Take control of your packed bed reactor design with DETCHEM  PBR

Introducing DETCHEM PBR, a fixed bed reactor simulator that swiftly solves complex steady-state design equations, often within seconds. Utilizing cutting-edge heat transfer correlations along with accurate thermophysical properties, DETCHEM PBR can often achieve the same results with lightning-fast 1D models as those obtained by more time consuming and computationally slower 2D and 3D simulations.

Stop waiting for results: Faster simulations unlock creativity by allowing for rapid iteration of design concepts.

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Internal pore diffusion

Discover the secret lives of your catalysts.

Catalysts are often porous materials with massive internal surface area. Internal passageways are generally nanoscale, sometimes resulting in pore diffusion resistances that can increase the local residence time. Selectivity can deteriorate as side products form. DETCHEM PBR can optionally model the reaction diffusion equation at every axial node, with a variety of user-selectable diffusion models.

Don't operate blindly. Model what happens inside your catalytic beds, and use these insights to design your reactor and troubleshoot your system.

High accuracy

Skip CFD.

Accurate packed bed heat transfer built-in.

In many situations, a 1D packed bed simulation can accurately predict performance results, including when there are non-isothermal radial temperature gradients. Using built-in heat transfer correlations, DETCHEM PBR closely matches 2D porous media CFD and 3D Particle Resolved CFD (PRCFD) results for the Dry Reforming of Methane.

DETCHEM PBR is a fraction of the cost, without the complexity and hassle of CFD.

PbrDuo Dry Reforming of Methane Produced by GNUPLOT 5.4 patchlevel 8 0 0.1 0.2 0.3 0.4 0.5 0.6 0 0.1 0.2 0.3 0.4 0.5 800 850 900 950 1000 Mole Fraction Temp, K Axial Distance XCH4-PBR XCH4-PBR XCO2-PBR XCO2-PBR XH2-PBR XH2-PBR Temp-PBR Temp-PBR T-CFD-3D T-CFD-3D XCH4-CFD-3D XCH4-CFD-3D XCO2-CFD-3D XCO2-CFD-3D XH2-CFD-3D XH2-CFD-3D T-CFD-2D T-CFD-2D XCH4-CFD-2D XCH4-CFD-2D XCO2-CFD-2D XCO2-CFD-2D XH2-CFD-2D XH2-CFD-2D Dry Reforming of Methane in a Packed Bed Reactor Mole Fraction, Temp vs. axial distance
  • 3d CFD
    252x
  • 2d CFD
    30x
  • PBR
    baseline
Dry Reforming of methane benchmark showing relative time elapsed to completion. Smaller is better.

Fast simulations

Stop waiting for results. Design faster.

With DETCHEM PBR simulations typically take just seconds, usually 10X to 100X times faster than CFD. The Dry Reforming example above required 42 minutes with 400 cores for 3D Particle Resolved CFD, 5 minutes with one core for porous media 2D CFD, and just 10 seconds for DETCHEM PBR on one core.

Fast simulations allow engineers to be more creative. Test more conditions and optimize your design faster with DETCHEM PBR.

Read research article on CFD data

Kinetics models

Detailed microkinetics or customized rate expressions. Your choice.

DETCHEM PBR supports gas phase and surface reaction models - including and surface phase reactions enabled simultaneously.

Microkinetics models are simple to incorporate. Choose from many published microkinetics models available online at detchem.com, or create your own detailed model.

Alternatively, write custom kinetics expressions with the easy-to-use User Defined Function (UDF) feature. The UDF structure is intuitive and makes it easy to program complicated rate expressions in a free-form manner - no compilation required.

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# Calculate the denominator term
H2OFactor = Ph2o/Ph2
QSMR = 1 + Kco*Pco + Kh2*Ph2 + Kch4*Pch4 + Kh2o*H2OFactor
QSMRsq = QSMR * QSMR

# Rate 1 numerator
term1a = krate1 / Ph2^2.5
term1b = Pch4*Ph2o - ((Ph2^3)*Pco/Ke1)

# Rate 2 numerator
term2a = krate2 / Ph2
term2b = (Pco * Ph2o) - ((Ph2 * Pco2) / Ke2)

# Rate 3 numerator
term3a = krate3/Ph2^3.5
term3b = (Pch4*Ph2o^2) - ((Ph2^4)*Pco2/Ke3)

# Catalyst density, kg/m3
rhoCat = 762

# Rate expressions
r1 = rhoCat * term1a * term1b / QSMRsq 
r2 = rhoCat * term2a * term2b / QSMRsq 
r3 = rhoCat * term3a * term3b / QSMRsq

