A model-based solvent selection and design framework for organic coating formulations

Research output: Contribution to journalJournal articleResearchpeer-review

Abstract

Selection of solvents and calculation of their composition in the final product, is a critical step in coating formulation design. This task can be facilitated by computer-aided methods if the necessary thermodynamic and group contribution property models along with chemical property data are available for the ingredients under consideration. However, these computer-aided procedures must be supplemented and verified by using experimental procedures. Hence, the computer-aided stage can be used to speed-up the solvent selection and design process, efficiently utilize experimental resources and serve as a guide for the formulation chemist.

We present in this work an adaption of the generic Computer-Aided Product Design (CAPD) methodology for organic coating formulations. Herein, the paper discusses a model-based framework developed for the design of solvents for such coatings. The applicability of this framework is tested via a case study wherein, solvents for the dispersion of two specific organic pigments are required to be determined, when acrylic polymers are used as dispersing aids.
Original languageEnglish
Article number105471
JournalProgress in Organic Coatings
Volume140
Number of pages9
ISSN0300-9440
DOIs
Publication statusPublished - 2020

Keywords

  • Solvent design
  • Organic coatings
  • Chemical property data
  • Thermodynamic models
  • Computer-aided algorithms

Cite this

@article{a465356b03fa45e0a06ade990371afb8,
title = "A model-based solvent selection and design framework for organic coating formulations",
abstract = "Selection of solvents and calculation of their composition in the final product, is a critical step in coating formulation design. This task can be facilitated by computer-aided methods if the necessary thermodynamic and group contribution property models along with chemical property data are available for the ingredients under consideration. However, these computer-aided procedures must be supplemented and verified by using experimental procedures. Hence, the computer-aided stage can be used to speed-up the solvent selection and design process, efficiently utilize experimental resources and serve as a guide for the formulation chemist.We present in this work an adaption of the generic Computer-Aided Product Design (CAPD) methodology for organic coating formulations. Herein, the paper discusses a model-based framework developed for the design of solvents for such coatings. The applicability of this framework is tested via a case study wherein, solvents for the dispersion of two specific organic pigments are required to be determined, when acrylic polymers are used as dispersing aids.",
keywords = "Solvent design, Organic coatings, Chemical property data, Thermodynamic models, Computer-aided algorithms",
author = "Jhamb, {Spardha Virendra} and Xiaodong Liang and Kim Dam-Johansen and Kontogeorgis, {Georgios M.}",
year = "2020",
doi = "10.1016/j.porgcoat.2019.105471",
language = "English",
volume = "140",
journal = "Progress in Organic Coatings",
issn = "0300-9440",
publisher = "Elsevier",

}

TY - JOUR

T1 - A model-based solvent selection and design framework for organic coating formulations

AU - Jhamb, Spardha Virendra

AU - Liang, Xiaodong

AU - Dam-Johansen, Kim

AU - Kontogeorgis, Georgios M.

PY - 2020

Y1 - 2020

N2 - Selection of solvents and calculation of their composition in the final product, is a critical step in coating formulation design. This task can be facilitated by computer-aided methods if the necessary thermodynamic and group contribution property models along with chemical property data are available for the ingredients under consideration. However, these computer-aided procedures must be supplemented and verified by using experimental procedures. Hence, the computer-aided stage can be used to speed-up the solvent selection and design process, efficiently utilize experimental resources and serve as a guide for the formulation chemist.We present in this work an adaption of the generic Computer-Aided Product Design (CAPD) methodology for organic coating formulations. Herein, the paper discusses a model-based framework developed for the design of solvents for such coatings. The applicability of this framework is tested via a case study wherein, solvents for the dispersion of two specific organic pigments are required to be determined, when acrylic polymers are used as dispersing aids.

AB - Selection of solvents and calculation of their composition in the final product, is a critical step in coating formulation design. This task can be facilitated by computer-aided methods if the necessary thermodynamic and group contribution property models along with chemical property data are available for the ingredients under consideration. However, these computer-aided procedures must be supplemented and verified by using experimental procedures. Hence, the computer-aided stage can be used to speed-up the solvent selection and design process, efficiently utilize experimental resources and serve as a guide for the formulation chemist.We present in this work an adaption of the generic Computer-Aided Product Design (CAPD) methodology for organic coating formulations. Herein, the paper discusses a model-based framework developed for the design of solvents for such coatings. The applicability of this framework is tested via a case study wherein, solvents for the dispersion of two specific organic pigments are required to be determined, when acrylic polymers are used as dispersing aids.

KW - Solvent design

KW - Organic coatings

KW - Chemical property data

KW - Thermodynamic models

KW - Computer-aided algorithms

U2 - 10.1016/j.porgcoat.2019.105471

DO - 10.1016/j.porgcoat.2019.105471

M3 - Journal article

VL - 140

JO - Progress in Organic Coatings

JF - Progress in Organic Coatings

SN - 0300-9440

M1 - 105471

ER -