Multiscale Modeling for Process Safety Applications book cover

Multiscale Modeling for Process Safety Applications

Multiscale Modeling for Process Safety Applications is a new reference demonstrating the implementation of multiscale modeling techniques on process safety applications. It is a valuable resource for readers interested in theoretical simulations and or computer simulations of hazardous scenarios.

Multi-scale modeling is a computational technique for solving problems involving multiple scales, such as how a flammable vapor cloud might behave if ignited. This book explores fundamental topics of toxic, fire, and air explosion modeling, as well as modeling jet and pool fires using computational fluid dynamics. It goes on to cover nanomaterial toxicity, QPSR analysis on relation of chemical structure to flash point, molecular structure and burning velocity, first principle studies of reactive chemicals, water and air reactive chemicals, and dust explosions.

Chemical and process safety professionals, as well as faculty and graduate researchers, will benefit from the detailed coverage provided in this book.


Chemical and Process Safety professionals, faculty and graduate researchers.

Hardbound, 250 Pages

Published: May 2015

Imprint: Butterworth Heinemann

ISBN: 978-0-12-396975-0


  • 1. Introduction

    • Exploiting increased computational power in various fields.
    • Advantages of computational modeling

    2. Process Safety

    • Types of Hazards
      • Fire
      • Explosion
      • Toxic

    • Present approach to process safety
      • Consequence Modeling
      • Risk/Probability based approach
      • Qualitative
        • PSM

    • Existing Challenges
      • Conservative approach
      • Incident history based statistical correlations
        • Not corrected until something new happens or guesstimated
        • Use of Bayesian logic

      • Emerging new technologies (no historical data for safety)

    3. What is a Multiscale Modeling/Proven advantage in other fields?

    • First Principle calculations
    • Molecular Dynamics
    • Coarse Grain or Mesoscale modeling
    • Finite Element/Finite Volume
    • Process level Modeling

    4a. Understanding consequences: Fire

    • Ab-Initio Methods
      • Reactive Chemicals Modeling
        • Water Reactive
        • Air Reactive

    • Atomistic Modeling/QSPR
      • Flash Point/Flammability

    • CFD
      • Jet fire
      • Pool fire
      • Fire Probit Equations
      • Dispersion of Flammable gas

    4b. Understanding consequences: Explosion

    • Ab-Initio Methods
      • Reactive Chemicals Modeling
        • Water Reactive
        • Air Reactive
        • Pyrophoric
        • Modeling of Temperature and Pressure characteristics under Thermal runaway reaction

      • High energetic Materials

    • Atomistic Methods/QSPR
      • Burning Velocity correlation
      • High energetic Materials

    • Coarse Grain
      • High energetic Materials

    • CFD
      • BLEVE
      • VCE
      • DDT
      • Dust Explosion

    4c. Understanding consequences: Toxic

    • Ab-Initio Methods
      • Reactive Chemicals Modeling
        • Water Reactive
        • Air Reactive

    • Atomistic Methods/QSPR
        • Probit Equations
        • Toxicity of Nanoparticles
          • Interaction with cells

    • Coarse Graining
      • Toxicity
        • Toxicity of Nanoparticles
          • Interaction with cells

    • CFD
        • Dispersion of Toxic Gas
          • Presence of structures
          • HVAC effects

    5. Understanding Risk: Material Failure Rate

    • Ab-Initio Method
      • Crack propagation
      • Material fatigue

    • Atomistic Simulation
      • Crack propagation
      • Material fatigue
      • Corrosion

    • Coarse Grain
      • Corrosion

    • Failure Rates for various equipments
      • Examining extrapolation of current data outside it's applicable domain of certain T and P.
      • Bayesian logic
      • LNG operation

    6. Inherently Safer design

      • Application of Monte Carlo methods in Facility Siting Study
      • Application of CFD in Quantitative Risk Analysis
      • Multiscale modeling approach in Process Control
      • Multiscale modeling approach in material design
        • Mesoscale Reactor Design

    7. Application of modeling for industrial hygiene and toxicological issues.

    8. Conclusions and Other potentials




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