Adsorption behaviors of CO2 and CH4 on zeolites JSR and NanJSR using the GCMC simulations

Chu, Xiao Zhong; Liu, Song song; Zhou, Shouyong; Zhao, Yi; Xing, Wei; Lee, Chang Ha

doi:10.1007/s10450-016-9816-7

Cited by 9 publications

(5 citation statements)

References 37 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…GCMC, a typical MS method, is always used to explore the microscopic behavior of atoms and molecules and obtain the adsorption configuration at the lowest energy of the whole adsorption system. It is easy to help researchers realize the process of adsorption from the atomic perspective . The main reason for the high adsorption capacity of functional groups is the electrostatic force between functional groups and water molecules.…”

Section: Resultsmentioning

confidence: 99%

“…It is easy to help researchers realize the process of adsorption from the atomic perspective. 32 The main reason for the high adsorption capacity of functional groups is the electrostatic force between functional groups and water molecules. As a result, the water molecules are adsorbed around functional groups in the form of hydrogen bonds.…”

Section: Ms Of the Designed Peptidesmentioning

confidence: 99%

See 1 more Smart Citation

Phosphorylation of Oligopeptides: Design of Ultra-Hydrophilic Zwitterionic Peptides for Anti-Fouling Detection of Nucleic Acids in Saliva

et al. 2023

View full text Add to dashboard Cite

The construction of low-fouling biosensors for assaying biomarkers in complex biological samples remains a challenge, and the key limitation is the lack of effective anti-fouling materials. Inspired by the biomimetic process of protein phosphorylation, we herein designed a new phosphorylated peptide modified with the dihydrogen phosphate (−PO 4 H 2 ) group, which significantly increased the hydrophilicity and anti-fouling capability of the peptide when compared with natural and normal peptides. Molecular simulation (MS) illustrated that, compared with the −COOH and −NH 2 groups, the −PO 4 H 2 group formed the most numbers of hydrogen bonds and stronger hydrogen bonds with water molecules. As a result, the PO 4 H 2 -oligopeptide was proved by MS to be able to attract the greatest number of water molecules, so as to form a compact layer of H 2 O to resist further adsorption of nonspecific biomolecules. The modification of electrodes with the designed PO 4 H 2oligopeptides, in addition to the adoption of neutral peptide nucleic acids (PNAs) as the sensing probes, ensured the fabrication of anti-fouling electrochemical biosensors capable of detecting nucleic acids in complex saliva. The constructed anti-fouling biosensor was able to detect the nucleic acid of the severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2) in undiluted saliva, with a wide linear response range (0.01 pM−0.01 μM) and a low limit of detection (LOD) of 3.4 fM (S/N = 3). The phosphorylation of oligopeptides offers an effective strategy to designing ultra-hydrophilic peptides suitable for the construction of promising antibiofouling biosensors and bioelectronics.

show abstract

Section: Resultsmentioning

confidence: 99%

Section: Ms Of the Designed Peptidesmentioning

confidence: 99%

Phosphorylation of Oligopeptides: Design of Ultra-Hydrophilic Zwitterionic Peptides for Anti-Fouling Detection of Nucleic Acids in Saliva

et al. 2023

View full text Add to dashboard Cite

show abstract

“…Grand Canonical Monte Carlo (GCMC) is a typical molecular simulation method that can obtain the adsorption configuration at the lowest energy of the whole adsorption system and help researchers realize the process of adsorption from the atomic perspective. It has been successfully used in the simulation of various porous adsorption systems such as zeolite [ 29 , 30 , 31 ], metal–organic frameworks (MOFs) [ 32 , 33 , 34 ], and activated carbon [ 35 , 36 , 37 ].…”

Section: Introductionmentioning

confidence: 99%

Atomistic Insights into the Effect of Functional Groups on the Adsorption of Water by Activated Carbon for Heat Energy Storage

