Computational Study of the Effect of Functional Groups on Water Adsorption in Mesoporous Carbons: Implications for Gas Adsorption

2019 ◽  
Vol 2 (11) ◽  
pp. 7103-7113 ◽  
Author(s):  
Xuan Peng ◽  
Jose Manuel Vicent-Luna ◽  
Surendra Kumar Jain ◽  
Qibing Jin ◽  
Jayant Kumar Singh
Keyword(s):  
Functional Groups ◽  
Water Adsorption ◽  
Gas Adsorption ◽  
Computational Study ◽  
Mesoporous Carbons

Microscopic Insights into Water Adsorption in Carbon Nanopore – The Role of Acidic and Basic Functional Groups and their Configurations

2021 ◽  
Author(s):  
Lumeng Liu ◽  
Wenmao Zeng ◽  
Shiliang Johnathan Tan ◽  
Meng Liu ◽  
Duong Do
Keyword(s):  
Functional Groups ◽  
Porous Carbon ◽  
Water Adsorption ◽  
Water Clusters ◽  
Pivotal Role

Functional groups (FGs) in porous carbon play a pivotal role in water adsorption by nucleating water clusters followed by their coalescence, the process for which is the precursor for the...

scholarly journals Effects of -NO2 and -NH2 functional groups in mixed-linker Zr-based MOFs on gas adsorption of CO2 and CH4

2018 ◽  
Vol 28 (2) ◽  
pp. 160-167 ◽  
Author(s):  
Zana Hassan Rada ◽  
Hussein Rasool Abid ◽  
Hongqi Sun ◽  
Jin Shang ◽  
Jiaye Li ◽  
...  
Keyword(s):  
Functional Groups ◽  
Gas Adsorption ◽  
Adsorption Of Co2

Gas adsorption efficacy of graphene sheets functionalised with carboxyl, hydroxyl and epoxy groups in conjunction with Stone–Thrower–Wales (STW) and inverse Stone–Thrower–Wales (ISTW) defects

2017 ◽  
Vol 19 (45) ◽  
pp. 30895-30913 ◽  
Author(s):  
Murugan Lalitha ◽  
Senthilkumar Lakshmipathi
Keyword(s):  
Graphene Oxide ◽  
Functional Groups ◽  
Gas Adsorption ◽  
Structural Defects ◽  
Graphene Sheets ◽  
Complete Reduction ◽  
Epoxy Groups

The complete reduction of graphene oxide is difficult to achieve, and hence oxygen-containing functional groups do exist in graphene, along with structural defects.

Ab initio and metadynamics studies on the role of essential functional groups in biomineralization of calcium carbonate and environmental situations

2014 ◽  
Vol 16 (48) ◽  
pp. 26843-26854 ◽  
Author(s):  
Moumita Saharay ◽  
R. James Kirkpatrick
Keyword(s):  
Calcium Carbonate ◽  
Ab Initio ◽  
Functional Groups ◽  
Computational Study ◽  
Ion Association ◽  
Bulk Water ◽  
Molecular Clusters ◽  
Vibrational Frequencies

A computational study of the interaction of Ca2+ and CO32− with functional groups relevant to CaCO3 biomineralization and NOM to evaluate the structural environments, energetics of these interactions in small molecular clusters, changes in the vibrational frequencies due to ion-association, and the effects of solvation of the clusters in bulk water.

scholarly journals Possibility of Advanced Modified-Silica-Based Porous Materials Utilisation in Water Adsorption Processes—A Comparative Study

Energies ◽  
2022 ◽  
Vol 15 (1) ◽  
pp. 368
Author(s):  
Karol Sztekler ◽  
Agata Mlonka-Mędrala ◽  
Nezar H. Khdary ◽  
Wojciech Kalawa ◽  
Wojciech Nowak ◽  
...  
Keyword(s):  
Thermal Properties ◽  
Porous Materials ◽  
Silica Gel ◽  
Water Adsorption ◽  
Gas Adsorption ◽  
Simultaneous Thermal Analysis ◽  
Flash Method ◽  
Diffusivity Coefficient ◽  
Dynamic Vapor Sorption ◽  
Thermal Diffusivity Coefficient

Due to a high risk of power outages, a heat-driven adsorption chillers are gaining the attention. To increase the efficiency of the chiller, new adsorbents must be produced and examined. In this study, four newly developed silica–based porous materials were tested and compared with silica gel, an adsorber commonly paired with water. Extended sorption tests using mercury intrusion porosimetry, gas adsorption, and dynamic vapor sorption were performed. The morphology of the samples was determined using a scanning electron microscope. The thermal properties were defined using simultaneous thermal analysis and a laser flash method. Metal organic silica (MOS) nanocomposites analysed in this study had thermal properties similar to those of commonly used silica gel. MOS samples have a thermal diffusivity coefficient in the range of 0.17–0.25 mm2/s, whereas silica gel of about 0.2 mm2/s. The highest water adsorption capacity was measured for AFSMo-Cu and equal to 33–35%. For narrow porous silica gel mass uptake was equal about 25%. In the case of water adsorption, it was observed that the pore size of the sorbent is essential, and adsorbents with pore sizes higher than 5 nm, are most recommended in working pairs with water.

Noble Gas Adsorption in Copper Trimesate, HKUST-1: An Experimental and Computational Study

2013 ◽  
Vol 117 (39) ◽  
pp. 20116-20126 ◽  
Author(s):  
Zeric Hulvey ◽  
Keith V. Lawler ◽  
Zhiwei Qiao ◽  
Jian Zhou ◽  
David Fairen-Jimenez ◽  
...  
Keyword(s):  
Gas Adsorption ◽  
Computational Study ◽  
Noble Gas
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