Gibbs Reactor Set Block and Consistency Errors

[@abdulansari2007]

very very nice.... easy to understand and quite detailed explanations...! thanks

[@sebastianbrinez4315]

Thank you so much, I was having this error in a totaly different cyce with a different configuration, but you gave me the clue to solve it. Honestly huuuuuuuuuge thanks man!

[@adrianl6811]

Happy the video could help

[@pascaltorvic6246]

Great Video..Thank you...

[@prakashbinnal7884]

Sir, are equilibrium reactor and Gibbs reactor are same ? ....they are predicting equilibrium conversion...in Gibbs reactor it minimizes del G and in equilibirum, it uses Ke....

[@jainrakeshj]

Please share Ammonia Reformer flowsheet

[@scinix8067]

*Gibbs Reactor?* Also known as global equilibrum or minimizing the Gibbs free energy of a system. Something you can also do with Kintecus.

[@adrianl6811]

What's kintecus?

[@scinix8067]

@@adrianl6811 The Kintecus chemical simulation software, chemical kinetics program, chemical kinetics software with full regression/optimization abilities and has been cited in over 400+ peer reviewed journals: SCIENCE, NATURE, J. Phys. Chem.A, PCCP, J. Biol. Chem., Plas. Chem. Plas. Proc., Int. J. Chem. React. Tech, Arch. Bio. Chem. Bio. Phys., etc. Click the Papers button on the left side to see some! Kintecus is a powerful Industrial Strength/Research Grade chemical modeling software for simulation and optimization/regression of combustion, nuclear, biological, enzyme, atmospheric and many other chemical kinetic and equilibrium processes. KINTECUS - What can it do ? ________________________________________ Kintecus is a compiler to model and regress/fit/optimize the reactions of chemical, biological, nuclear and atmospheric chemical kinetic and equilibrium processes. A quick overview of the main features: • A very thorough and easy to use Uncertainty Analysis (Monte Carlo sampling runs) to calculate "real-life" averaged behaviors with confidence bands/standard deviations of your chemical system given Gaussian/Poisson/Uniform deviations. • Fit/Optimize/Regress rate constants, initial concentrations, Lindemann/Troe/SRI/LT parameters, enhanced third body factors, initial temperature, residence time, energy of activation and many other parameters against your dataset(s). Note that Kintecus will actually fit the parameters at EXACTLY the time your data was measured. Unlike other programs, Kintecus DOES NOT interpolate a function against your data and then fit the values against this interpolation. There is absolutely no need to “clean” your data, suggest interpolation methods nor specify timing meshes against your experimental data since Kintecus calculates values at exactly the times you specify in your experimental datafile. Kintecus V3.8 and above can also perform accurate bootstrapping of errors. • Global Data Regression/Fitting/Optimization Analysis: Kintecus V5.0 and up now supports an extremely powerful global data regression/fitting/analysis. You can regress or fit or optimize multiple datasets that have multiple initial conditions such as temperatures, pressures, concentrations or any combination and with data sets that have different time scales, different time steps, different species, temperature profiles, heat output, different amount of data points, etc. There are many sample Kintecus-Excel worksheets demonstrating some basics of this new global regression. • Fitting/Regressing with Arbitrary Constraints/Conditions/Heat Output: Apply any type of constraints of any type of complexity in equation form between any variable or constants for use in regression/fitting. • Local Variable Regression: One can now also regress/fit the initial conditions for a species (or temperature) in any of the initial_conditions.txt file (some programs call this local variable fitting/regression). This can be done by suffixing any numeric value in an initial condition file with a question mark, “?”. Kintecus V5.00 and up also supports the ability to regress/fit against heat generated during a reaction. • User Defined Chemical Rate Equations: The special USER chemical kinetic function is new in Kintecus V6.51. You can use it to define your own chemical kinetic rate equations of any complexity using ANY mathematical form. • Full output of global normalized sensitivity coefficients selectable at any specified time or times. Normalized sensitivity coefficients are used in accurate mechanism reduction, determining which reactions are the main sources and sinks (network analysis) and which also shows which reactions require accurate rate constants and which ones can have essentially guessed rate constants. Kintecus V6.8 and up now include the Atropos system for full chemical mechanism elucidation and automatic reduction. • The