The primary goal of the eighth industrial fluid properties simulation challenge was to test the ability of molecular simulation methods to predict the adsorption of organic adsorbates in activated carbon materials. The challenge focused on the adsorption of perfluorohexane in the activated carbon standard BAM-P109. Entrants were challenged to predict the adsorption of perfluorohexane in the activated carbon at a temperature of 273 K and at relative pressures of 0.1, 0.3, and 0.6. The relative pressure (P/Po) is defined as that relative to the bulk saturation pressure predicted by the fluid model at a given temperature (273 K in this case). The predictions were judged by comparison to a set of experimentally determined values, which are published here for the first time and were not disclosed to the entrants prior to the challenge. Benchmark experimental studies, described herein, were also carried out and provided to entrants in order to aid in the development of new force fields and simulation methods to be employed in the challenge. These studies included argon, carbon dioxide, and water adsorption in the BAM-P109 activated carbon as well as X-ray diffraction, X-ray microtomography, photoelectron spectroscopy, and atomic emission spectroscopy studies of BAM-P109. Several concurrent studies were carried out for the BAM-P108 activated carbon. These are included in the current manuscript for comparison.

中文翻译：

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第八届工业流体特性模拟挑战的吸附、X 射线衍射、光电子和原子发射光谱基准研究

第八届工业流体性质模拟挑战的主要目标是测试分子模拟方法预测活性炭材料中有机吸附物吸附的能力。挑战集中在活性炭标准 BAM-P109 中全氟己烷的吸附上。参赛者被要求预测在 273 K 的温度和 0.1、0.3 和 0.6 的相对压力下全氟己烷在活性炭中的吸附。相对压力 (P/Po) 定义为相对于流体模型在给定温度（本例中为 273 K）下预测的整体饱和压力。这些预测是通过与一组实验确定的值进行比较来判断的，这些值是首次在此发布，并且在挑战之前未向参赛者透露。还进行了本文所述的基准实验研究并将其提供给参赛者，以帮助开发新的力场和用于挑战的模拟方法。这些研究包括 BAM-P109 活性炭中的氩气、二氧化碳和水吸附，以及 BAM-P109 的 X 射线衍射、X 射线显微断层扫描、光电子能谱和原子发射光谱研究。对 BAM-P108 活性炭进行了多项同步研究。这些都包含在当前的手稿中以供比较。和 BAM-P109 活性炭中的水吸附以及 BAM-P109 的 X 射线衍射、X 射线显微断层扫描、光电子能谱和原子发射光谱研究。对 BAM-P108 活性炭进行了多项同步研究。这些都包含在当前的手稿中以供比较。和 BAM-P109 活性炭中的水吸附以及 BAM-P109 的 X 射线衍射、X 射线显微断层扫描、光电子能谱和原子发射光谱研究。对 BAM-P108 活性炭进行了多项同步研究。这些都包含在当前的手稿中以供比较。