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The exhaustive list of topics in Computer Applications in Chemical Engineering in which we provide Help with Homework Assignment and Help with Project is as follows:

  • Nature of models and constitute equations in electronic structure
  • Atomic structure
  • Continuum description
  • Process models and optimization.
  • Bottom-up and top-down approaches to chemical process and product design
  • Brief case-study from catalytic reaction engineering.
  • Process simulation programs/approaches via static simulation of single unit operation.
  • Dynamic simulation of single unit operation
  • Effects of non-linearity.
  • Scheduling and design of chemical processes.
  • Process equipment design.
  • Process evaluation using simulations
  • Simulations of steady state flow sheet
  • Case studies (e.g. Hydrodealklylation).
  • Fundamentals of fluid flow modeling
  • Finite differences
  • Discretization
  • Stability.
  • Finite difference applications in heat conduction and convection.
  • Solution of Navier-Stokes equation for incompressible flow: Grid generation
  • Numerical stability
  • Energy equation
  • 1-D control volume techniques, Momentum equation.
  • Brief introduction to finite element and finite volume method.
  • Case study: Computational fluid modeling in chemical reaction engineering.
  • Connection between macroscopic thermodynamics and statistical mechanics: Microscopic interpretation of entropy and temperature.
  • Partition function
  • Ensembles and fluctuations.
  • Monte Carlo method: Metropolis method
  • Detailed balance
  • Monte Carlo method in different ensembles.
  • Molecular dynamics method: Intermolecular potentials
  • Computation of force and integrating equations of motion.
  • Lyapunov instability
  • Verlet algorithm
  • Thermostats.
  • Case studies from bioinformatics
  • Drug design
  • Material design.