ability to use profiles or perturbations of any wave pattern for any species, temperature, volume or hv. Using profiles/perturbations can also be used for studying very realistic systems, such as quenching affects, dissolution of various gases into a system over time, induction of current into a system, heat flow into a system, a piston compressing the reaction chamber and so on. • Built in support for special reactions such as: reactions involving third-bodies (M), fall-off reactions (Troe, Lindemann, SRI, JPL forms, MCM forms, etc.) , enhanced third bodies, exclusive multiple enhanced third bodies, vibrational transfer reactions (Landau-Teller) and many others. • Some heterogeneous chemistry can be modeled. For example, a species in the aqueous phase will not contribute to the overall pressure in the system or be involved in third-body reactions or fall- off reactions. Gaseous species can “enter” other phases through out a simulation and vice-versa. • *The ability to do reactions in a continuous stirred tank reactor or homogenized plug-flow reactors (CSTR,PFR) with multiple inlets and outlets and independent FLOW temperatures. * • Kintecus V5.5 and up now support some of the special IUPAC chemical kinetics forms from the Master Chemical Mechanism (MCM) ( see mcm.leeds.ac.uk/MCM/parameters/complex.htt , www.iupac-kinetic.ch.cam.ac.uk/ and/or iupac.pole-ether.fr/ or Google/Bing "Master Chemical Mechanism"). Most of the these forms pertain with special pressure fall-off reactions that cannot be fully cast into the traditional Troe, Lindemann forms. • The ability to convert Chemkin-II/Chemkin-III/Senkin models to Kintecus format. Kintecus can run almost any converted Chemkin model. Once converted, you may apply any Kintecus feature to the system. Do not be surprised to see the converted system run much faster! • Comes with multiple thermodynamic databases containing thermodynamic data (G,E,H,S,Cp,K,Kp) on several thousand species over a wide temperature range (200K-6000K)! • Reactions, adiabatic or non-adiabatic (isothermal, any temperature program), can be performed under isochoric (constant volume) or isobaric (constant pressure) with a simple flick of a switch along with optional volume, temperature, concentration wave perturbations or set profiles. • The ability to model thousands and thousands of reactions in a relatively short time. Kintecus has been used with models as large as 120,000+ chemical reactions. You will not find anything faster than Kintecus. • Multiple-well, Multiple-channel Reactions Utilizing Chebyshev Polynomials and PLOG reactions. Kintecus V5.5 and up now support the Chebyshev expansions proposed by Venkatesh for representing pressure fall off and temperature dependant rates of multiple well reactions. Please see those references for the list of equations that are utilized in Kintecus to calculate those rates. • Global Equilibrium calculations. Why design a kinetic scheme when all you have to do is give Kintecus a listing of all the relevant species in your system. No need for ANY REACTIONS! In fact, you do not even have to specify which species are reactions or products! You can even perform phase stability plots of systems over ranges of temperatures, pressures, volumes and concentrations of other species. You can even fit/optimize experimental data against your equilibrium model. • Perform eigenvalue-eigenvector analysis of the Jacobians of the system as the model runs. This is useful for metabolic control analysis (stability analysis). • Easily perform four types of scanning: combinatorial, parallel, parallel-repeat and sequential. • A powerful parser with automatic mass & charge balance checker for those reactions that the graduate student "supposedly" entered in correctly but the model is yielding incorrect results or is divergent. Do you know a kinetics program that can completely parse and check for mass/charge balance on a reaction like this: Rate Constants , (m and Ea), REACTIONS: 1.234e-20, 1.2, 3000,CH3(((NO2)3(CO)93)3 (CH2)9)+23.30H2O+ + Co2 ==> A--- + B++++ +C+C+C+C+C Or how about this: Rate Constants , REACTIONS: 5.043e+20 , 3.43234 (CH4(N(PO342)43(CH3)3)34)(Os(S7)8)34++++ + 199.432 X++++ 5CH5+ ==>5.434 Some_Really_Funky_Long_Enzyme_Name+ 8 HCl + HCO3- This smart mass balance can be used for biological and nuclear reactions! Kintecus also provides duplicate reaction and species checking. • As you can see in the above reaction, fractional coefficients for species! Now you can finally model that last step in the Oregonator or crunch 100 elementary reaction steps in one reaction step! • Dynamic mode for feedback and/or dynamic simulation runs and external user control of Kintecus • Much, much more!

[@adrianl6811]

@@scinix8067 very cool. Thanks for sharing.