Systematic Method for Thermomechanically Consistent Coarse-Graining: A Universal Model for Methacrylate-Based Polymers
Systematic Method for Thermomechanically Consistent Coarse-Graining: A Universal Model for Methacrylate-Based Polymers
复制标题
DOI：
10.1021/ct500080h
复制
发表时间：
2014-06-01
影响因子：
5.5
通讯作者：
Keten, Sinan
中科院分区：
文献类型：
--
作者：
Hsu, David D.;Xia, Wenjie;Keten, Sinan
我们提出了一种通用的系统化的每个单体两个珠的粗粒建模策略，用于模拟甲基丙烯酸酯聚合物的热机械行为，其长度和时间尺度远远超过原子模拟。我们通过对从五种不同甲基丙烯酸酯聚合物的共同粗粒珠中心位置获得的概率分布进行玻尔兹曼反演，建立了通用的键合相互作用参数。使用 Lennard-Jones 非键势和指定参数来捕获每个单体侧链基团的显着特征，以匹配从全原子模拟获得的密度和玻璃化转变温度值。使用 Flory Fox 比例关系、单体的自扩散系数和 p(MMA) 的弹性模量来验证所开发的力场。我们的方法建立了一种可转移、高效且准确的尺度桥接策略，用于研究共聚物、聚合物共混物和纳米复合材料的热力学。
We present a versatile systematic two-bead-per-monomer coarse-grain modeling strategy for simulating the thermomechanical behavior of methacrylate polymers at length and time scales far exceeding atomistic simulations. We establish generic bonded interaction parameters via Boltzmann inversion of probability distributions obtained from the common coarse-grain bead center locations of five different methacrylate polymers. Distinguishing features of each monomer side-chain group are captured using Lennard-Jones nonbonded potentials with parameters specified to match the density and glass-transition temperature values obtained from all-atomistic simulations. The developed force field is validated using Flory Fox scaling relationships, self-diffusion coefficients of monomers, and modulus of elasticity for p(MMA). Our approach establishes a transferable, efficient, and accurate scale-bridging strategy for investigating the thermomechanics of copolymers, polymer blends, and nanocomposites.