ProCAFD is innovative and new software that guides the user through its 12-step process design hierarchy. These steps start with problem definition and end with finding the targeted sustainable process design, and include a synthesis step, a design step, several analyses steps (economics, sustainability and LCA). Also, a step for rigorous process simulation where links to commercial simulators are available.

Main Features of ProCAFD

• Generates numerous alternatives for any New and/or Retrofit synthesis problems.
• Process atom contribution-based models to generate and evaluate process flowsheets quickly,
  efficiently and consistently, employing the SFILES concept.
• Integrated with tools for sustainability, economics, life cycle analysis, safety, and innovation through
  integration, hybrid options and intensification.
• Integrated with simulation tools like Pro-II, Aspen and ICAS; automatically generate simulator input files.
• Intelligent user-interface guides the user through 3-levels and 12 hierarchical steps to find the
  sustainable alternatives.

ProCAPD is the one and only software that like the well-known process simulators offers options for chemical product evaluation (simulation of their performance). However, unlike process simulators, it also provides options for chemical product synthesis, design, and analysis. ProCAPD also provides access to vast amounts of data that could be useful for chemical substitution and analysis.

Main Features of ProCAPD

• Database with search engine: Chemicals, solvents, active ingredients, aroma, color-agents, etc.
• Product evaluation: Estimation of a wide range of properties needed to evaluate product performance.
• Single species product design: Database search, generate-test approach, math programming.
• Multi-species product design templates: Blends, formulated liquid products, formulated emulsions.
• Links to other tools: ProCAPE (2), MoT (3), ChemSub (6), ProREFD (9).

Nowadays, there are many ways to search for and/or estimate the property of chemicals, such as searching on the internet, checking the property from textbooks and hand calculations. These options can take a lot of time. PSEforSPEED offers an easier alternative through a collection of tools in ProCAPE. The purpose of ProCAPE is to provide an integrated platform for fast and reliable properties of different chemical systems using in-house and adopted property models. ProCAPE provides options for important properties for pure components as well as mixtures and phase equilibrium. It also provides an efficient search for available measured properties through its databases.

Main Features of ProCAPE

• Modelling Toolbox (MoT) for quickly testing and adding new property models.
• Property model validation for cross-checking property values and model parameter regression.
• Molecular Structure (Utility) provides descriptors.
• Database Manager provides access to measured data through search engine.
• Property Estimation for Pure allows estimation of 65 properties with different models.
• Property Estimation for Organic System, Electrolytes and Reactive Mixture provides options for
  computation of mixture properties with in-house property models.
• Solid-solvent Analysis special tool for solid solubility calculations.

ProREFD provides information on all known refrigerants and offers options for refrigerant selection, design and verification using built-in models of refrigeration cycle systems.

Main Features of ProREFD

• Database manager: Data source for pure component properties for refrigerants.
• Refrigerant selection: Tool for refrigerant (pure or mixture) selection.
• Refrigerant cycle simulation: Tool for simulation and analysis of refrigeration cycle
• Property estimation (pure): Tool for prediction of pure compound properties.
• Property estimation (organic systems): Tool for prediction of organic systems properties.
• Modelling toolbox: Tool for solving and evaluating a general system of equations.

ChemSub offers options for the identification of hazardous chemicals and suggests their substitution with acceptable hazard effects. It also offers substitutions with chemicals that give better economic criteria while also satisfying hazard effect limits.

Main Features of ChemSub

• ChemSub offers innovative options for chemical analysis, safety analysis, and hazards analysis through its advanced capabilities and hybrid AI-powered tools

ChemSub offers the following new functions (in addition to other common functions from other
PSEforSPEED tools)

• Database Search – Properties, Hazardous effects, Chemical Uses, Chemical Types and User database
• Chemical Substitution
  – Product Analysis : Product analysis is used to analyze hazard of the product and
  check various data of each chemical in product.
  – Substituted Product: Substituted Product is used for searching the alternative
  compounds and substituting the hazardous composition in the Product.

Due to the growth of various types of industrial technologies and the demand for recovery, re-use and/or replace resources to achieve sustainable development requirements through the principles of circular economy, tools for Life Cycle Assessment for any process and/or product alternative have become essential before a final decision can be made. Life cycle assessment (LCA) is an important tool for the analysis of environmental impacts, resources utilization, waste identification and many more. LCSoft takes as input, results of mass and energy calculations related to a process or product and performs LCC (life cycle costs), Impacts (ReCiPe 2016 based impacts) and foot-prints (ecological, carbon and water).

Process synthesis identifies processing routes needed to convert selected raw materials to desired products.
Flowsheets are common ways to represent a processing route. In Super-O, processing routes are
represented in terms of steps (number of steps needed in a flowsheet), the available alternatives in each
step (called intervals) and the connections between the intervals of different steps.
The process flowsheet represented through a superstructure is modeled through a generic set of models for
each interval and the resulting mathematical programming model (NLP, MILP or MINLP) is solved through
numerical solvers (in-house or external).
The user only needs to describe the superstructure (through a user-interface that guides the user) and
provide the required input data. Super-O generates the script (programming code) to call the numerical
solvers, solves the problem and transfers the results into output files.

PureP-ML predicts 25 pure component properties of organic chemicals. It us based on the group
contribution concept but the model parameters are regressed by machine learning method (Gaussian
Process).
* There is also a data analysis feature.
* The properties are predicted with errors of less than 1% for more than 90% of the data.
* There are two models currently: one for small molecules like refrigerants and another for larger molecules.
In both cases, organic chemicals.

The ProCOSMO software performs phase equilibrium (VLE, SLE, LLE) calculations for binary systems using the COSMO-sac method.
* It requires input of the compound sigma profile, the vapor pressure as a function of temperature, heat of fusion, normal melting point and normal boiling point.
* It includes a database of around 2000 chemicals with stored sigma profiles. Other properties are also available. The database is updated with new compounds.
* Calculates plots of VLE and SLE are currently available
* Current and future work will add the option for LLE, model regression (for UNIQUAC, NRTL, etc)