共聚物和兩性離子聚合物之離子液體的動力學模擬分析

Abstract

能源議題一直以來都是科學家在探究的一個領域，從石化能源到綠色能源都有各式各樣的研究，而能源也帶來了很多環境相關的議題，其中溫室效應與氣候變遷是最常見的問題。為了因應這些問題，如何開源節流就是一個值得我們去研究的問題。在各種能源出現，研究各種發電成本、環境影響，轉換效率等情況中，如何能夠有效利用目前的電量亦即吾人可一併探討的問題，而人類生活中最常使用的能源即電能，最主要的儲存方式電池就是本篇文章探討的重點。近年來，離子液體因為其低的蒸氣壓、廣泛的液態範圍、可調節的性質、廣泛的溶解性和高穩定性等特性而受到各領域的推崇與研究，而離子液體在電池系統中可以扮演多個角色，如: 電解質、薄膜、溶劑、儲存電能等，同時離子液體也被視為綠色溶液，並且可以增加電池的效能、安全性、容量、能量密度、摺疊性、彎曲性等優越的條件。本文將探討兩種類型的聚離子液體:1. 共聚物(Copolymer )2. 兩性離子聚合物(Zwitterionic Polymer)之動力學模擬分析，先用Gaussian軟體建立單體模型並進行量子力學的密度泛函理論(DFT)優化，然後擴建為兩種聚合物模型，並以Tinker軟體進行古典力學的分子動力學(MD)模擬，並探討其不同溫度(300 K、350 K、400 K)、環境(純水、增加電解質使溶液密度增加、增加電解質的同時保持密度固定)下對水的根均方位移(R MSD)、擴散係數，以及用VMD軟體分析其徑向分佈函數(RDF)，來探討系統內的原子距離與作用力等關係，並綜合以上數據，來推測兩種聚離子液體的效率以及適合的環境等。The issue of energy has long been an area of exploration for scientists, with various studies ranging from fossil fuels to green energy sources. Energy also brings forth numerous environmental concerns, with greenhouse gas emissions and climate change being the most prevalent issues. To address these problems, understanding how to optimize energy production and conservation becomes crucial.Among the diverse range of energy sources and research on factors such as generation costs, environmental impact, and conversion efficiency, an important aspect to consider is the effective utilization of existing electrical power. Electricity is the most commonly used energy source in human life, and this article focuses on one of the primary methods of energy storage: batteries.In recent years, ionic liquids have gained significant attention and research interest in various fields due to their low vapor pressure, wide liquid range, tunable properties, extensive solubility, and high stability. Within battery systems, ionic liquids can play multiple roles, such as electrolytes, membranes, solvents, and energy storage materials. Furthermore, ionic liquids are considered environmentally friendly and offer superior conditions for batteries, enhancing performance, safety, capacity, energy density, flexibility, and bendability.This article explores two types of polymer-based ionic liquids:1. Copolymers 2. Zwitterionic Polymers The study involves dynamic simulations and analyses of these polymer-based ionic liquids. First, a monomer model is established using Gaussian software, and quantum mechanical density functional theory (DFT) optimization is conducted. Subsequently, the models are expanded to incorporate copolymers and zwitterionic polymers, and classical molecular dynamics (MD) simulations are performed using Tinker software. The study investigates the root mean square displacement (RMSD) and diffusion coefficients of water under different temperatures (300 K, 350 K, 400 K) and environments (pure water, increased electrolyte concentration to enhance solution density, simultaneous increase of electrolyte and fixed density). Additionally, the radial distribution function (RDF) is analyzed using VMD software to explore atomic distances and interactions within the system. By integrating the data obtained, the efficiency and suitable environments for the two types of polymer-based ionic liquids can be inferred.