quantitative structure-property relationship (qspr) for estimating the adsorption of aliphatic alcohols onto activated carbon were developed using substructural molecular fragments (smf) method. the adsorption capacity of activated carbon (gr/100grc) for 150 aliphatic alcohols onto activated carbon (ac) is studied under equilibrium conditions. forward and backwards stepwise regression variable ...

In this work, three types of natural clays including kaolinite, montmorillonite, and illite with different molecular structures, as adsorbents, are selected for the removal of methylene blue dye, and their performance is investigated. Also the optimization and the analysis of the dye adsorption mechanism are performed using the response surface methodology, molecular modeling, and experimental ...

the discovery of mesoporous molecular sieves, mcm-41, which possesses a regular hexagonalarray of uniform pore openings, aroused a worldwide resurgence in this field. this is not onlybecause it has brought about a series of novel mesoporous materials with various compositionswhich may find applications in catalysis, adsorption, and guest-host chemistry, but also it hasopened a new avenue for cr...

Quantitative structure-property relationship (QSPR) for estimating the adsorption of aliphatic alcohols onto activated carbon were developed using substructural molecular fragments (SMF) method. The adsorption capacity of activated carbon (gr/100grC) for 150 aliphatic alcohols onto activated carbon (AC) is studied under equilibrium conditions. Forward and backwards stepwise regression variable ...

the molecular sieves are selective adsorbents. they can adsorb some kind of molecules that are different in size or shape from the others. in separation of n-paraffins from iso-paraffins and aromatics, sa molecular sieve is the suitable adsorbent, and can adsorb n-paraffins to separate them from other hydrocarbons. in this paper equilibrium isotherms of n-cs, n-c6 and n-c7 from an inert solvent...

The discovery of mesoporous molecular sieves, MCM-41, which possesses a regular hexagonalarray of uniform pore openings, aroused a worldwide resurgence in this field. This is not onlybecause it has brought about a series of novel mesoporous materials with various compositionswhich may find applications in catalysis, adsorption, and guest-host chemistry, but also it hasopened a new avenue for cr...

first-principle calculations were carried out to investigate the adsorption of co over cun nanoclusters. the structural, spectroscopic and electronic properties like optimized geometries, homo (highest occupied molecular orbital) and lumo (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (doss) of the pure cun nan...

First-principle calculations were carried out to investigate the adsorption of CO over Cun nanoclusters. The structural, spectroscopic and electronic properties like optimized geometries, HOMO (highest occupied molecular orbital) and LUMO (lowest unoccupied molecular orbital) energy levels, binding energy, adsorption energy, vibrational frequency and density of states (DOSs) of the p...

this paper presents density functional theory and non-equilibrium green’s function based first principles calculations to explore the sensing property of adenine and thymine based hetero-junction chins for ammonia and phosphine gas molecules. this modeling and simulation technique plays an important and crucial role in the fast growing semiconductor based nanotechnology field. the hetero-juncti...

Current studies addressing the engineering of charge carrier concentration and the electronic band gap in epitaxial graphene using molecular adsorbates are reviewed. The focus here is on interactions between the graphene surface and the adsorbed molecules, including small gas molecules (H(2)O, H(2), O(2), CO, NO(2), NO, and NH(3)), aromatic, and non-aromatic molecules (F4-TCNQ, PTCDA, TPA, Na-N...