<UDF-Reaction>
   CH4 + H2O > CO + 3 H2
   variable="r1"
</UDF-Reaction>

<UDF-Reaction>
   CO + H2O > CO2 + H2
   variable="r2"
</UDF-Reaction>

<UDF-Reaction>
   CH4 + 2 H2O > CO2 + 4 H2
   variable="r3"
</UDF-Reaction>
QSMR=1+KCOPCO+KHX2PHX2+KCHX4PCHX4+KHX2OPHX2OPHX2Q_\ce{SMR}=1+K_\ce{CO}P_\ce{CO}+K_\ce{H2}P_\ce{H2} +K_\ce{CH4}P_\ce{CH4} + \frac{K_\ce{H2O}P_\ce{H2O}}{P_\ce{H2}}
CHX4+HX2O⇌CO+3 HX2\ce{CH4 + H2O <=> CO + 3 H2}
R1=k1PHX22.5(PCHX4PHX2O−PHX23PCOKe1)⋅1QSMR2R_{1}=\frac{k_1}{P_\ce{H2}^{2.5}}\biggl(P_\ce{CH4}P_\ce{H2O}-\frac{P_\ce{H2}^{3}P_\ce{CO}}{K_{e1}}\biggr)\cdot\frac{1}{Q_\ce{SMR}^{2}}
CO+HX2O⇌COX2+HX2\ce{CO + H2O <=> CO2 + H2}
R2=k2PHX2(PCOPHX2O−PHX2PCOX2Ke2)R_{2}=\frac{k_{2}}{P_\ce{H2}}\Big(P_\ce{CO}P_\ce{H2O}-\frac{P_\ce{H2}P_\ce{CO2}}{K_{e2}}\Big)
CHX4+2 HX2O⇌COX2+4 HX2\ce{CH4 + 2 H2O <=> CO2 + 4 H2}
R3=k3PH23.5(PCHX4PHX2O2−PHX24PCOX2Ke3)⋅1QSMR2R_{3}=\frac{k_{3}}{P_{H_{2}^{3.5}}}\biggl(P_\ce{CH4}P_\ce{H2O}^{2}-\frac{P_\ce{H2}^{4}P_\ce{CO2}}{K_{e3}}\biggr)\cdot\frac{1}{Q_\ce{SMR}^{2}}

Key Features

DETCHEM PBR is a full-featured solver for steady state packed bed and empty tube reactors, with many features built-in.

Simulation capabilities

  • icon speedoMeter

    High performance

    Very fast compared to 2D or 3D CFD.

  • icon check

    High accuracy

    Built-in correlations calculate the overall heat transfer coefficient for packed beds and empty tubes.

  • icon computerMonitor

    Multi platform support

    Run DETCHEM PBR on the platform of your choice - Windows, Linux or macOS.

Advanced physics

  • icon particleSymbol

    Internal pellet resistance

    Discover the secret lives of your catalysts. Model internal diffusion resistances with either the 1D reaction diffusion equation or the effectiveness factor model.

  • icon erlenmeyer

    Gas phase and surface reactions

    Take homogeneous and heterogeneous reactions into account in your calculations - either simultaneously or separately.

  • icon gasphase

    Thermodynamic and Transport properties

    Calculate transport properties from kinetic theory of gases, and thermodynamic properties from NASA style polynomials.

Versatile configuration

  • icon functionIcon

    Freedom of Kinetics expressions

    Microkinetics? Complicated custom rate expression? No problem.

  • icon unit

    Custom units and dimensions

    Enter your input values in the (physical) units you work with - no need to convert to SI units.

  • icon dimensionsDouble

    Multiple axial reactor sections

    Divide your reactor into multiple sections, each with its own set of properties and conditions.

Pricing

DETCHEM PBR licenses are available exclusively as subscriptions, ensuring you have continuous access to product improvements and bug fixes. Experience the benefits of DETCHEM PBR without any long-term commitment, now available for a special limited-time reduced price.

1950 €

save 35%

Make the most of this special offer with our annual subscription. Commit to a year of reactor design excellence and benefit from reduced pricing.

  • Free 14-day trial included
  • Early access to GUI in 2024
  • 2 host machines (no node lock)
Get started with the annual plan for 1950 €

Frequently asked questions