Simulation and experimental study on the method for reducing the pour point of pentaerythritol ester

Abstract

The low temperature flow properties of synthetic esters were investigated based on molecular dynamics simulations, and the influence of the molecular structure of pentaerythritol esters on the pour point was explored. When the carbon number and parity of the ester chain are the same, the pour point of the ester with a branched chain is relatively low. The pour point is related to the position of the branched chain, which near the ester group or methyl group is slightly less effective in reducing the pour point than in the β-C position. When the number of carbons in the ester chain increases from an even to an odd number (from 6 to 7, or from 8 to 9), the pour point rises by approximately 14.5°C (from −47.65°C to −33.15°C) or 9.5°C (from −9.65°C to −0.15°C). When the number of carbons increases from odd to even numbers (from 7 to 8, or from 9 to 10), the pour point rises by approximately 23.5°C (from −33.15°C to −9.65°C) or 15.5°C (−0.15°C to 15.35°C). The branched-chain modification method for reducing the pour point of pentaerythritol ester has been proposed. The pour point of the pentaerythritol ester was −40°C when the percentage of branched chain acid in the raw material was 10% and 15%.