Duan,

Qian,

Tuo

et al. 2023

Molecules

View full text Add to dashboard Cite

Adsorption heat storage holds great promise for solar energy applications. The development of new adsorbent materials is currently the research focus in this area. The present work designs several activated carbon models with different functional groups, including -OH, -NH2, -COOH, and -SO3H, and explores the influence of functional groups’ categories and numbers on the water adsorption capacity of the activated carbon using the GCMC method. The adsorption mechanism between functional groups and water molecules is analyzed using density functional theory. The results show that the functional groups could significantly improve the water adsorption capacity of activated carbon due to the hydrogen bond between functional groups and water molecules. In the scope of this paper, under low pressure, the activated carbon with -SO3H exhibits the best adsorption capacity, followed by the activated carbon with -COOH. Under low and medium pressure, increasing the number of -SO3H functional groups could increase the water adsorption capacity; however, when the pressure is high, increasing the functional group numbers might decrease the water adsorption capacity. As the temperature increases, the water adsorption capacity of activated carbons decreases, and the activated carbon with -SO3H is proven to have excellent application prospects in heat energy storage.

show abstract

“…Computational chemistry is widely used to investigate the adsorption and separation in porous materials such as MOFs, − COFs, , NPCs, , and zeolitic imidazolate frameworks. , In terms of the adsorptive separation performance of NPCs, the use of computational chemistry has exerted important implications for the visual interpretation and micromechanism understanding of the results. − For example, in our previous study, we studied the competitive adsorption performance of methanol–acetone mixture in surface-functionalized NPCs by Grand canonical Monte Carlo (GCMC) simulations . The visualized results indicated that the strong electron-donating or electron-accepting functional groups could improve the adsorption and separation performances.…”

Section: Introductionmentioning

confidence: 99%

Heteroatom-Doped Nanoporous Carbons for Ethanol/Benzene Separation: Emphasizing the Role of Molecular Clustering Effects

Chen

et al. 2021

J. Phys. Chem. C

View full text Add to dashboard Cite

Grand canonical Monte Carlo simulations combined with molecular dynamics (MD) simulations and density functional theory calculations are used to study the adsorption and separation potentials of surface-functionalized nanoporous carbons (NPCR, R = /N, /NB, −NH 2 , and −OH) for ethanol and benzene at 293 K. The surface-functionalized NPCs present a higher ethanol uptake (maximum = 5.61 mmol/g at 0.002 kPa) at a lower pressure range for their remarkable electrostatic affinity and strong electrostatic interaction (hydrogen bonding interaction) with ethanol. The MD simulation shows that surface modification enhances the ethanol molecular clustering effect under a pore occupancy less than 0.6, which further improves the ethanol adsorption performance. There is, however, no direct evidence that surface functionalization can enhance the benzene uptake by NPCs. Specifically, among the surface-functionalized NPCs, NPC/NB exhibits the highest ethanol/benzene selectivity under the entire pressure range (∼3.8 at 0.002 kPa and ∼8.6 at 10 kPa). Furthermore, NPC/NB and NPC/N have a better ethanol/benzene separation performance than NPC-NH 2 and NPC-OH. Electrostatic potential analysis shows that heteroatom doping impels the ethanol molecule cluster on surface graphite layers, which inhibits the benzene adsorption capacity of NPC/N and NPC/NB in the process of mixture adsorption. This study provides a possible strategy in the preparation of NPC for the ethanol/benzene mixture adsorptive separation.

show abstract

Adsorption behaviors of CO2 and CH4 on zeolites JSR and NanJSR using the GCMC simulations

Cited by 9 publications

References 37 publications

Phosphorylation of Oligopeptides: Design of Ultra-Hydrophilic Zwitterionic Peptides for Anti-Fouling Detection of Nucleic Acids in Saliva

Phosphorylation of Oligopeptides: Design of Ultra-Hydrophilic Zwitterionic Peptides for Anti-Fouling Detection of Nucleic Acids in Saliva

Atomistic Insights into the Effect of Functional Groups on the Adsorption of Water by Activated Carbon for Heat Energy Storage

Heteroatom-Doped Nanoporous Carbons for Ethanol/Benzene Separation: Emphasizing the Role of Molecular Clustering Effects

Contact Info

Product

Resources

About