The manufacture of detergent products such as laundry detergents, household cleaners and fabric softeners are of increasing interest to the consumer oriented chemical industry. Surfactants are the most important ingredient in detergent formulations, as they are responsible for the bulk of the cleaning power. In this research, a methodology has been developed to design a detergent product using computational tools. Different surfactant systems, such as single anionic, single nonionic, and binary mixtures of anionic-nonionic surfactants are covered in this work. Important surfactant properties such as critical micelle concentration (CMC), cloud point (CP), hydrophiliclipophilic balance (HLB) and molecular weight (MW) have been identified. A group contribution (GC) method with the aid of computer modelling was used to determine the CMC, CP, and MW of surfactant molecules. The design of a surfactant molecule can be formulated as a multi-objective optimization problem that tradeoffs between CMC, CP, HLB and MW. Consequently, a list of plausible nonionic surfactant structures has been developed with the selected surfactant being incorporated into a binary surfactant mixture. Additives such as antimicrobial agents, anti-redeposition agents, builders, enzymes, and fillers were also considered and incorporated into a hypothetical detergent formulation together with the binary surfactant mixture. The typical ingredients and their compositions in detergent formulations are presented in the final stage of the detergent product design.

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