A novel hybrid population balance - Brownian dynamics method for simulating the dynamics of polymer-bridged colloidal latex particle suspensions
A novel hybrid population balance - Brownian dynamics method for simulating the dynamics of polymer-bridged colloidal latex particle suspensions
复制标题
一种新颖的混合群体平衡——模拟聚合物桥胶体乳胶颗粒悬浮液动力学的布朗动力学方法
DOI：
10.1122/1.4996064
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发表时间：
2018
影响因子：
3.3
通讯作者：
R. Larson
中科院分区：
文献类型：
--
作者：
E. Hajizadeh;Shi Yu;Shihu Wang;R. Larson
我们开发了一种新型混合群体平衡-布朗动力学（Pop-BD）模拟技术，用于研究由遥爪聚合物（例如由聚环氧乙烷聚氨酯桥接的乳胶颗粒）可逆桥接的胶体悬浮液的相行为和线性粘弹性响应。 Pop-BD 方法将乳胶颗粒上遥爪聚合物链的桥环交换动力学的一组群体平衡方程的解与控制乳胶颗粒动力学的布朗动力学模拟结合起来。确定了两个弛豫时间，对应于乳胶颗粒的桥缔合/解离和桥联颗粒瞬态网络的弛豫。根据 Pop-BD 方程计算出的弛豫模量与在等于或大于聚合物桥弛豫时间的时间尺度上对胶体和聚合物进行完全显式 BD 模拟的弛豫模量相匹配。
We developed a novel hybrid population balance-Brownian dynamics (Pop-BD) simulation technique to investigate the phase behavior and linear viscoelastic response of suspensions of colloids bridged reversibly by telechelic polymers such as latex particles bridged by polyethylene oxide urethanes. The Pop-BD method couples the solution of a set of population balance equations of the bridge-to-loop exchange kinetics of the telechelic polymer chains on the latex particles with Brownian dynamics simulations governing the dynamics of the latex particles. Two relaxation times are identified, corresponding to bridge association/dissociation from the latex particle and relaxation of the transient network of bridged particles. The relaxation modulus computed from the Pop-BD equations matches that for fully explicit BD simulations of both colloids and polymers at time scales equal to or greater than the polymer bridge relaxation time.