Bibliografías temáticas / Molecular adsorption

Literatura académica sobre el tema "Molecular adsorption"

Autor: Grafiati
Publicado: 4 de junio de 2021
Última modificación: 9 de febrero de 2022

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Artículos de revistas sobre el tema "Molecular adsorption"

1

Zhong, Shuying, Fanghua Ning, Fengya Rao, Xueling Lei, Musheng Wu y Lang Zhou. "First-principles study of nitrogen and carbon monoxide adsorptions on silicene". International Journal of Modern Physics B 30, n.º 25 (28 de septiembre de 2016): 1650176. http://dx.doi.org/10.1142/s0217979216501769.

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Atomic adsorptions of N, C and O on silicene and molecular adsorptions of N2 and CO on silicene have been investigated using the density functional theory (DFT) calculations. For the atomic adsorptions, we find that the N atom has the most stable adsorption with a higher adsorption energy of 8.207 eV. For the molecular adsorptions, we find that the N2 molecule undergoes physisorption while the CO molecule undergoes chemisorption, the corresponding adsorption energies for N2 and CO are 0.085 and 0.255 eV, respectively. Therefore, silicene exhibits more reactivity towards the CO adsorption than the N2 adsorption. The differences of charge density and the integrated charge calculations suggest that the charge transfer for CO adsorption ([Formula: see text]0.015[Formula: see text]) is larger than that for N2 adsorption ([Formula: see text]0.005[Formula: see text]). This again supports that CO molecule is more active than N2 molecule when they are adsorbed onto silicene.
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2

Wanaguru, Prabath, Asok K. Ray y Qiming Zhang. "Influence of H, H2, O and O2 on Armchair SiGe Nanotubes: A Theoretical Study". Journal of Nanoscience and Nanotechnology 16, n.º 4 (1 de abril de 2016): 3447–56. http://dx.doi.org/10.1166/jnn.2016.12342.

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A systematic, hybrid density functional theory study of interaction between SiGe nanotubes (SiGeNTs) and X (X = H, O, H2 and O2) have been performed using the hybrid functional B3LYP and an all electron 3-21G* basis set implemented in GAUSSIAN 09 suite of software. All possible internal and external adsorption sites were considered, and it was found that H prefers to move onto top of an atom site while O prefers to incorporate into NT wall by breaking the bonds. Adsorption energies for H is ∼2.0 eV and for O it is ∼5.0 eV. Controlled adsorption of atomic H and several molecular O give rises to defect density states in the frontier orbital region. H rich adsorptions predict the difference between highest occupied molecular orbital (HOMO) energy and the lowest unoccupied molecular orbital (LUMO) energy increase while O rich adsorptions predict the decrease in HOMO-LUMO energy gap. O and O2 adsorptions predict definite ionic bonding character while H atomic adsorptions predict covalent bonding. H2 is very neutral towards the adsorption into SiGeNTs and clearly shows the physisorption adsorption. Considering the all adsorptions, the adsorptions happened within the Si vicinity of the SiGeNT shows the most stable and preferred adsorption region.
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Zhao, Fei, XiShang Sun, Ruifeng Lu y Lihua Kang. "Adsorption of methanol, methanal, toluene, ethylbenzene, and styrene in zeolites: a grand canonical Monte Carlo simulation study". Canadian Journal of Chemistry 95, n.º 12 (diciembre de 2017): 1241–47. http://dx.doi.org/10.1139/cjc-2017-0218.

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In this study, the adsorption behaviors of methanol, methanal, toluene, ethylbenzene, and styrene molecules in FAU, FER, CON, and MWW zeolites were investigated. The adsorption isotherms of the five adsorbates in the four zeolites at 298 and 350 K were simulated using grand canonical Monte Carlo simulations. Moreover, binary component adsorptions were considered. The results revealed that the saturated adsorption capacity of single components in different zeolites decreased in the order of FAU > MWW > CON > FER, and the adsorption capacity of the five adsorbates in the same zeolite decreased in the order of methanal > methanol > toluene > styrene > ethylbenzene. The equilibrium adsorption capacity slightly decreased with increasing temperature. In terms of binary component adsorption, intense competition existed between the smaller adsorbed molecules. As the differences among the molecular structures increased, the competition in adsorption became more intense.
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Godo, Masazumi, Takeshi Takatsuka, Mutsuya Tomonari, Kunio Miura, Seiichi Takami, Momoji Kubo y Akira Miyamoto. "Adsorption Behavior of Chemical Contaminants by Molecular Simulation". Journal of the IEST 46, n.º 1 (14 de septiembre de 2003): 98–102. http://dx.doi.org/10.17764/jiet.46.1.7450w638377v5872.

