{'fraction_non_alphanumeric': 0.012355848434925865, 'fraction_numerical': 0.005766062602965404, 'mean_word_length': 5.532258064516129, 'pattern_counts': {'":': 0, '<': 0, '<?xml version=': 0, '>': 0, 'https://': 0, 'lorem ipsum': 0, 'www.': 0, 'xml': 0}, 'pii_count': 0, 'substrings_counts': 0, 'word_list_counts': {'cursed_substrings.json': 0, 'profanity_word_list.json': 0, 'sexual_word_list.json': 0, 'zh_pornsignals.json': 0}}
Molecular simulation of methane adsorption in activated carbon: the impact of pore structure and surface chemistry

Fundamental researches using molecular modelling have been conducted extensively to gain insights into the importance of carbon micropores to storage on the molecular level. However, theoretical optimisation of carbonaceous adsorbents is impeded by the use of conventional slit pore model. Here we performed molecular simulations on the basis of advanced carbon models with different pore morphology and surface chemistry. Upon experimental validation, our simulation results indicate that the slit pore possesses the weakest interaction with adsorbed in comparison with cylindrical and spherical pore models as well as experimental data. Notably, we found an exceptionally high delivery of 300 V/V from carbon with spherical micropores. In contrast to previous works, the strict dependence of maximal uptake on a specific pore size about 10 Åwas not observed from our simulations. In addition, the impact of surface functionalities containing hydroxyl and carbonyl groups on adsorption capacity of carbon was investigated and compared with bare carbon samples over a temperature range of –20 to C.