on N,N-Dimethylaniline

Marcus Bollyn

03-Nov-2005

https://doi.org/10.1021/op0580116(Subscription or purchase maybe required for full access)


Isothermal reaction calorimetry as a tool for kinetic analysis

Andreas Zogg, Francis Stoessel, Ulrich Fischer, Konrad Hungerbühler

01-Sep-2004

https://doi.org/10.1016/j.tca.2004.01.015(Subscription or purchase maybe required for full access)


Scale-Up of a Vilsmeier Formylation Reaction:  Use of HEL Auto-MATE and Simulation Techniques for Rapid and Safe Transfer to Pilot Plant from Laboratory

Ulrich C. Dyer, David A. Henderson, Mark B. Mitchell, and Peter D. Tiffin

01-Apr-2002

https://doi.org/10.1021/op0155211(Subscription or purchase maybe required for full access)