Molecular simulation of adsorption of alkanes in sodium MOR-type zeolites using a new force field
Literature Information
The applicability of a recently proposed force field of Calero et al. (J. Am. Chem. Soc., 2004, 126, 11377) to Na–MOR zeolites is evaluated. The Henry law coefficients of ethane and C5–C9 as well as the adsorption isotherms of ethane, propane, butane, and hexane in various Na–MOR zeolites are computed and compared with experimental values. These comparisons show that the new force field is suitable for Na–MOR zeolites. Furthermore, this force field is used to study the effects of sodium cations on the adsorption behavior of larger alkanes, such as C4–C7, in MOR-type zeolites. These simulations give a better understanding of the underlying mechanisms of the cations’ position and density influence on adsorption. In addition, a characteristic pressure named “reversal pressure” is introduced which characterizes the efficiency of the presence of cations in zeolites.
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Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.











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