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

SAXS-guided unbiased coarse-grained Monte Carlo simulation for identification of self-assembly nanostructures and dimensions

“…The seeded nanostructures for performing the SAXS-guided MC simulations are obtained from results mentioned in previously published experimental characterization studies. 34–36…”

“…The seeded nanostructures for performing the SAXS-guided MC simulations are obtained from results mentioned in previously published experimental characterization studies. [34][35][36] In calculating the SAXS discrepancy values, the computationally derived SAXS profiles are obtained using the Debye's equation. The SAXS scattering intensities are calculated within the range of 0-0.25 Å À1 .…”

“…61 In future studies, an effective design of DBC based complex fluids can be considered by implementing the CGMC simulations developed in this work and by following the molecular design heuristics proposed in recent studies found in the literature. [34][35][36] Additionally, an effective design of DBC based complex fluids can be considered by implementing the CGMC simulations developed in this work and by following the molecular design heuristics proposed in recent studies found in the literature. [34][35][36] Remark 5: to highlight the thermal stability of DBC microstructures, a plot of the SAXS discrepancy values of the structures obtained from CGMC simulations with increasing temperatures is shown in Fig.…”

“…[34][35][36] Additionally, an effective design of DBC based complex fluids can be considered by implementing the CGMC simulations developed in this work and by following the molecular design heuristics proposed in recent studies found in the literature. [34][35][36] Remark 5: to highlight the thermal stability of DBC microstructures, a plot of the SAXS discrepancy values of the structures obtained from CGMC simulations with increasing temperatures is shown in Fig. 14.…”

Machine-learning-assisted molecular design of phenylnaphthylamine-type antioxidants

“…Organic materials such as lubricants and polymers have a broad range of applications and have become indispensable in everyday life. 1,2 However, these materials oxidize over time and eventually lose their practical value. Ester lubricants have extensive applications owing to their high viscosity index, excellent lubricity, and biodegradability, 3 but they show poor oxidative stability in extreme working environments.…”