On the importance of a precise crystal structure for simulating gas adsorption in nanoporous materials.
نویسندگان
چکیده
We show that simulation of gas adsorption in nanoporous sorbents may be highly sensitive to accurate crystallographic coordinates, even for frameworks anticipated to have low flexibility.
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ورودعنوان ژورنال:
- Physical chemistry chemical physics : PCCP
دوره 17 29 شماره
صفحات -
تاریخ انتشار 2015