New force field for GCMC simulations of D2/H2 quantum sieving in pure silica zeolites
文献情報
Bastien Radola, Igor Bezverkhyy, Jean Marc Simon, José-Marcos Salazar, Mathieu Macaud, Jean Pierre Bellat
We report a study on adsorption and coadsorption of H2 and D2 in FAU, MFI and CHA pure silica zeolites having different pore sizes and shapes. Adsorption capacities, selectivities, enthalpies and entropies are determined by combining experiments and GCMC simulations. We show that the force fields available in the literature cannot predict the adsorption equilibria below 77 K with sufficient accuracy. Here we propose a new force field adjusted by using our experimental data obtained for the pure silica MFI zeolite at 65 K and 77 K. With this new force field, it is possible to predict the adsorption and coadsorption equilibria on the three zeolite structures in a temperature range between 47 and 77 K with satisfactory precision. We corroborate that the step appearing on the single adsorption isotherms in CHA is the result of a molecular rearrangement of the adsorbed phase due to the apparition of a new adsorption site characterized by weaker interactions of H2 with the adsorbent. We conclude that the quantum sieving of H2 and D2 not only depends on the pore size but also on the pore shape, in particular, at high loading when the confinement effects become important.
関連文献
Castor oil-derived polyurethane networks multiple recyclability based on reversible dynamic acetal bond
Xiaolin Wang, Md Ahsan Habib, Jin Zhu, Jing Chen
DOI: 10.1039/D3MA00464C
Natural cationic polymer-derived injectable hydrogels for targeted chemotherapy
Sabya Sachi Das, Balaga Venkata Krishna Rao, Mandeep Kumar Arora, Janne Ruokolainen, Mukesh Dhanka, Hemant Singh
DOI: 10.1039/D3MA00484H
Approaching the minimum lattice thermal conductivity in TiCoSb half-Heusler alloys by intensified point-defect phonon scattering
Christophe Candolfi, Bertrand Lenoir
DOI: 10.1039/D3MA00923H
Versatile MXenes as electrochemical sensors for heavy metal ions and phenolic moiety-containing industrial chemicals: recent development and prospects
G. Manasa, Chandra Sekhar Rout
DOI: 10.1039/D3MA00362K
Ab initio study of uniaxial strain-induced thermoelectric property tuning of individual single-wall carbon nanotubes
Ahmed Zubair
DOI: 10.1039/D3MA00713H
Preparation of an ultra-low profile and high peel strength copper foil with rice-grain microstructures
Lijuan Wang, Xiaowei Fa, Yunzhi Tang, Juan Liao, Yuhui Tan, Ning Song, Jian Huang, Zhen Sun, Men Zhao, Weifei Liu, Man Zhao
DOI: 10.1039/D3MA00565H
Fabrication and characterization of conductive electrospun nanofiber mats of carbon nanofiber/poly(vinyl alcohol)/poly(lactic acid) ternary nanocomposites for flexible electronics applications
Victor K Sharma, Gourhari Chakraborty, Soundararajan Narendren, Vimal Katiyar
DOI: 10.1039/D3MA00670K
The particle size control of ruthenium-encapsulated hollow silica sphere catalysts for the hydrogenation of carbon dioxide into formic acid
Tetsuo Umegaki, Eiji Nagakubo, Kenjiro Saeki, Yoshiyuki Kojima
DOI: 10.1039/D3MA00331K
A nanostructured lateral flow immunoassay strip combined with Au@SiO2 SERS nanotags for multiplex biomarker detection
Fei Zheng, Bing Liu, Yanhui Wan, Qingjiang Sun, Jingjie Sha
DOI: 10.1039/D3MA00595J
こちらもおすすめ
オステニ二甲磺酸塩に適用される法規ガイドラインは何ですか?
オステニ二甲磺酸塩は、GHS分類に基づき corrosive 物質として分類されます。REACH規則では、該当物質の登録が要求される可能性があります。また、FD...
環丁基肼盐酸盐は安全ですか?
環丁基肼盐酸盐は毒性があり、吸入や皮膚接触は有害です。使用時の安全対策として、密閉システムを使用し、適切な排気設備を備えた場所で作業することが推奨されます。
N-(4-パリドン基ソニルフェニル)硫代イソシアネートを取り扱う際の実験室安全事項は何ですか?
N-(4-パリドン基ソニルフェニル)硫代イソシアネートは高毒性で、皮膚や吸入による毒性があります。取り扱う際は防毒マスク、保護用手袋、保護眼鏡などのPPEを着用...
5-ヒドロキシ-1,3-ジヒドロ-2H-インドン-2-酮の物理化学的性質は何ですか?
CAS番号3416-18-0の5-ヒドロキシ-1,3-ジヒドロ-2H-インドン-2-酮は、結晶性の白色粉末です。分子量は228.25であり、 aqueous m...
O-苄基-D-丝氨醇はどのように合成されますか?
O-苄基-D-丝氨醇は、D-アミノ酸とベンゼン環の経由で合成されます。触媒としてジメチルアミノピリジンが使用され、選択性は高いです。一般的な収率は約90%です。
ナトリウム3-ヒドロキシbutano酸とは何ですか?
ナトリウム3-ヒドロキシbutano酸は、CAS番号13613-65-5で登録されている化合物です。この化合物は、(3R)-3-ヒドロキシbutano酸とナトリ...
1-(二苯甲基)-4-甲基ベンゼンの物理化学的性質は何ですか?
CAS番号603-37-2の1-(二苯甲基)-4-甲基ベンゼンは、結晶性の固体で、分子量は244.28であり、水中的には微溶です。この化合物は有機反応において中...
ネアミン塩酸塩の物理化学的性質は何ですか?
ネアミン塩酸塩の分子量は321.19であり、結晶性の白色粉末です。この化合物は水に溶けやすく、pHが低くなると不溶性になります。反応活性は高く、水溶液中の酸化還...
偶氮二甲酰二哌啶の主な用途は何ですか?
偶氮二甲酰二哌啶は、医薬品、染料、高 Então 剤、触媒、溶媒、量論試薬など、様々な分野で使用されています。特に、高 Enough 反応において、グリコール酸...
掲載誌
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.














