Computer aided molecular design coupled with molecular dynamics as a novel approach to design new lubricants

In this work we present an approach to design lubricants, based on Computer Aided Molecular Design (CAMD) methodologies for the design of an ionic liquid based lubricant, coupled with molecular dynamics to validate the molecular design. The case of study is an ionic liquid based lubricant for use in automo-tive engine applications, the design meets SAE 40 monograde standard. CAMD model uses Quantitative Structure Property Relationship (QSPR) methods for estimate properties. CAMD model is solved as MINLP problem using classical optimization techniques. The validation of properties and chemical feasibility of the molecule is performed using classical molecular dynamics simulations. Results shows good agree-ment with experimental results from literature. Hence, a reduction in time and investment necessary for design new materials can be achieved by combining CAMD and molecular dynamic methodologies. (C) 2021 Published by Elsevier Ltd.