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The adsorption process of chemical contaminants on silicon wafers was investigated by using molecular mechanics, molecular dynamics, Monte Carlo method, and computer graphics. The adsorption energy of organic gaseous contaminants, such as DBP, DOP, and D5, on the hydrogen terminated silicon surface and its oxide surface, were estimated and compared. The adsorption energy of chemical contaminants was larger than that of low molecular weight species, such as benzene, H2O and NH3. The adsorption energy on the hydrogen terminated silicon surface was smaller than that on its oxide surface. The equilibrium adsorption amount on the silicon wafer was also calculated. It was indicated that the configuration of the adsorbed DBP molecules over its gas concentration of 1.9x103 ng/m3 showed multi-layer adsorption. It was indicated that adsorption energy and the equilibrium adsorption amount is a good index to estimate the adsorption properties of organic molecules.
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Liu, Minqin, Yang Ding, Shimeng Peng, Yang Lu, Zhi Dang y Zhenqing Shi. "Molecular fractionation of dissolved organic matter on ferrihydrite: effects of dissolved cations". Environmental Chemistry 16, n.º 2 (2019): 137. http://dx.doi.org/10.1071/en18235.

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Environmental contextCarbon sequestration and dynamics are influenced by adsorptive fractionation of dissolved organic matter (DOM) on minerals. We found that the molecular fractionation of DOM on ferrihydrite was highly dependent on the presence of Na, Ca and Cu ions in water. These results advance our mechanistic understanding of the dynamic behaviour of DOM, and contribute to predicting carbon cycling and contaminant behaviour in the natural environment. AbstractThe adsorptive fractionation of dissolved organic matter (DOM) at the ferrihydrite and water interface is a key geochemical process controlling DOM compositions and reactivity, thus affecting carbon cycling and contaminant behaviour in the environment. However, the effects of cations on DOM fractionation and the underlying mechanisms are poorly understood. In this study, Fourier-transform ion cyclotron resonance mass spectrometry (FT-ICR-MS) combined with spectroscopic methods were employed to investigate molecular fractionation of DOM on ferrihydrite under different cations in the background electrolytes, including Na, Ca, and Cu ions. The results indicated that DOM fractionation was influenced by the combined effects of cation type, intrinsic molecular property, and extent of DOM adsorption. DOM adsorption on ferrihydrite exhibited the strongest and the weakest fractionation under Na and Ca background electrolytes, respectively. Both Ca and Cu background electrolytes reduced the adsorption of highly unsaturated and phenolic/polyphenolic molecules with high molecular weight and number of O atoms. In addition to the molecular acidity, the complexation of Ca and Cu ions to DOM binding sites and the coagulation effect of divalent cations may affect molecular fractionation. Additionally, DOM fractionation was enhanced with increasing DOM adsorption. Our results contribute to predicting carbon cycling and contaminant behaviour in the natural environment.
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Botelho do Rego, A. M., Anna Maria Ferrari, M. Rei Vilar, J. El Beghdadi y R. Naaman. "Molecular Adsorption on GaAs Studied by HREELS". Solid State Phenomena 99-100 (julio de 2004): 247–50. http://dx.doi.org/10.4028/www.scientific.net/ssp.99-100.247.

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Gallium arsenide coating by molecular layers is a of increasing interest both for its surface passivation and for its use as a chemical or biochemical sensor. The surface state of GaAs and the nature of the molecular functionality to be bound to the surface are very important to assure good and durable adhesion. This work, using both the vibrational and the electronic energy loss range of high resolution electron energy loss spectra, showed that the water content in the solvent – acetonitrile – has a dramatic effect on the amount of phenylphosphonic acid molecules adsorbed on the GaAs substrate. There is a poor molecular adsorption for water contents ranging from 0 to 4% volume: HREELS spectrum is always a combination of the substrate and the adsorbed molecule spectra. For a water content of 5% there is an abrupt jump in the HREELS spectra shape: they become typical of phenyl groups in the electronic region. In the vibrational region, the typical C-H stretching peaks of aliphatic chains disappear showing that the extreme surface is exclusively covered by phenyl functions. Also for the samples, where a large adsorption occurs, surfaces become negatively charged under electron irradiation showing the existence of a large number of traps for incident electrons. Sonication of such well covered substrates destroys intermolecular bonds but keeps molecules that are chemically bound to the substrate.
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7

