基于分子模拟的丙烯酰胺/丙烯酸钠/2-丙烯酰胺基-2-甲基丙磺酸钠共聚物耐温机理
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中石化(北京)化工研究院有限公司

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TE357.462

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中石化科研创新项目(420055-3)。


Mechanism of temperature resistance of AM/AANa/AMPSNa copolymer based on molecular simulation
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SINOPEC (Beijing) Research Institute of Chemical Industry Co., Ltd

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    摘要:

    为了在分子原子尺度研究在高温环境中聚丙烯酰胺溶液性能,通过实验方法与分子动力学模拟相结合,建立部分水解聚丙烯酰胺(partially hydrolyzed polyacrylamide, HPAM)和AM/AANa/AMPSNa共聚物(acrylamide/ Sodium acrylate/ 2-acrylamide-2-methylpropanesulfonate sodium copolymer, P(AM/AANa/AMPSNa))分子模型。从聚合物分子链刚柔性、氢键、水化层、相互作用能以及盐阳离子影响等方面,系统研究了两种聚合物在高温下的溶液性质,并阐释P(AM/AANa/AMPSNa)耐温作用微观机理。研究结果表明,在P(AM/AANa/AMPSNa)分子链上引入含甲基和磺化基团的侧链后,分子链刚性增加,同时磺酸基团与水形成更多的氢键且寿命更长;同时,强极性的磺酸基团使其水化层更加致密,阻碍了高温下阳离子对P(AM/AANa/AMPSNa)的静电屏蔽作用;不同温度条件下P(AM/AANa/AMPSNa)分子间非键相互作用更强,微观上分子链具有更强保水作用,宏观上具有更高粘度。

    Abstract:

    In order to study the solution properties of polyacrylamide at high temperatures at the molecular-atomic scale, the molecular models of partially hydrolyzed polyacrylamide (HPAM) and AM/AANa/AMPSNa copolymer (P(AM/AANa/AMPSNa)) have been established through a combination of experimental methods and molecular dynamics simulations. The solution properties of the two polymers at elevated temperatures were systematically investigated in terms of polymer chain rigidity and flexibility, hydrogen bonding, hydration layer, interaction energy and the effect of salt cation, and the micro-mechanism of temperature resistance of P(AM/AANa/AMPSNa) was explained. The results show that the introduction of side chains containing methyl and sulfonated groups into the molecular chain of P(AM/AANa/AMPSNa) could increase the rigidity of the molecular chain, more hydrogen bonds are formed between sulfonated groups and water and has longer lifetime. At the same time, the strong polar sulfonic acid group makes the hydration layer denser, which results in the weaker static shielding effect of the cations on the P(AM/AANa/AMPSNa). Under different temperature conditions, P(AM/AANa/AMPSNa) has stronger intermolecular non-bonding interactions, stronger water retention effect of the molecular chain at the microscopic level, and higher viscosity at the macroscopic level.

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胡晓娜,伊卓,刘希,等. 基于分子模拟的丙烯酰胺/丙烯酸钠/2-丙烯酰胺基-2-甲基丙磺酸钠共聚物耐温机理[J]. 科学技术与工程, , ():

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  • 收稿日期:2024-01-12
  • 最后修改日期:2024-04-01
  • 录用日期:2024-04-08
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