Study on low-rank coal flotation collector screening and performance based on molecular polarity index

IF 2.1 4区 化学 Q4 BIOCHEMISTRY & MOLECULAR BIOLOGY Journal of Molecular Modeling Pub Date : 2024-09-10 DOI:10.1007/s00894-024-06129-2
Lei Zhang, Shengyu Liu, Beilei Sun, Jianying Guo, Bao Li
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Abstract

Context

Extensive studies using a trial-and-error approach have been conducted on low-rank coal flotation collectors. However, screening efficient collectors remains a considerable challenge due to the lack of suitable screening principles. It has proven that polar compounds such as carboxylic acids and esters are effective collectors for low-rank coal flotation. In this work, the effects of carboxylic acid, alcohol, and methyl ester on the floatability of low-rank coal were compared, the flotation performance of the polar collector was evaluated with theoretical calculations, a suitable evaluation parameter was determined and a screening principle based on this parameter was determined. The results show that the enhancement effects of polar collectors on low-rank coal floatability follow the order of methyl decanoate > methyl laurate > methyl octanoate > sec-octanol > methyl oleate (or methyl oleate > sec-octanol) > n-octanoic acid. Compared with the molecular polarity index, the hydrophobicity indices log P and dipole moment cannot be used to accurately evaluate different types of collectors and the same type of collectors, respectively. At room temperature, liquid polar compounds with molecular polarity indices in the range of 6.0 ~ 8.0 kcal/mol effectively enhance the floatability of low-rank coal. The molecular polarity index of the collector is used for the first time to screen effective collectors of low-rank coal in this work. This parameter is anticipated to be highly important for the development and research of low-rank coal and other mineral collectors.

Methods

To obtain reasonable and accurate molecular structure, geometry optimization and frequency calculations of the studied collectors were conducted via the Gaussian 09 software package based on density functional theory at the B3LYP/6–311 + G (d, p) level. The integral equation formalism for the polarizable continuum model (IEF-PCM) was utilized with water as the solvent (dielectric constant = 78.36, T = 298 K) for all the calculations. Then, the atomic charge distributions (MPA and NPA) and electrostatic potential maps, the dipole moment and molecular polarity index, and the log P and water solubilities of studied collectors were shown or calculated by Gauss View 5.0, Mutiwfn program and website (https://www.molsoft.com/mprop/mprop.cgi), respectively.

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基于分子极性指数的低阶煤浮选捕收剂筛选及性能研究
背景对低阶煤浮选捕收剂进行了大量研究,并采用了试错法。然而,由于缺乏合适的筛选原则,筛选高效捕收剂仍然是一个相当大的挑战。事实证明,羧酸和酯类等极性化合物是低阶煤浮选的有效捕收剂。在这项工作中,比较了羧酸、醇和甲酯对低阶煤可浮性的影响,通过理论计算评价了极性捕收剂的浮选性能,确定了合适的评价参数,并根据该参数确定了筛选原则。结果表明,极性捕收剂对低阶煤可浮性的增强作用依次为癸酸甲酯、月桂酸甲酯、辛酸甲酯、仲辛醇、油酸甲酯(或油酸甲酯、仲辛醇)、正辛酸。与分子极性指数相比,疏水性指数 log P 和偶极矩不能分别用于准确评价不同类型的收集器和同一类型的收集器。常温下,分子极性指数在 6.0 ~ 8.0 kcal/mol 范围内的液态极性化合物可有效提高低阶煤的可浮性。本研究首次利用捕收剂的分子极性指数来筛选低阶煤的有效捕收剂。方法为了获得合理准确的分子结构,通过高斯 09 软件包在 B3LYP/6-311 + G (d, p) 水平上基于密度泛函理论对所研究的捕收剂进行了几何优化和频率计算。所有计算均以水为溶剂(介电常数 = 78.36,温度 = 298 K),采用可极化连续模型积分方程形式(IEF-PCM)。然后,用 Gauss View 5.0、Mutiwfn 程序和网站(https://www.molsoft.com/mprop/mprop.cgi)分别显示或计算了所研究的集电极的原子电荷分布(MPA 和 NPA)和静电位图、偶极矩和分子极性指数以及对数 P 和水溶性。
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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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