Liu, Pingan, Junpeng Liu y Mengjun Wang. "Adsorption of ethanol molecules on the Al (1 1 1) surface: a molecular dynamic study". Royal Society Open Science 6, n.º 1 (enero de 2019): 181189. http://dx.doi.org/10.1098/rsos.181189.

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The adsorption process of ethanol molecules on Al slabs was investigated by molecular dynamic simulations with a ReaxFF force field. The force field used in this paper has been validated by comparing adsorption energy results with quantum mechanical (QM) calculations. All simulations were performed under the canonical (NVT) ensemble. The single-molecule adsorption simulation shows that the hydroxyl group plays a more important role in the whole progress than the ethyl group. Besides, decomposition of hydroxyl groups was also observed during multimolecule adsorption processes. Simulations of adsorption processes of Al slab by ethanol molecules at different temperatures and pressures (controlled by the number of ethanol molecules) was also performed. System energy and radial distribution function (RDF) plots were invoked to describe adsorption processes and centro-symmetry parameter (CSP) analysis was adopted to study the surface properties with coating layers. Our results indicate that the whole adsorption process can be divided into two periods and the greater the pressure, the more ethanol molecules diffuse into the Al slab. How raising the temperature helps the adsorption processes is related to the initial number of molecules. The crystal structure of the Al surface will become amorphous under the constant impact of ethanol molecules.
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8

Avilova, Marta M., Ekaterina A. Mar'yeva, Olga V. Popova y Tat'yana G. Ivanova. "MOLECULAR MODELING OF ADSORPTION OF POLLUTANT GASES ON CADMIUM-CONTAINING POLYACRYLONITRILE". IZVESTIYA VYSSHIKH UCHEBNYKH ZAVEDENII KHIMIYA KHIMICHESKAYA TEKHNOLOGIYA 63, n.º 4 (16 de abril de 2020): 49–54. http://dx.doi.org/10.6060/ivkkt.20206304.6008.

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The paper presents theoretical studies of the adsorption of pollutant gases on the surface of cadmium-containing polyacrylonitrile (Cd-polyacrylonitrile) in the absence and presence of water molecules and oxygen molecules in the environment. The list of gases to which the Cd-polyacrylonitrile surface may have the highest sensitivity is determined. Nitrogen dioxide, methane, ammonia, sulfur oxide (II), hydrogen sulfide, ozone, carbon monoxide, carbon oxide (II), chlorine were chosen as pollutant gases. The following software packages are used for modeling: HyperChem, Gaussian 09, Сhemoffice 2010. Polyacrylonitrile macromolecule models were obtained from HyperChem, Gaussian 09, from which a pentamer macromolecule was chosen to produce a Cd-polyacrylonitrile cluster. Then, implementing the molecular mechanics method in Сhemoffice 2010, namely in the Chem3D subroutine, the Cd-polyacrylonitrile cluster model is constructed. Further, using the molecular modeling method, the following thermodynamic parameters were determined: «Cd-polyacrylonitrile cluster – gas molecule», «Cd-polyacrylonitrile cluster – oxygen molecule», «Cd-polyacrylonitrile cluster – water molecule», «Cd-polyacrylonitrile cluster – oxygen molecule gas molecule», «Cd-polyacrylonitrile cluster – water molecule – gas molecule». As a result of molecular modeling, it was established that Cd-polyacrylonitrile in the atmospheric air exhibits selective sensitivity to gaseous chlorine and carbon monoxide; in an oxygen-free environment – also to hydrogen sulfide. The results of molecular modeling confirm the previously obtained experimental data on the evaluation of the gas sensitivity of Cd-polyacrylonitrile and indicate the presence of van der Waals forces between the Cd-polyacrylonitrile and the adsorbed gas molecule. The presence or absence of water molecules in atmospheric air should not affect the change in the sensitivity of Cd-polyacrylonitrile to pollutant gases.
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9

DU, HONGBO, ABIR DE SARKAR, YU JIA y RUI-QIN ZHANG. "CHARACTERISTIC VIBRATIONAL MODES OF H2O ADSORBED MOLECULARLY AND DISSOCIATIVELY ON TITANIUM OXIDE CLUSTERS". Journal of Theoretical and Computational Chemistry 11, n.º 06 (diciembre de 2012): 1289–95. http://dx.doi.org/10.1142/s0219633612500861.

