The low temperature flow properties of synthetic esters were investigated based on molecular dynamics simulations,and the influence of the molecular structure of pen-taerythritol esters on the pour point was explored....The low temperature flow properties of synthetic esters were investigated based on molecular dynamics simulations,and the influence of the molecular structure of pen-taerythritol 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 theβ-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℃(from−47.65℃ to−33.15℃)or 9.5℃(from−9.65℃ to−0.15℃).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℃(from−33.15℃ to−9.65℃)or 15.5℃(−0.15℃ to 15.35℃).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℃ when the percentage of branched chain acid in the raw material was 10%and 15%.展开更多
基金National Natural Science Foundation of China,Grant/Award Number:52130707Fundamental Research Funds for the Central Universities,Grant/Award Number:2022CDJJJ-012111 Project of the Ministry of Education,China,Grant/Award Number:BP0820005。
文摘The low temperature flow properties of synthetic esters were investigated based on molecular dynamics simulations,and the influence of the molecular structure of pen-taerythritol 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 theβ-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℃(from−47.65℃ to−33.15℃)or 9.5℃(from−9.65℃ to−0.15℃).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℃(from−33.15℃ to−9.65℃)or 15.5℃(−0.15℃ to 15.35℃).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℃ when the percentage of branched chain acid in the raw material was 10%and 15%.
