Useful Links that can be of interest to the PSE community

Contents (Scroll down or Click on the topic)

Databases

Software Tools

– Process simulation and optimization

– Process modelling, simulation and optimization

– Numerical solvers

– Product synthesis-design-analysis

– Process synthesis-design-control-analysis

– Properties prediction

– Analysis

Software companies

PSE-research centers

Associations and organizations related to PSE-CAPE

Selected journals (most cited papers)

Selected books of interest

Conferences 2022-2023-2024

Interesting lists

Interesting documents to download

---

Databases

• API-Data (Active pharmaceutical ingredient database)
• AzeoPro (Database of binary azeotropes and their solvent-based separations)
• CAS (search for CAS registry number, SMILES, compound name, etc.)
• ChemSpider (Chemical structure database)
• ChemSub-databases (collection of hazardous data of chemicals and of chemical products)
• CompTox Chemicals Dashboard (database from US-EPA)
• DDB (Thermophysical properties database of pure components and their mixtures)
• DrugBank (knowledge of drugs and drug products)
• Ecoinvent Database (Life cycle inventory database that supports various types of sustainability assessments)
• MOF-database (metal-organic framework database and simulated isotherms)
• NIST Standard Database (Chemistry WebBook)
• OECD Database (List of existing chemicals)
• OSHA (Occupational Safety and Health Administration – Data)
• Properties On Demand (online search option from PSE for SPEED)
• Pubchem (An open chemistry database at the National Institutes of Health)
• REAXYS (Chemistry database for chemical substances, reactions, ….)
• REACH-ECHA (European Chemicals Agency – Data)
• REFPROP (NIST Reference Fluid Thermodynamic and Transport Properties Database)
• Solvent-Pro (Database of solvents available in ProCAPD and ProCAFD)

Software Tools

Process simulation and optimization

• Aspen-Hysys(Steady state simulation and optimization)
• Aspen Plus (Steady sate process simulation and optimization)
• AVEVA Dynamic Simulation (DYNSIM)
• AVEVA Pro/II Simulation (Steady state process simulation and optimization)
• AVEVA Sim Central (process simulation)
• Chemcad (Steady state process simulation and optimization)
• ICAS (Simulation of unit operations)
• OLGA (Dynamic multiphase flow simulator)
• OLI Analyzer (Chemical phase equilibrium simulation featuring electrolytes)
• ProMax (Process simulator capable of modeling oil & gas plants, refineries, and many chemical plants)
• Prosim Plus (Steady-state simulation and optimization of processes)
• Romeo (Rigorous Online Modelling with Equation-Based Optimization)
• SuperPro Designer (modeling, evaluation and optimization of integrated batch and continuous processes)
• UNISIM Design (Steady state and dynamic simulation)

Process modelling and simulation and optimization

• Ansys-Fluent (CFD simulation)
• Aspen Custom Modeler (Modelling, simulation and optimization)
• COMSOL (CFD simulation)
• GProms (Process modelling, simulation and optimization)
• MapleSoft (Mathematics-based software and services)
• Mobatec modeler (Advanced process modelling environment)
• MotFrame (Toolbox for model development, analysis and solution)
• OpenModelica (Modelling and simulation environment)
• Simcenter FLOEFD (CFD simulation)
• Simflow (CFD simulation)
• Simulink (Environment for modelling and simulation)
• Wolfram Mathematica (Tool for technical computing)

Numerical solvers

• BARON solver (Mathematical optimization software)
• GAMS (General Algebraic Modeling System)
• Gurobi Optimizer (Mathematical programming solver)
• MATLAB (Platform for programming and numeric computing)
• POP Toolbox (Parametric optimization toolbox)
• Pyomo (Optimization modelling language)

Product Synthesis-design-analysis

• ChemSub (Chemical substitution and analysis)
• ProCAPD (Computer Aided Product Design)
• ProREFD (Refrigerant selection and design)

Process Synthesis-design-control-analysis

• Ansys-Modelling and Simulation of Heat Exchangers (Heat exchanger design)
• Optimal-Heat (Design of heat integration network and heat recovery system)
• PAROC (Integrated framework for optimization and model-based control)
• PinCH (Tool to increase energy efficiency and profitability)
• ProCAFD (Computer Aided Flowsheet Design)
• Pyosyn (Framework for systematic superstructure-based process synthesis)
• Super-O (Superstructure-based optimization for process synthesis)

Properties Prediction

• Biovia Material Studio (Integrated, multi-scale modelling environment)
• COSMO-RS (predictive thermodynamic properties of solutions)
• Chem3D (Chemistry Software)
• Gaussian (general purpose computational chemistry software package)
• LAMMPS (molecular dynamic simulation)
• ProCAPE (Properties prediction)
• ProPhyPlus (Properties prediction)

