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United States Department of Agriculture

Agricultural Research Service

Title: Development of Bio-Based Synthetic Fluids: Application of Molecular Modeling

Authors
item Adhvaryu, A - PA STATE UNIV
item Sharma, B - PA STATE UNIV
item Erhan, Sevim

Submitted to: Society of Tribologists and Lubrication Engineers
Publication Type: Abstract Only
Publication Acceptance Date: May 20, 2004
Publication Date: N/A

Technical Abstract: Environmental awareness has paved the way for new generation lubricants and fluids based on renewable resources that are nontoxic and eco-friendly. These fluids show promise of potential replacements for mineral oil in various agricultural, marine, forestry, and industrial applications. Results from minimum energy calculation, steric geometry, and electronic charge distribution of synthetic fluids with different molecuar structure will explain the fundamental properties of ester based fluids. The optimization approach will include computer based molecular designing of functionalized triglyceride structures at the site of C-C unsaturation; calculation of computationally derived descriptors and developing synthetic routes for modeled structures. This study illustrates the use of molecular dynamics simulation and custom designing in developing new lubricants with better performance properties.

Last Modified: 9/10/2014
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