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AlvaroAlvaro OrjuelaOrjuela LondoLondo oo , PhD., PhD.Associate professorAssociate professor

Department of Chemical and Environmental EngineeringDepartment of Chemical and Environmental EngineeringUniversidadUniversidad NacionalNacional de Colombia, Bogotde Colombia, Bogot

Sustainable Process DesignSustainable Process Design

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Energy and feedstock costs are challenges for some chemicals(mainly commodities)

For commodity chemicals (i.e., market prices below $1/kg), theproduct price is affected mainly by raw material costs.

For specialty chemicals (i.e., $2 - $5/kg), process and recoverycosts, including energy, are even larger factors in final prices.

Technology is major challenge for some others: Pharmaceuticals,food and feed, specialty chemicals, and fine chemicals

Research should be focused on downstream processing(separation and purification) and optimization of watermanagement . Process integration taking into account

recycling and waste management U.S. Biobased Products Market Potential and Projections Through 2025. USDA. 2008

Motivation for process designMotivation for process designeconomicseconomics

Cost of wasteCost of waste

Clark, J. Green chemistry: challenges and opportuniti es. Green ChemistryFebruary 1999. 1-8.

Process design stagesProcess design stages

Towler G, Sinnot R. Chemical Engineering Design, Principles, Practice andEconomics of Process and Plant Process Design, 2 nd Ed., Elsevier, 2014, p. 4.

Process design in detailProcess design in detail

Narvaez, P. Diseo de procesos qumicos y bioqumicos. Not as de clase. UniversidadNacional de Colombia. 2014

Knowledge of theproduct: technical

specifications,properties, market

Physical or/andchemical

transformation needs

Chemical routes

Product and raw materialsquality assessment and

storage needs

Process integrationOperations and

Process flowdiagrams

Separation andpurification operations

Knowledge of the rawmaterials and

adjuncts: technicalspecifications,

properties, market

Raw materialpretreatment

Process conditions forselected chemical route

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BiobasedBiobased chemicals designchemicals designprinciplesprinciples

And alsoAnd also

Process SynthesisProcess SynthesisHierarchic & Heuristic (Douglas JM. Conceptual design of chemical processes. NewYork: McGraw-Hill; 1988 ) Previous process knowhow were built upontraditional petrochemical processes. Must use computermodeling . (George W. Huber at UMASS)

Superstructure Computer based multi-objective design. (profits,waste minimization, multi feedstock and product integration,sustainability )Recently accomplished with many assumptions (Grossman atCarnegie Mellon; El-Halwagi at TA&M, Daoutidis at Minnesota)and including the molecular level (Marquardt group at Aachen).

H&H Process SynthesisH&H Process Synthesis

Smith, R.(2005). Chemical process design and integration. Wiley.

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SuperstructureSuperstructure

Ind. Eng. Chem. Res. 2013, 52, 30443064

Major drawbacksMajor drawbacksAlthough design is often well supported by process designsoftware, what about product specifications?

selection of the reaction pathway ?

Thermodynamics and phase equilibria of highlyfunctionalized biobased molecules?

Reaction mechanisms and kinetics

Catalysts and heterogeneous catalytic models

Integrating experiments with the conceptual design can help inplanning and guiding laboratory experiments giving ideas on the

economical range of experimental parameters.

Meet specificationsMeet specificationsPhysicochemical properties Density, viscosity, solubilityparameter, boiling temperature, refraction index, pH, etc. Theseare found in databases (CRC, NIST, DETHERM, DIPPR, Yawsshandbook, Perrys Handbook, Aspen Database, Scifinder, etc.)

Functional properties Related with final application. HBL(hydrophilic-Lipophilic balance), Color, Odor, Nonvolatile matter,Distillation range, Substitution factor (plasticizers, resins,polymers), Drying time (resins, coatings, plasticizer), Resistanceto water, Brightness, etc. These are market-defined and found intechnical data sheets or product specification sheets

Chemical + Functional Acid value, Humidity, Saponificationvalue, Unsaponifiable matter, Ashes, etc.

How to measure them? ASTM, DIN, ISO, AOCS, EN, USP, etc.

Physical risks, health andPhysical risks, health andenvironmentenvironment

Sustainability & Safe and conscious design

Design constrains Toxicity, Eco-toxicity, vapor density, flashpoint, auto ignition, explosion limits, lethal dosage, half-life time,exposure limits. Defined by international regulation. These arefound in MSDS

Environmental impacts metrics Global Warming Potential(GWP), Ozone Depletion Potential (ODP), PhotochemicalOxidation Potential (PCOP), Acidification Potential (AP), NutrientsEnrichement Potential (NEP), Eco-Toxic Potential (ETP), HumanToxicity Potential by Ingestion (HTPI), Human Toxicity Potential byDermal Exposure potential (HTDE). Found in LCAs, EPA,UN,IChemE, etc.

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Regulations and MarketRegulations and Market

Protective Laws and Regulation. Toxicity, environmentalimpacts, potentially harmful uses (illegal drugs, explosives,weapons). Local + global regulations Available at Baselconvention, Rotterdam convention and Stockholm convention,International Conference on Chemicals Management

Market and Pricing. Pricing, world and local production, importsand exports, companies, technologies, product specifications,Existing plants capacities, etc. Available at ICIS ChemicalBusiness, Chemical & Engineering News, FAOSTAT, US ForeignAgricultural Service, UN COMTRADE, UN DATA, OECDStatistics, etc.

Reaction InformationReaction InformationMinimum information Raw materials, stoichiometry, phase,catalysts (if any), Reaction conditions, collateral reactions,undesired behavior (e. g. pyrophoric, extreme heat evolved,explosive). Available at NIST, CASREACT, Chemspyder,Chemsynthesis, Reaxys, etc.

Comparative analysis Raw materials, products and catalysts

Reaction conditions Thermodynamics, kinetics, state of the arton processing technology. Temperature, pressure, phase, flowregime, molar ratio, residence or reaction time, catalyst natureand concentration, etc. Available at Patents, Kirk-Othmer,Ullmanns, Papers and Books.

Compatibility of raw materials Reacting phase, solubility

Questions?Questions?