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Small molecule substances as molecular probes of structure and texture of coal under sorption process and modelling
Adsorption ( IF 3.3 ) Pub Date : 2020-07-10 , DOI: 10.1007/s10450-020-00244-1
Marta Wójcik , Grzegorz S. Jodłowski

Multiple Sorption Model (MSM) is used to simulate sorption isotherms and the effect of the multiplicity of physicochemical parameters is reduced by introducing an invariant procedure using a few sorbates that are small molecules. This study presents the use of water, methanol, carbon dioxide and methane as test molecules to determine the structure and texture of coal and energy parameters. Parallel calculations for a set of sorption systems on the same coal sample recursively yield the most probable estimates. The procedure was tested for 6 coal samples with different carbon content. Effect of simulations made by MSM is evaluated on measurements of sorption isotherms. Result obtained by the analysis shows that smaller submicropores are in better contact with sorbate molecule and bigger one contact is weaker-contacts play vital role in energy contribution to the molecule. Tendency of significant absorption for CO2 and CH3OH and insignificant for H2O and CH4 is confirmed on the basis of thermodynamic dissertation/calculation.



中文翻译:

小分子物质作为吸附过程和模型下煤结构与织构的分子探针

多重吸附模型(MSM)用于模拟吸附等温线,并通过引入使用少量小分子吸附物的不变程序来降低多种理化参数的影响。这项研究提出了使用水,甲醇,二氧化碳和甲烷作为测试分子来确定煤的结构和质地以及能源参数的方法。对一组相同煤样品上的吸附系统进行并行计算会递归得出最可能的估计值。该程序针对6种不同碳含量的煤样品进行了测试。对吸附等温线的测量评估了MSM进行的模拟效果。通过分析获得的结果表明,较小的亚微孔与山梨酸酯分子具有更好的接触,而较大的一种接触则较弱,接触对分子的能量贡献起着至关重要的作用。大量吸收CO的趋势根据热力学论文/计算,证实了CH 2 OH为CH 2和CH 3 OH,H 2 O和CH 4为微不足道。

更新日期:2020-07-10
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