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Enhancing LAMMPS Capabilities

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Abstraction Layer II: “Transport Equations”MotivationThere is another recurring task: Solving an ODE for each particlefor a quantity, based on a flux and a sourceEg E.g. solveforheat transfer, moisture, evolution of surface dust...mpcp•Q pi −pjdTdtp,ipi••− +Q pi , source14243heat generationheat conduction due to sources,bycontacts e.g.reactions= ∑Q pi pjcontacts i − j14243 44 kpikpj/= Δk + kpj( A ) 1 2contact , i − jTpi−pjSolution: A new fix transportequation/scalar•Every model can request a scalar transport equation to be solved• The transportequation makes use of multiple fixes of type property/peratomChristian Doppler Laboratory on Particulate Flow Modelling www.particulate-flow.at 34

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