Selected Software Companies

• ANSYS
• AspenTech
• AVEVA
• COMSOL A/S
• GAMS
• Gurobi Optimization
• PSE for SPEED
• Siemens Process Systems Enterprise
• Mathworks
• Wolfram Alpha

Selected PSE-research centers

• CAPD – Center for advanced process decision making (Carnegie-Mellon University) 
• Centre for Process Integration (University of Manchester)
• Control and Systems Engineering Research Laboratory (Chulalongkorn University)
• CRIS Lab-Complex Resilient Intelligent Systems Laboratory (Columbia University)
• The Sargent Centre for Process Systems Engineering (Imperial College)
• TWCCC (Texas-Wisconsin-California Control Consortium)
• Saudi Aramco-KAIST CO2 Management Center (KAIST)

Selected Associations and organizations related to PSE-CAPE

• CAChE (Computer Aides for Chemical Engineering)
• Computing and Systems Technology Division (AIChE)
• Computer Aided Process Engineering group (IChemE)
• CAPE-WP, EFCE (European Federation of Chemical Engineering)
• EURECHA (European Committee for the Use of Computers in Chemical Engineering Education)
• GitHub (Platform to build, ship and maintain software)
• IFAC -International Federation of Automation Control
• Korean Institute of Chemical Engineering
• PSE Community.org (The World Community for Chemical Process Systems Engineering Education and Research)

Selected Journals (Most Cited Articles)

• AIChE Journal
• Chemical Engineering and Processing – Process Intensification
• Chemical Engineering Research and Design
• Chemical Engineering Science
• Computers and Chemical Engineering
• Current Opinion in Chemical Engineering
• Fluid Phase Equilibria
• Industrial & Engineering Chemistry Research (current issue)
• Separation and Purification Technology
• Sustainable Production & Consumption

Selected Books of Interest

• Advanced Optimization for Process Systems Engineering
• A-Z Biorefinery: A Comprehensive Overview
• Chemical Process Design and Integration
• Chemical Product Design
• Chemical Product Design: Towards a Perspective through Case Studies
• Computer Aided Molecular Design
• Computer-Aided Property Estimation for Process and Product Design
• How much inequality is fair? (Mathematical Principles of a Moral, Optimal, and Stable Capitalist Society)
• Multi-Parametric Optimization and Control
• Nonlinear and Mixed-Integer Optimization: Fundamentals and Applications
• Product and Process Design Principles: Synthesis, Analysis and Evaluation
• Product and Process Modelling: A Case Study Approach
• Properties of Gases and Liquids
• Separation Process Principles
• Systematic Methods of Chemical Process Design

Conferences (2023 – 2025)

2023

• FOCAPO /CPC 2023, San Antonio, USA (8-12 January)
• ESCAPE-33, Athens, Greece
• WCCE11, Argentina (4-8 June)
• Process Development Symposium Europe, Germany (26-28 June)
• 14^th ECCE and 7^th ECAB, Berlin, Germany (17-21 September)
• AIChE annual meeting 2023, Orlando (5-10 November)

2024

• ESCAPE 34-PSE 24, Florence, Italy (2-6 June)
• FOCAPD 2024, Breckenridge, USA (14-18 July)
• Conference on AI in CWC implementation 2024, Rabat, Morocco (22 – 24 October)
• AlChE annual meeting 2024, San Diego, USA (27-31 October)
• Conference on Sustainability – COS2024, Gyor, Hungary (7-9 November)

2025

• 15^th ECCE and 8^th ECAB, Lisbon, Portugal (7-11 Sep)
• AIChE annual meeting 2025, Boston (2-7 Nov)

Interesting Lists

• Forbes 2021 (list of 2000 world’s largest public companies)
• List of best paper awards from Computers & Chemical Engineering journal
• List of highly hazardous chemicals, toxics and reactives
• List of largest biotechnology and pharmaceutical companies
• List of largest energy companies
• List of largest software companies
• List of largest chemical producers
• List of prohibited substances and methods in sports
• List of safer chemical ingredients list
• List of United Nations Sustainable Development Goals
• List of world’s most polluted countries (2020 – based on air quality)
• List of 12 Principles of Green Chemistry
• List of country rankings in research

Interesting Documents to Download

• EFCE Barcelona Declaration 2017 (pdf-file)
• EFCE Recommendations for Chemical Engineering Education
• IChemE Sustainability Metrics (pdf-file)
• State of the Global Climate 2021 (WMO Provisional Report)