Computer-aided design and solvent selection for organic paint and coating formulations

Abstract

A methodology for product design of organic coatings is developed to help a formulator screen, modify, or design a paint formulation according to the desired functionality. The computer-aided product design (CAPD) method aims to improve and expand the current state of computer-aided coating formulation through a combination of databases and models capable of estimating various physicochemical properties. Additional paint-specific component interactions are considered, and new properties and estimation methods are included that better suit modern environmental, health, and safety-related considerations in the product design of paints. This work aims to provide a clear description of all property models, estimation methods, tools, and software used throughout the systematic framework. The solvent selection methodology is tested for several commercial paint formulations, using the original solvent mixtures to verify the results, while providing formulation alternatives to guide further experimental testing. For investigated case studies, the methodology provides both viable formulations and solvent selection alternatives. The suggested options can be used to retain key functionalities while lowering cost, substituting unwanted ingredients, or improving factors including health and safety, as indicated by lethal concentration, flash points, and biodegradability.Abbreviations: BOD 5 /COD, 5-day biological oxygen demand/chemical oxygen demand; C, cost; CAMD, computer-aided molecular design; CAPD, computer-aided product design; CI, connectivity index; EH&S, Environment, Health and Safety; GC, group contribution; GC + , group contribution and connectivity index; ∆G mix , Gibb's energy of mixing; HAP, hazardous air pollutant; HSP, Hansen solubility parameter; LC 50 , 50% lethal concentration; MG, Marrero and Gani; MixD, mixture design algorithm; R a , Hansen solubility parameter distance; R o , radius of interaction; RED, relative energy distance; t 90 , time to 90% evaporation; T f , flash temperature; TPD, tangent plane distance; VOC, volatile organic compound; x i , molar fraction; δ D , dispersion partial solubility parameter; δ P , polar partial solubility parameter; δ H , hydrogen-bonding partial solubility parameter; V m , molar volume; v, kinematic viscosity; μ, dynamic viscosity; σ, surface tension.

A View on the Future of Applied Thermodynamics

“…In product design the reverse is done, and compounds and compositions are calculated that provide certain functionality. Big challenges in product design are related to this reverse calculation, as well as how to define the desired functionality in quantitative terms; thus, one key aspect is the translation of product functionality to target properties . To be successful, this will require a cultural change in how product design is done in practice …”

Hansen Solubility Parameters Applied to the Extraction of Phytochemicals

“…The HSPs are still used in paint and coating formulations, such as cleaning materials that remove them from surfaces [ 10 , 11 , 12 , 13 ]. They are also used in the formulation, dissolution, and storage stability of drugs for humans [ 14 , 15 , 16 ] and in the development of pest control agents [ 17 ].…”

Flame Retardant Coatings: Additives, Binders, and Fillers

“…These vital characters include overall viscosity, flowability and sprayability, dispersibility and homogeneity, and the optical properties of the coating itself, such as opacity and transparency [ 14 , 15 ]. Moreover, the accurate dosages and mixing procedure of coating additives are also key vital factors in establishing the functionality of the coating system [ 16 , 17 ].…”