Selective separation of propane from the propylene-propane mixture using pure silica zeolites: A molecular dynamic simulation

Abbasi, Sara; Khosravi‐Nikou, Mohammad Reza; Shariati, Ahmad

doi:10.1016/j.cep.2023.109294

Chemical Engineering and Processing - Process Intensification

2023

DOI: 10.1016/j.cep.2023.109294

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Selective separation of propane from the propylene-propane mixture using pure silica zeolites: A molecular dynamic simulation

Sara Abbasi

Mohammad Reza Khosravi‐Nikou

Ahmad Shariati

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2024

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Cited by 6 publications

References 74 publications

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High‐Throughput Computational Screening‐Driven Porous Material Discovery for Benchmark Propylene/Propane Separation

Zhang,

Lv,

Dang

et al. 2024

Adv Funct Materials

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Separating propylene (C3H6) from propylene/propane (C3H6/C3H8) mixture using energy‐efficient adsorption is industrially important, but due to the lack of universal pore features, the rational selection of a suitable adsorbent in the ocean of porous materials is a tough task. In this study, a comprehensive work on the discovery of high‐performance C3H6/C3H8 separation adsorbents is carried out by utilizing the advantages of high‐throughput computational screening (HTCS). First, based on the HTCS data mining in the CoRE MOF 2019 and Tobacco 3.0 database, the target material, Cd‐HFDPA, is screened out. Second, the pore electrostatic potential (ESP) analysis shows that Cd‐HFDPA has obvious pore characteristics and high affinity for C3H6 according to ESP matching, which is further confirmed by adsorption isotherms, Ideal Adsorbed Solution Theory selectivity, adsorption enthalpy analyses, and breakthrough experiments. Finally, an industrial two‐bed pressure swing adsorption process for Cd‐HFDPA adsorbent is proposed and its productivity and energy consumption are compared with other benchmark materials.

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High‐Throughput Computational Screening‐Driven Porous Material Discovery for Benchmark Propylene/Propane Separation

Zhang,

Lv,

Dang

et al. 2024

Adv Funct Materials

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Molecular dynamics study on the diffusion of organosulfur compounds in porous solids

Feng,

Sun,

Dai

2024

Adsorption

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Preparation of chitosan-copper material and its application on propylene-propane adsorption separation

Jin,

Tu,

Zhang

et al. 2024

Chem. Pap.

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Selective separation of propane from the propylene-propane mixture using pure silica zeolites: A molecular dynamic simulation

Cited by 6 publications

References 74 publications

High‐Throughput Computational Screening‐Driven Porous Material Discovery for Benchmark Propylene/Propane Separation

High‐Throughput Computational Screening‐Driven Porous Material Discovery for Benchmark Propylene/Propane Separation

Molecular dynamics study on the diffusion of organosulfur compounds in porous solids

Preparation of chitosan-copper material and its application on propylene-propane adsorption separation

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