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Preparation of Binary and Ternary Deep Eutectic Systems
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在不同条件下,二氧化碳在基于胆化的深度溶解剂中的可溶性
Rima Biswas1, Atanu Kumar Metya2, Kindenew Mesenbet Abebe3
1Process Simulation Research Group, School of Chemical Engineering, Vellore Institute of Technology, Tamil Nadu, Vellore, 632014, India. rima.biswas@vit.ac.in.
Journal of molecular modeling
|July 7, 2023
概括
深度环氧溶剂 (DES) 在捕获二氧化碳 (CO2) 方面表现有前途. 分子动力学模拟显示,二氧化碳更喜欢接口,在更高的温度和压力下更快地扩散,溶解度因DES类型而异.
科学领域:
- 计算化学计算化学
- 材料科学 材料科学 材料科学
- 环境科学 环境科学
背景情况:
- 由于二氧化碳排放量不断增加,全球变暖需要有效的碳捕获解决方案.
- 由于其稳定性和容量,深度浸泡溶剂 (DES) 正成为有前途的二氧化碳吸收剂.
- 了解DESs的分子级别特性对于设计高效的二氧化碳捕获系统至关重要.
研究的目的:
- 通过分子动力学 (MD) 模拟,研究各种DES中的二氧化碳吸附和扩散机制.
- 分析温度和压力对DESs.内的二氧化碳行为的影响.
- 为了确定二氧化碳分子在DES环境中的首选位置.
主要方法:
- 用分子动力学 (MD) 模拟来模拟不同DES中的二氧化碳相互作用.
- 使用的软件包括PACKMOL用于初始配置,Gaussian 09用于几何优化,NAMD用于模拟.
- 使用TRAVIS软件分析空间分布函数,以了解二氧化碳局部化.
主要成果:
- 二氧化碳分子在CO2-DES接口表现出偏好的度.
- 大量DES中的二氧化碳扩散随着温度和压力上升而增加.
- 在高压 (58.6 bar) 下的二氧化碳溶解度顺序被确定为胆 - 乙烯糖醇 <胆 - 尿素 <胆 - 糖醇.
结论:
- MD模拟提供了有价值的分子层面的洞察力,了解DES中的二氧化碳行为.
- 这些发现强调了接口效应和热力学条件对二氧化碳捕获效率的重要性.
- 特定的DES成分显示出不同的二氧化碳可溶性,指导选择碳捕获的最佳材料.
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