Dissipative particle dynamics simulation on the association properties of fluorocarbon-modified polyacrylamide copolymers

Abstract

The hydrophobic association properties of a modified polyacrylamide (HMPAM) solution are attributed to the composition of the solution and environmental factors. In this study, the hydrophobic association of fluorocarbon-modified polyacrylamide aqueous solutions has been investigated on a mesoscopic level by considering the variation of root mean square (RMS) end-to-end distances using dissipative particle dynamics (DPD) simulations. The hydrophobic association depends on the hydrophobic behavior of the groups incorporated, the environmental temperature, the addition of salts and the shear. The embedded fluorocarbon units in the polyacrylamide chains are trifluoroethyl methacrylate, hexafluorobuyl methacrylate and dodecafluoroheptyl methacrylate, respectively, and the corresponding copolymers are expressed as P(AM-AANa-3F), P(AM-AANa-6F) and P(AM-AANa-12F). The modeling results show that P(AM-AANa-12F) has the strongest hydrophobic interactions among the three copolymers. The hydrophobic association of P(AM-AANa-12F) solutions in pure water is lower than that of corresponding salt-water solutions and shows stronger positive salinity sensitivity. P(AM-AANa-12F) can maintain its hydrophobic association in aqueous solution at high temperature, and its three-dimensional network can be reformed after shear. These conclusions are consistent with the experimental and theoretical results.

Dynamics simulation on the associative properties of amphiphilic functional monomer modified polyacrylamide copolymers

“…The simulation methods are used to study molecular-scale interactions including quantum mechanics, molecular mechanics, molecular dynamics (MD) and Monte Carlo methods. Among these methods, MD simulation is a widely applied method in the fields of chemistry, biology and materials science [3] .…”

“…In addition, R H and R g of a polymeric molecule in a solvent can be used to predict an approximation of the [η] via [27,28] , 3 (3), the intrinsic viscosity is determined by both R g 3 and Φ. As in Fig.…”

“…Therefore, we can use R g and R H to predict [η] changes for HM-HPAM or HM-PAM solutions with different ionic strengths as Eqs. (3,4) shown. Similar results were seen in HM-HPAM (2, 3, and 4)/HM-PAM (2, 3, and 4).…”

Mesoscopic Simulation of Centrifugal Melt Electrospinning of PPESK

“…Among the forces responsible for such stretching dynamics, the centrifugal force F c acts as the dominant driving force for the circular motion of the jet. This force is related to the angular velocity Ω and the calculation formula is [ 21,22 ] $$$$\begin{equation}\overrightarrow {{F_{\mathrm{c}}}} = \ m\vec{\Omega } \times \vec{v}\end{equation}$$$$In this equation, “ m ” denotes the particle mass, and this study assumes it equals 1. “ v ” represents the absolute particle velocity.…”

Synergism between Hydrophobically Modified Polyacrylic Acid and Wormlike Micelles

“…疏水缔合聚合物的研究 在学术和工业领域倍受关注, 其溶液已经广泛应用 于三次采油、 流体减阻和清洁压裂液等领域. 2 蠕虫 状胶束一般由离子型表面活性剂自组装形成. 当表 面活性剂浓度达到临界交叠浓度后, 蠕虫状胶束互 相缠绕形成类似于聚合物的三维网状结构, 使溶液 具有类似聚合物溶液的粘弹性.…”