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Development of a User Interface for Design of SO2 Oxidation Fixed-Bed Reactors

A. Nagaraj [1], P. L. Mills [1],
[1] Texas A&M University - Kingsville, Kingsville, TX, USA

H2SO4 is a very important chemical commodity, and indeed, a nation’s H2SO4 production has been a reasonably good indicator of its industrial strength for the last century or so1,2. Nearly 350 MM tons of H2SO4 was produced in 20143.The demand for H2SO4 in United States exceeds the supply and hence to increase production, recycling and innovative clean technologies must be explored. From ...

Modelling Heat and Mass Transfer in Microreactor for Methanol to Hydrocarbons

P. A. Delou [1,3], V. Degirmenci [2,3],
[1] Universidade Federal do Rio de Janeiro, Rio de Janeiro, RJ, Brazil
[2] University of Warwick, Coventry, United Kingdom
[3] Queen’s University Belfast, Belfast, United Kingdom

Recently, increasing availability of natural gas, due to the shale gas, raises the attention to the conversion of methane. Methanol-to-Hydrocarbons reaction (MTH) plays an important role in this route where methanol synthesized through syngas is converted into hydrocarbons, such as Gasoline. In this study heat and mass transfer for MTH reaction over ZSM-5 as catalyst for an specific microreactor ...

Lennard-Jones Potential Determination via the Time-Dependent Schrödinger Equation

D. Nguemalieu. Kouetcha [1], H. Ramezani [1][2], N. Cohaut [1],
[1] Université d’ Orléans, ICMN, UMR CNRS, Orléans France
[2] Ecole Polytechnique de l' Université d’ Orléans, Orléans, France

The accurate atomic potential determination is an essential task in the molecular simulations, e.g. Grand Canonical Monte Carlo (GCMC). The ab initio simulations using the quantum mechanics would of great interest in the computational physical chemistry. The numerical simulation of the adsorption phenomenon requires knowing the interactions parameters between the atoms that make up the systems ...

Modeling of Packed Bed Reactors: Hydrogen Production by the Steam Reforming of Methane and Glycerol - new

A. Dixon[1], B. MacDonald[1], A. Olm[1]
[1]Department of Chemical Engineering, Worcester Polytechnic Institute, Worcester, MA, USA

The conventional route to hydrogen production is by steam reforming of methane (MSR) in a multitubular packed bed. With the increasing use of biodiesel as a renewable fuel, interest has grown in steam reforming of the excess glycerol produced as a side product (GSR). We use COMSOL Multiphysics® software to model a tubular packed bed reactor, solving a single pellet model at each point. The ...

Claus Process Reactor Simulation

J. Plawsky[1],
[1]Rensselaer Polytechnic Institute, Troy, NY, USA

A model was developed to simulate the reaction, concentration field, flow field, and temperature distribution inside a Claus reactor for converting hydrogen sulfide to sulfur. The model considered two ideal reactors, a continuous stirred tank reactor and a plug flow reactor. As expected, two ideal reactors showed much different behaviors in terms of reactant conversion and operating ...

Diffusion and Reaction in Fe-Based Catalyst for Fischer-Tropsch Synthesis Using Micro Kinetic Rate Expressions - new

A. Nanduri[1], P. L. Mills[1]
[1]Department of Chemical & Natural Gas Engineering, Texas A&M University, Kingsville, TX, USA

Fischer-Tropsch synthesis (FTS) is a highly exothermic polymerization reaction of syngas (CO+H2) in the presence of Fe/Co/Ru-based catalysts to produce a wide range of paraffins, olefins and oxygenates, often known as syncrude. Multi-Tubular Fixed Bed Reactors (MTFBR) and Slurry Bubble Column Reactors (SBCR) are widely employed for FTS processes. The scale-up of MTFBR is complicated by the ...

Kinetics and Reactor Modeling of Methanol Synthesis from Synthesis Gas

H. Bakhtiary, F. Hayer, H. Venvik, A. Holmen
Norwegian University of Science and Technology Trondheim

Methanol synthesis is a typical reaction in heterogeneous catalysis. In this work, we have studied a laboratory fixed-bed reactor packed with a Cu/Zn/Al2O3 catalyst in both adiabatic and isothermal tubular operational modes. A methanol synthesis kinetic model was implemented in COMSOL Reaction Engineering Lab. Both 1D and 2D pseudo-homogeneous dispersion models were applied to describe the mass ...

Turbulent Compressible Flow in a Slender Tube

K.O. Lund[1], C.M. Lord[2]
[1]Kurt Lund Consulting, Del Mar, CA, USA
[2]Lord Engineering Corp., Encinitas, CA, USA

Pressure-drop experiments were conducted for the turbulent, compressible flow of air in a small, slender tube, and modeled with COMSOL heat transfer module, and analytically. A scalar integration variable is introduced which integrates the mass velocity [kg/m²s] over the inlet area and iteratively equates this to the input mass flow [kg/s]. For computation, the temperature specification is ...

Charge-Discharge Studies of Lithium Iron Phosphate Batteries

A. K. R. Paul [1], R. D. Pal [2],
[1] CSIR-Central Electrochemical Research Institute, Karaikudi, Tamil Nadu, India
[2] Academy of Scientific and Innovative Research, Chennai, Tamil Nadu, India

A lithium-ion battery comprises of two intercalating electrodes separated by a membrane, sandwiched between aluminum and copper current collecting plates. The battery performance depends upon several parameters and its operating conditions. In this work we developed a model for a lithium iron phosphate battery and validated our results with experimental charge-discharge curves. We however note ...

Computational Optimization of Battery Grid for Efficiency and Performance Improvement

V. Panneerselvam [1], R. C. Thiagarajan [1]
[1] ATOA Scientific Technologies Pvt Ltd, Bengaluru, India

Battery grids are critical system used in automobile, renewable energy, medical devices and mobile phones. Research efforts are directed to increase energy density, longevity and reduce the cost. This paper is related to computational optimisation of lead acid battery for efficiency and performance improvement. Battery grid is the precursor for the active material and current distribution in ...