Yancheng Tao, Yeqi Yan, Zexin Liu, Chuanke Liang, Haixia Wang, Tao Li
{"title":"电场作用下油包水乳剂聚结特性的分子动力学研究","authors":"Yancheng Tao, Yeqi Yan, Zexin Liu, Chuanke Liang, Haixia Wang, Tao Li","doi":"10.1134/S0036024424703540","DOIUrl":null,"url":null,"abstract":"<p>Using molecular dynamics simulations, this study investigates the dynamic coalescence of water droplets in oil-in-water emulsions under the influence of electric fields, from a microscopic perspective. The effects of electric field strength, field type, droplet position, and ion concentration on coalescence were systematically analyzed. The results indicate that, under a direct current (DC) electric field, the condition of <i>E</i> = 0.03 V/Å is the most optimal for droplet coalescence among all tested DC field conditions. Under a rectangular alternating current (AC) electric field, the condition of <i>E</i> = 0.045 V/Å–80 ps yielded the best coalescence performance. Compared to the DC field, the rectangular AC field facilitates coalescence between droplets positioned at greater distances. Defining the contact time of droplets with an ion concentration of 40 N as <i>t</i><sub>40N</sub>, the corresponding contact times for other concentrations are denoted as <i>t</i><sub>0N</sub>, <i>t</i><sub>20Ν</sub>, and <i>t</i><sub>60N</sub>. The contact times under different ion concentrations follow the order: in the DC field, <i>t</i><sub>40N</sub> < <i>t</i><sub>20N</sub> < <i>t</i><sub>60N</sub> < <i>t</i><sub>0N</sub>, while in the rectangular AC field, <i>t</i><sub>20N</sub> < <i>t</i><sub>40N</sub> < <i>t</i><sub>0N</sub> < <i>t</i><sub>60N</sub>. For the same ion concentration, the time required to complete coalescence in the rectangular AC field is longer than in the DC field.</p>","PeriodicalId":767,"journal":{"name":"Russian Journal of Physical Chemistry A","volume":"99 3","pages":"498 - 512"},"PeriodicalIF":0.7000,"publicationDate":"2025-04-14","publicationTypes":"Journal Article","fieldsOfStudy":null,"isOpenAccess":false,"openAccessPdf":"","citationCount":"0","resultStr":"{\"title\":\"Molecular Dynamics Study of the Coalescence Characteristics of Water-in-Oil Emulsions under the Action of Electric Field\",\"authors\":\"Yancheng Tao, Yeqi Yan, Zexin Liu, Chuanke Liang, Haixia Wang, Tao Li\",\"doi\":\"10.1134/S0036024424703540\",\"DOIUrl\":null,\"url\":null,\"abstract\":\"<p>Using molecular dynamics simulations, this study investigates the dynamic coalescence of water droplets in oil-in-water emulsions under the influence of electric fields, from a microscopic perspective. The effects of electric field strength, field type, droplet position, and ion concentration on coalescence were systematically analyzed. The results indicate that, under a direct current (DC) electric field, the condition of <i>E</i> = 0.03 V/Å is the most optimal for droplet coalescence among all tested DC field conditions. Under a rectangular alternating current (AC) electric field, the condition of <i>E</i> = 0.045 V/Å–80 ps yielded the best coalescence performance. Compared to the DC field, the rectangular AC field facilitates coalescence between droplets positioned at greater distances. Defining the contact time of droplets with an ion concentration of 40 N as <i>t</i><sub>40N</sub>, the corresponding contact times for other concentrations are denoted as <i>t</i><sub>0N</sub>, <i>t</i><sub>20Ν</sub>, and <i>t</i><sub>60N</sub>. The contact times under different ion concentrations follow the order: in the DC field, <i>t</i><sub>40N</sub> < <i>t</i><sub>20N</sub> < <i>t</i><sub>60N</sub> < <i>t</i><sub>0N</sub>, while in the rectangular AC field, <i>t</i><sub>20N</sub> < <i>t</i><sub>40N</sub> < <i>t</i><sub>0N</sub> < <i>t</i><sub>60N</sub>. For the same ion concentration, the time required to complete coalescence in the rectangular AC field is longer than in the DC field.</p>\",\"PeriodicalId\":767,\"journal\":{\"name\":\"Russian Journal of Physical Chemistry A\",\"volume\":\"99 3\",\"pages\":\"498 - 512\"},\"PeriodicalIF\":0.7000,\"publicationDate\":\"2025-04-14\",\"publicationTypes\":\"Journal Article\",\"fieldsOfStudy\":null,\"isOpenAccess\":false,\"openAccessPdf\":\"\",\"citationCount\":\"0\",\"resultStr\":null,\"platform\":\"Semanticscholar\",\"paperid\":null,\"PeriodicalName\":\"Russian Journal of Physical Chemistry A\",\"FirstCategoryId\":\"92\",\"ListUrlMain\":\"https://link.springer.com/article/10.1134/S0036024424703540\",\"RegionNum\":4,\"RegionCategory\":\"化学\",\"ArticlePicture\":[],\"TitleCN\":null,\"AbstractTextCN\":null,\"PMCID\":null,\"EPubDate\":\"\",\"PubModel\":\"\",\"JCR\":\"Q4\",\"JCRName\":\"CHEMISTRY, PHYSICAL\",\"Score\":null,\"Total\":0}","platform":"Semanticscholar","paperid":null,"PeriodicalName":"Russian Journal of Physical Chemistry A","FirstCategoryId":"92","ListUrlMain":"https://link.springer.com/article/10.1134/S0036024424703540","RegionNum":4,"RegionCategory":"化学","ArticlePicture":[],"TitleCN":null,"AbstractTextCN":null,"PMCID":null,"EPubDate":"","PubModel":"","JCR":"Q4","JCRName":"CHEMISTRY, PHYSICAL","Score":null,"Total":0}
Molecular Dynamics Study of the Coalescence Characteristics of Water-in-Oil Emulsions under the Action of Electric Field
Using molecular dynamics simulations, this study investigates the dynamic coalescence of water droplets in oil-in-water emulsions under the influence of electric fields, from a microscopic perspective. The effects of electric field strength, field type, droplet position, and ion concentration on coalescence were systematically analyzed. The results indicate that, under a direct current (DC) electric field, the condition of E = 0.03 V/Å is the most optimal for droplet coalescence among all tested DC field conditions. Under a rectangular alternating current (AC) electric field, the condition of E = 0.045 V/Å–80 ps yielded the best coalescence performance. Compared to the DC field, the rectangular AC field facilitates coalescence between droplets positioned at greater distances. Defining the contact time of droplets with an ion concentration of 40 N as t40N, the corresponding contact times for other concentrations are denoted as t0N, t20Ν, and t60N. The contact times under different ion concentrations follow the order: in the DC field, t40N < t20N < t60N < t0N, while in the rectangular AC field, t20N < t40N < t0N < t60N. For the same ion concentration, the time required to complete coalescence in the rectangular AC field is longer than in the DC field.
期刊介绍:
Russian Journal of Physical Chemistry A. Focus on Chemistry (Zhurnal Fizicheskoi Khimii), founded in 1930, offers a comprehensive review of theoretical and experimental research from the Russian Academy of Sciences, leading research and academic centers from Russia and from all over the world.
Articles are devoted to chemical thermodynamics and thermochemistry, biophysical chemistry, photochemistry and magnetochemistry, materials structure, quantum chemistry, physical chemistry of nanomaterials and solutions, surface phenomena and adsorption, and methods and techniques of physicochemical studies.