Filipecka-Szymczyk Katarzyna, Makowska-Janusik Malgorzata, Marczak Wojciech
Faculty of Science and Technology, Jan Dlugosz University, Al. Armii Krajowej 13/15, 42-200 Częstochowa, Poland.
Molecules. 2023 Sep 11;28(18):6562. doi: 10.3390/molecules28186562.
The structure and dynamics of copolymers of 2-hydroxyethyl methacrylate (HEMA) with 2-methacryloyloxyethyl phosphorylcholine (MPC) were studied by molecular dynamics simulations. In total, 20 systems were analyzed. They differed in numerical fractions of the MPC in the copolymer chain, equal to 0.26 and 0.74, in the sequence of mers, block and random, and the water content, from 0 to 60% by mass. HEMA side chains proved relatively rigid and stable in all considered configurations. MPC side chains, in contrast, were mobile and flexible. Water substantially influenced their dynamics. The copolymer swelling caused by water resulted in diffusion channels, pronounced in highly hydrated systems. Water in the hydrates existed in two states: those that bond to the polymer chain and the free one; the latter was similar to bulk water but with a lower self-diffusion coefficient. The results proved that molecular dynamics simulations could facilitate the preliminary selection of the polymer materials for specific purposes before their synthesis.
通过分子动力学模拟研究了甲基丙烯酸2-羟乙酯（HEMA）与2-甲基丙烯酰氧基乙基磷酰胆碱（MPC）共聚物的结构和动力学。总共分析了20个体系。它们在共聚物链中MPC的数值分数上有所不同，分别为0.26和0.74，在单体序列上，有嵌段和无规的，并且水含量从0至60质量%。在所有考虑的构型中，HEMA侧链相对刚性且稳定。相比之下，MPC侧链是可移动且灵活的。水对它们的动力学有显著影响。水引起的共聚物溶胀导致了扩散通道，在高度水合的体系中很明显。水合物中的水存在两种状态：与聚合物链结合的水和自由水；后者类似于本体水，但自扩散系数较低。结果证明，分子动力学模拟可以在聚合物材料合成之前，便于为特定目的进行初步筛选。
