The origins of low and high interactions of polar groups with water molecules are still unknown and need to be further examined for effective future membrane synthesis and modification. The primary aim of this research study is to provide a comprehensive overview of the interactions at the molecular level occurring between water molecules and the fragments of hydrophobic and hydrophilic membranes based on pair interaction energy decomposition analysis (PIEDA) as part of the fragment molecular orbital (FMO) method’s framework. This direction is critical, since a research study of the reasons for water and membrane interactions can help design groundbreaking membranes with superior hydrophilicity characteristics. To accomplish this, the computational studies, the Polyvinylidene fluoride (PVDF [H(–CH₂–CF₂–)₄CH₃]) and Polyacrylonitrile (PAN [(H(–CH₂–CH(CN)–)₄CH₃]) membranes were considered as models for hydrophobic and hydrophilic membranes, respectively. Density-functional theory (DFT), based on B3LYP functional and split-valance 6-311+G (d,p) basis sets, was used in order to optimize the geometry of PAN, PVDF, and their complexes with different numbers of water molecules. Furthermore, fragment molecular orbit (FMO) and the Pair Interaction Energy Decomposition Analysis (PIEDA) were carefully interrogated. These types of analyses included the inter fragment interaction energy (IFIE), like the electrostatic (ES), exchange repulsion (EX), charge-transfer and mixing term (CT + mix) energies. Furthermore, the hydrophilicity and hydrophobicity of the origins of membrane function groups were experimentally evaluated through Fourier-transform infrared spectroscopy (FTIR- ATR), ¹³C cross polarization magic angle spinning (¹³C CP MAS) Solid State Nuclear magnetic resonance SSNMR, and Fourier transform Raman (FT-Raman) spectroscopies. Confocal microscopic approach was used to interrogate water transport and the interactions between fluorescence particles and membrane layers. Furthermore, the Infrared (IR) spectroscopy was performed to investigate interaction between water molecules and PVDF and PAN. The theoretical results had a good agreement with experimental result.

极性基团与水分子的低和高相互作用的起源仍然未知，需要进一步检查以实现未来有效的膜合成和改性。本研究的主要目的是基于对相互作用能量分解分析 (PIEDA) 作为片段分子轨道的一部分，全面概述水分子与疏水和亲水膜片段之间发生的分子水平的相互作用。 FMO) 方法的框架。这个方向至关重要，因为对水和膜相互作用原因的研究有助于设计具有优异亲水性特性的突破性膜。为了实现这一点，计算研究，聚偏二氟乙烯（PVDF [H(–CH ₂ –CF₂ –) ₄ CH ₃ ]) 和聚丙烯腈 (PAN [(H(–CH ₂ –CH(CN)–) ₄ CH ₃]) 膜分别被认为是疏水膜和亲水膜的模型。密度泛函理论 (DFT)，基于 B3LYP 泛函和分裂价 6-311+G (d,p) 基组，用于优化 PAN、PVDF 及其与不同数量水的配合物的几何形状分子。此外，碎片分子轨道 (FMO) 和对相互作用能量分解分析 (PIEDA) 进行了仔细询问。这些类型的分析包括片段间相互作用能 (IFIE)，如静电 (ES)、交换排斥 (EX)、电荷转移和混合项 (CT + mix) 能量。此外，通过傅里叶变换红外光谱 (FTIR-ATR) ^{13对膜官能团起源的亲水性和疏水性进行了实验评估。}C交叉极化魔角旋转（¹³ C CP MAS）固态核磁共振SSNMR，以及傅里叶变换拉曼（FT-Raman）光谱。共焦显微方法用于询问水的运输以及荧光颗粒和膜层之间的相互作用。此外，进行红外 (IR) 光谱以研究水分子与 PVDF 和 PAN 之间的相互作用。理论结果与实验结果吻合较好。