An anisotropic dressed pairwise potential model for the adsorption of noble gases on boron nitride sheets

Literature Information

Publication Date 2022-01-06
DOI 10.1039/D1CP04815E
Impact Factor 3.676
Authors

Chris John, Rotti Srinivasamurthy Swathi


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Abstract

Development of empirical potentials with accurate parameterization is indispensable while modeling large-scale systems. Herein, we report accurate parameterization of an anisotropic dressed pairwise potential model (PPM) for probing the adsorption of noble gases, He, Ne, Ar and Kr on boron nitride sheets. For the noble gas binding on B48N48H24, we carried out a least-squares fit analysis of the dispersion and dispersionless contributions of the interaction potential separately. The transferability of the parameters for a range of molecular model systems of boron nitride is further established. The dressed PPM is then used in conjunction with a global optimization technique, namely particle swarm optimization (PSO) to assess the possibility of performing large-scale simulations with the PPM-PSO methodology. The results obtained for the adsorption of 2–5 noble gases on BN sheets establish the proof-of-concept, encouraging the pursuit of large-scale simulations using the PPM-PSO approach.

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Source Journal

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
Self-citation Rate: 10.3%
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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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