scholarly journals Interaction between two rows of localized adsorption sites in a 2D one-component plasma

2005 ◽  
Vol 8 (2) ◽  
pp. 325
Author(s):  
Santangelo ◽  
Blum
Keyword(s):  
Adsorption Sites ◽  
Localized Adsorption ◽  
Component Plasma

Sorption and Diffusion of n-Heptane in 5A Zeolite

1974 ◽  
Vol 52 (15) ◽  
pp. 2717-2724 ◽  
Author(s):  
I. H. Doetsch ◽  
D. M. Ruthven ◽  
K. F. Loughlin
Keyword(s):  
Activation Energy ◽  
Chemical Potential ◽  
Zeolite Lattice ◽  
Adsorption Sites ◽  
Localized Adsorption ◽  
5A Zeolite ◽  
Equilibrium Data ◽  
Reported Data ◽  
And Diffusion ◽  
Sorbate Concentration

Kinetic and equilibrium data for sorption of n-heptane in 5A zeolite are presented and discussed in relation to previously reported data for the C2–C4 hydrocarbons in the same zeolite.A satisfactory interpretation of the equilibrium data is obtained on the basis of a simple theoretical model in which it is assumed that there are, within each cavity of the zeolite lattice, two distinct and energetically different adsorption sites. These sites may correspond to the region close to the cavity wall in which adsorption is energetically favorable, giving rise to localized adsorption, and the central region of the cavity in which the sorbate is less strongly bound with greater rotational and translational freedom. The differential diffusivity increases strongly with sorbate concentration and, as with the lighter hydrocarbons, the form of this concentration dependence may be satisfactorily explained by considering the driving force for the transport process to be the gradient of chemical potential. The limiting diffusional activation energy for n-heptane is 7.5 kcal and this value is somewhat higher than the activation energy for the lighter paraffins.

Tuning Transition Metal Carbides Activity by Surface Metal Alloying: Case Study on CO2 Capture and Activation

2018 ◽  
Author(s):  
Marti Lopez ◽  
Luke Broderick ◽  
John J Carey ◽  
Francesc Vines ◽  
Michael Nolan ◽  
...  
Keyword(s):  
Transition Metal ◽  
Co2 Capture ◽  
Density Functional ◽  
Deep Understanding ◽  
Metal Carbides ◽  
Transition Metal Carbides ◽  
Adsorption Sites ◽  
Surface Metal ◽  
A Minor

<div>CO2 is one of the main actors in the greenhouse effect and its removal from the atmosphere is becoming an urgent need. Thus, CO2 capture and storage (CCS) and CO2 capture and usage (CCU) technologies are intensively investigated as technologies to decrease the concentration</div><div>of atmospheric CO2. Both CCS and CCU require appropriate materials to adsorb/release and adsorb/activate CO2, respectively. Recently, it has been theoretically and experimentally shown that transition metal carbides (TMC) are able to capture, store, and activate CO2. To further improve the adsorption capacity of these materials, a deep understanding of the atomic level processes involved is essential. In the present work, we theoretically investigate the possible effects of surface metal doping of these TMCs by taking TiC as a textbook case and Cr, Hf, Mo, Nb, Ta, V, W, and Zr as dopants. Using periodic slab models with large</div><div>supercells and state-of-the-art density functional theory based calculations we show that CO2 adsorption is enhanced by doping with metals down a group but worsened along the d series. Adsorption sites, dispersion and coverage appear to play a minor, secondary constant effect. The dopant-induced adsorption enhancement is highly biased by the charge rearrangement at the surface. In all cases, CO2 activation is found but doping can shift the desorption temperature by up to 135 K.</div>

Adsorption and advanced oxidation of diverse pharmaceuticals and personal care products (PPCPs) from water using highly efficient rGO–nZVI nanohybrids

2020 ◽  
Vol 6 (8) ◽  
pp. 2223-2238 ◽  
Author(s):  
Arvid Masud ◽  
Nita G. Chavez Soria ◽  
Diana S. Aga ◽  
Nirupam Aich
Keyword(s):  
Graphene Oxide ◽  
Reduced Graphene Oxide ◽  
Personal Care Products ◽  
Advanced Oxidation ◽  
Zero Valent Iron ◽  
Redox Activity ◽  
Personal Care ◽  
Adsorption Sites ◽  
Reduced Graphene ◽  
Nanoscale Zero Valent Iron

Reduced graphene oxide-nanoscale zero valent iron (rGO–nZVI) nanohybrid, with tunable adsorption sites of rGO and unique catalytic redox activity of nZVI, perform enhanced removal of diverse PPCPs from water.

scholarly journals Molecular simulation of gases competitive adsorption in lignite and analysis of original CO desorption

