基于糖的深度共晶溶剂作为从气体混合物中捕获酸性气体过程的绿色分离介质的潜在用途:分子动力学模拟和cosmos - rs见解。

IF 2.5 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY
Samaneh Barani Pour, Nasrin Jabbarvand Behrooz, Jaber Jahanbin Sardroodi, Mohammad Sadegh Avestan
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引用次数: 0

摘要

背景:全球温室气体(GHG)排放来自五个主要经济部门:能源、工业、建筑、交通和农业、林业和其他土地利用。化石燃料和土地使用排放的这些气体达到了19世纪以来的最高水平。因此,需要在全球范围内采取紧急行动解决这一问题,以应对影响空气质量和天气条件的具体挑战。为此目的,减少环境污染物需要寻找方法,包括使用绿色溶剂(DESs)的提取技术。了解酸性气体(H2S/CO2)与共晶溶剂组分(HBA/HBD)之间的相互作用决定了深共晶溶剂(DESs)吸收多少污染物。为此,为了更好地理解H2S气体吸收机理,我们计算了包含径向分布函数(RDFs)和角分布函数(ADFs)的组合分布函数(CDFs)。此外,我们研究了氢键网络、密度分布、空间分布函数(sdf),并在333 K下计算了H2S和DES(氯化胆碱(ChCl)-葡萄糖(Glu)/果糖(Fru)的摩尔比为2:1)组分之间的非键能。此外,在1 ~ 15 atm的压力下,我们获得了H2S/CO2气体的溶解度、溶解度选择性和扩散选择性参数作为压力函数,以评估糖基DES在天然气脱硫过程中的效果。通过分析H2S分子与DES组分的相互作用,我们得出了以葡萄糖(Glu)/果糖(Fru)和氯化胆碱(ChCl)为基础的共晶溶剂可以吸收H2S分子。方法:采用分子图形程序VMD和PACKMOL软件包制备DES元件和模拟盒。首先在周期边界条件下最小化初始构型,然后将系统加热到T = 333 K。然后,在333 K下进行50 ns NPT模拟,同时逐渐减小两个盒子之间的距离,直到达到平衡。类导体筛选模型(COSMO)作为一种新方法,已被用于预测材料的某些性质。TURBOMOLE程序包用于确定目标深度共晶溶剂中每个HBA和HBD的电子密度的几何形状(利用Becke-Perdew-86 (BP86)函数和三重zeta价势(TZVP)基集优化DESs组件的几何形状)。
本文章由计算机程序翻译,如有差异,请以英文原文为准。
Potential use of deep eutectic solvents based on sugar as green separation media for the acidic gases capture process from the gas mixtures: molecular dynamics simulation and COSMO-RS insights

Context

The global greenhouse gas (GHG) emissions originate from five main economic sectors: energy, industry, construction, transportation, and AFOLU (agriculture, forestry, and other land uses). The emissions of these gases from fossil fuels and land use have reached their highest levels since the nineteenth century. Consequently, urgent actions are required to address this issue worldwide to deal with specific challenges affecting air quality and weather conditions. For this purpose, the reduction of environmental pollutants requires finding methods, including extraction techniques using green solvents (DESs). Understanding the interactions between acid gases (H2S/CO2) and the eutectic solvent components (HBA/HBD) determines how much pollutant is absorbed by deep eutectic solvents (DESs). In this regard, to better comprehend the mechanism of H2S gas absorption, we calculated the combined distribution functions (CDFs) involving the radial distribution functions (RDFs) and the angular distribution functions (ADFs). Additionally, we examined the hydrogen-bonding network, density profiles, spatial distribution functions (SDFs), and the nonbonded energies between H2S and DES (choline chloride (ChCl)-glucose (Glu)/fructose (Fru) with a molar ratio of 2:1) components were calculated at 333 K. Furthermore, at the pressure between 1 and 15 atm, we obtained the solubility of H2S/CO2 gases, solubility selectivity, and diffusivity selectivity parameters as pressure functions to assess the efficacy of sugar-based DES in natural gas sweetening procedures. By analyzing how the interaction of H2S molecules with the DES components, we concluded that the eutectic solvents based on glucose (Glu)/fructose (Fru) and choline chloride (ChCl) can absorb H2S molecules.

Methods

The molecular graphics program VMD and the PACKMOL package have been used to prepare DES components and simulation boxes. First, initial configurations were minimized under the periodic boundary condition, and then the systems were heated to T = 333 K. Then, a 50 ns NPT simulation was performed at 333 K, while gradually decreasing the distance between the two boxes until reaching equilibrium. The conductor-like screening model (COSMO), as a novel method, has been utilized to predict some properties. The TURBOMOLE program package has been employed to determine the geometries of the electronic density of each HBA and HBD in targeted deep eutectic solvents (optimizing the geometry of DESs components with Becke–Perdew-86 (BP86) functional along with a triple zeta valence potential (TZVP) basis set).

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来源期刊
Journal of Molecular Modeling
Journal of Molecular Modeling 化学-化学综合
CiteScore
3.50
自引率
4.50%
发文量
362
审稿时长
2.9 months
期刊介绍: The Journal of Molecular Modeling focuses on "hardcore" modeling, publishing high-quality research and reports. Founded in 1995 as a purely electronic journal, it has adapted its format to include a full-color print edition, and adjusted its aims and scope fit the fast-changing field of molecular modeling, with a particular focus on three-dimensional modeling. Today, the journal covers all aspects of molecular modeling including life science modeling; materials modeling; new methods; and computational chemistry. Topics include computer-aided molecular design; rational drug design, de novo ligand design, receptor modeling and docking; cheminformatics, data analysis, visualization and mining; computational medicinal chemistry; homology modeling; simulation of peptides, DNA and other biopolymers; quantitative structure-activity relationships (QSAR) and ADME-modeling; modeling of biological reaction mechanisms; and combined experimental and computational studies in which calculations play a major role.
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