Center for Integrated Nanotechnologies, Sandia National Laboratories, Albuquerque, New Mexico 87185, United States.
ACS Macro Lett. 2022 Feb 15;11(2):217-222. doi: 10.1021/acsmacrolett.1c00649. Epub 2022 Jan 18.
The overlap concentration * of sodium polystyrene sulfonate in water is calculated using multichain atomistic and coarse grained (CG) simulations for a range of chain lengths. Fully atomistic molecular dynamics simulations are carried out for = 32-192 monomers. The CG model was parameterized to match the end-to-end distance from the atomistic simulations at small and allows us to simulate a much larger . Treating the hydrophobic backbone by inclusion of attraction between monomers is an essential addition to the CG model. The simulation * are in agreement with experimental data, yet at *, the chains are not fully stretched, even for as large as 1200. This implies that none of the experimental systems are in the scaling regime and to reach the scaling regime for NaPSS chains much longer than = 1200 are required.
用多链原子和粗粒（CG）模拟计算了一系列链长的聚苯乙烯磺酸钠的重叠浓度 *。对于 = 32-192 个单体进行了全原子分子动力学模拟。CG 模型的参数化是为了匹配原子模拟在小 时的端到端距离，并允许我们模拟更大的 。通过在 CG 模型中加入单体之间的吸引力来处理疏水性主链是必不可少的。模拟 * 与实验数据一致，但在 * 时，即使对于大到 1200 的 ，链也没有完全伸展。这意味着没有一个实验系统处于标度区域，要达到 NaPSS 链的标度区域，需要比 = 1200 长得多的链。