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Jing Zhang ◽  
Jiren Wang ◽  
Chunhua Zhang ◽  
Zongxiang Li ◽  
Jinchao Zhu ◽  
...  
Keyword(s):  
Adsorption Capacity ◽  
Molecular Simulation ◽  
Competitive Adsorption ◽  
Air Leakage ◽  
Adsorption Characteristics ◽  
Adsorption Sites ◽  
Simulation Based ◽  
Lignite Coal ◽  
Model C ◽  
Grand Canonical

AbstractTo study the adsorption characteristics of CO, CO2, N2, O2, and their binary-components in lignite coal, reveal the influence of CO2 or N2 injection and air leakage on the desorption of CO in goafs, a lignite model (C206H206N2O44) was established, and the supercell structure was optimized under temperatures of 288.15–318.15 K for molecular simulation. Based on molecular dynamics, the Grand Canonical Monte Carlo method was used to simulate the adsorption characteristics and the Langmuir equation was used to fit the adsorption isotherms of gases. The results show that for single-components, the order of adsorption capacity is CO2 > CO > O2 > N2. For binary-components, the competitive adsorption capacities of CO2 and CO are approximate. In the low-pressure zone, the competitive adsorption capacity of CO2 is stronger than that of CO, and the CO is stronger than N2 or O2. From the simulation, it can be seen that CO2, N2 or O2 will occupy adsorption sites, causing CO desorption. Therefore, to prevent the desorption of the original CO in the goaf, it is not suitable to use CO2 or N2 injection for fire prevention, and the air leakage at the working faces need to be controlled.

scholarly journals Adsorption process and mechanism of heavy metal ions by different components of cells, using yeast (Pichia pastoris) and Cu2+ as biosorption models

RSC Advances ◽  
2021 ◽  
Vol 11 (28) ◽  
pp. 17080-17091
Author(s):  
Xinggang Chen ◽  
Zhuang Tian ◽  
Haina Cheng ◽  
Gang Xu ◽  
Hongbo Zhou
Keyword(s):  
Heavy Metal ◽  
Pichia Pastoris ◽  
Metal Ions ◽  
Cell Walls ◽  
Heavy Metal Ions ◽  
Adsorption Process ◽  
Yeast Pichia Pastoris ◽  
Adsorption Sites

The Cu2+ first bound to the outer mannan and finally entered the cytoplasm. During the whole adsorption process, the number of adsorption sites in the outer and middle cell walls was the largest, and then gradually decreased.

Proton magnetic relaxation of water sorbed by methaemoglobin crystals

1973 ◽  
Vol 331 (1587) ◽  
pp. 457-468 ◽  
Keyword(s):  
Relaxation Rate ◽  
Relaxation Times ◽  
Transverse Relaxation Rate ◽  
Ferric Ions ◽  
Transverse Relaxation ◽  
Water Binding ◽  
Adsorption Sites ◽  
Protein Molecules ◽  
Proton Magnetic Relaxation ◽  
Limiting Value

P. m. r. relaxation times ( T 1 and T 2 ) have been measured as a function of regain and temperature for water sorbed by lyophilized methaemoglobin. The purpose of the work was to gain information regarding the nature and extent of water binding by the protein molecules. The T 1 results are interpreted in terms of an exchange between the sixth ligand position of the Fe (III) and other adsorption sites on the protein. At high temperatures the relaxation rate at a given regain reaches a limiting value which allows the fraction of ferric ions hydrated to be calculated. Above 16% regain all the Fe (III) is hydrated. At 21 and 35% regains a maximum appears in the relaxation rate at about -46 °C indicating a contribution from a more mobile phase which produces a T 1 minimum at that temperature. The T 2 data are consistent with a model in which the main contribution to the transverse relaxation rate comes from a tightly bound fraction of the water with ω 0 Ƭ c ≫1. The temperature dependence of T 2 exhibits three different regions: ( a ) a low temperature region where lg T 2 ∝ T -1 ; ( b ) an intermediate region with a steeper increase of T 2 with temperature; and ( c ) a high temperature where T 2 levels off.

scholarly journals Kerogen nanoscale structure and CO2 adsorption in shale micropores

2021 ◽  
Vol 11 (1) ◽  
Author(s):  
Aleksandra Gonciaruk ◽  
Matthew R. Hall ◽  
Michael W. Fay ◽  
Christopher D. J. Parmenter ◽  
Christopher H. Vane ◽  
...  
Keyword(s):  
Electron Microscopy ◽  
Chemical Composition ◽  
Focused Ion Beam ◽  
Gas Adsorption ◽  
Ion Beam ◽  
Molecular Size ◽  
Gas Sorption ◽  
Nanoscale Structures ◽  
Adsorption Sites ◽  
Nanoscale Structure

AbstractGas storage and recovery processes in shales critically depend on nano-scale porosity and chemical composition, but information about the nanoscale pore geometry and connectivity of kerogen, insoluble organic shale matter, is largely unavailable. Using adsorption microcalorimetry, we show that once strong adsorption sites within nanoscale network are taken, gas adsorption even at very low pressure is governed by pore width rather than chemical composition. A combination of focused ion beam with scanning electron microscopy and transmission electron microscopy reveal the nanoscale structure of kerogen includes not only the ubiquitous amorphous phase but also highly graphitized sheets, fiber- and onion-like structures creating nanoscale voids accessible for gas sorption. Nanoscale structures bridge the current gap between molecular size and macropore scale in existing models for kerogen, thus allowing accurate prediction of gas sorption, storage and diffusion properties in shales.

scholarly journals A theoretical and experimental study of the adsorptive removal of hexavalent chromium ions using graphene oxide as an adsorbent

2020 ◽  
Vol 18 (1) ◽  
pp. 936-942
Author(s):  
Ardhmeri Alija ◽  
Drinisa Gashi ◽  
Rilinda Plakaj ◽  
Admir Omaj ◽  
Veprim Thaçi ◽  
...  
Keyword(s):  
Graphene Oxide ◽  
Hexavalent Chromium ◽  
Adsorption Energy ◽  
Density Functional ◽  
Noncovalent Interactions ◽  
Theoretical Calculations ◽  
Chemical Oxidation ◽  
Chromium Ions ◽  
Adsorption Sites ◽  
Vis Spectroscopy

AbstractThis study is focused on the adsorption of hexavalent chromium ions Cr(vi) using graphene oxide (GO). The GO was prepared by chemical oxidation (Hummers method) of graphite particles. The synthesized GO adsorbent was characterized by Fourier transform infrared spectroscopy and UV-Vis spectroscopy. It was used for the adsorption of Cr(vi) ions. The theoretical calculations based on density functional theory and Monte Carlo calculations were used to explore the preferable adsorption site, interaction type, and adsorption energy of GO toward the Cr(vi) ions. Moreover, the most stable adsorption sites were used to calculate and plot noncovalent interactions. The obtained results are important as they give molecular insights regarding the nature of the interaction between GO surface and the adsorbent Cr(vi) ions. The found adsorption energy of −143.80 kcal/mol is indicative of the high adsorptive tendency of this material. The adsorption capacity value of GO toward these ions is q = 240.361 mg/g.

scholarly journals Prandtl Number in Classical Hard-Sphere and One-Component Plasma Fluids

Molecules ◽  
2021 ◽  
Vol 26 (4) ◽  
pp. 821
Author(s):  
Sergey Khrapak ◽  
Alexey Khrapak
Keyword(s):  
Prandtl Number ◽  
Hard Sphere ◽  
Solid Phase ◽  
Freezing Point ◽  
Three Dimensional ◽  
Order Unity ◽  
Strongly Coupled ◽  
Dielectric Fluids ◽  
Weakly Coupled ◽  
Component Plasma

The Prandtl number is evaluated for the three-dimensional hard-sphere and one-component plasma fluids, from the dilute weakly coupled regime up to a dense strongly coupled regime near the fluid-solid phase transition. In both cases, numerical values of order unity are obtained. The Prandtl number increases on approaching the freezing point, where it reaches a quasi-universal value for simple dielectric fluids of about ≃1.7. Relations to two-dimensional fluids are briefly discussed.

Atomically Smooth Ultrathin Oxide Layers on SI(113)

1999 ◽  
Vol 567 ◽  
Author(s):  
H.-J. Müssig ◽  
J. Dabrowski ◽  
S. Hinrich
Keyword(s):  
Elevated Temperatures ◽  
Oxidation Mechanism ◽  
Dissociative Chemisorption ◽  
Initial Oxidation ◽  
Precursor State ◽  
Oxide Layers ◽  
Adsorption Sites ◽  
Molecular Precursor ◽  
Diffusion Paths ◽  
Ultrathin Oxide

ABSTRACTWe report the first direct observation of dissociative chemisorption of oxygen molecules on a silicon surface at room temperature via a molecular precursor state. We link this to the fact that smooth oxide layers can be grown easily on Si(113). The process of initial oxidation is discussed in terms of surface diffusion paths and surface stress. First ab initiocalculations help elucidate the favored adsorption sites and the oxidation mechanism. Experimental evidence was found for bond geometries resulting in the quasi-epitaxial growth of a chemisorption layer on the substrate at elevated temperatures (600°C). In contrast to the first stages of Si(001) oxidation, neither defects nor the ejection of Si atoms plays a significant role during the initial oxidation of Si(113).

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