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To provide useful information on dissociation of water molecule on ( TiO2 )n clusters for experimental verification, we have calculated the infrared (IR) and Raman spectra of three possible states involved, namely molecularly adsorbed state, metastable state and dissociatively adsorbed state, using density functional theory at the B3LYP/6-311G(d) level. We find that the characteristic bands of H2O molecules below 2000 cm-1 in both IR and Raman spectra vanish upon both molecular and dissociative adsorption of H2O . In the high frequency range of 3600–4200 cm-1, the adsorption caused the single IR peak of water to split into two bands, while the dissociation removed the one at lower frequency and blue shifted slightly the higher frequency band. The two Raman peaks of the water molecule in the same high frequency range were slightly blue shifted upon adsorption but the one at lower frequency was removed upon dissociation, while the one at high frequency blue shifted slightly. The intensities of vibrational modes of water in 3600–4200 cm-1 are generally significantly enhanced upon both molecular and dissociative adsorption. Our results show clearly signatures of dissociation of water molecule into hydroxyl radical at the terminal site.
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10

Mohamed Ameen, Hiba, Sándor Kunsági-Máté, Péter Noveczky, Lajos Szente y Beáta Lemli. "Adsorption of Sulfamethazine Drug onto the Modified Derivatives of Carbon Nanotubes at Different pH". Molecules 25, n.º 11 (27 de mayo de 2020): 2489. http://dx.doi.org/10.3390/molecules25112489.

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The sulfamethazine drug interaction with carbon nanotubes was investigated with the aim of improving the adsorption capacity of the adsorptive materials. Experiments were performed to clarify how the molecular environment affects the adsorption process. Single-walled carbon nanotubes have a higher removal efficiency of sulfamethazine than pristine or functionalized multi-walled carbon nanotubes. Although the presence of cyclodextrin molecules improves the solubility of sulfamethazine, it reduces the adsorption capacity of the carbon nanotube towards the sulfamethazine drug and, therefore, inhibits the removal of these antibiotic pollutants from waters by carbon nanotubes.
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Tesis sobre el tema "Molecular adsorption"

1

Wallace, William Todd. "Selective molecular adsorption on gold clusters". Diss., Georgia Institute of Technology, 2003. http://hdl.handle.net/1853/27045.

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Heslop, Mark J. "Binary gas adsorption in molecular sieves". Thesis, Loughborough University, 1993. https://dspace.lboro.ac.uk/2134/6861.

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This thesis is concerned with the development of sorption-effect chromatography as a rapid method for the determination of binary gas-mixture adsorption isotherms.There are many alternative non-chromatographic methods but these have inherent disadvantages the direct experimental methods require excessive equilibration times and the predictive methods require the respective pure-component isotherms and an ideal adsorbed phase. A computer simulation has shown that for an alternative chromatographic method, good results will only be obtained if both binary isotherms are close to linear. Sorption-effect chromatography is characterised by the flowrate retention time (TN) which measures the change in column inventory when a perturbation is made to the system. Along with the standard composition retention time (Tx), this extra measurement allows the gradient of each binary isotherm to be evaluated. Subsequent integration will give the respective mixture isotherm. Three gas systems (nitrogen-argon, nitrogen-helium and argon-helium) have been investigated over zeolite 5A at different temperatures. The results confirm that the adsorbed phase amounts decrease, with increasing temperature and that there are degrees of component interaction. Experimentally, thermal fluctuations in the oven will cause noise on the flowrate record making TN determination difficult. Isolation of the column from direct air flow was seen to reduce the noise level. Also, using a computer simulation model, the heat of adsorption for the above zeolite 5A systems will be easily dissipated preventing any unwanted gas temperature rises; the comparatively small column diameter was found to be a significant factor. The employment of delay lines (empty tubes) in various locations has been investigated. To directly determine TN it is necessary to used delay lines downstream of the column. Also, the chromatographic method has been extended to determine mixture isotherms by considering the change in average column pressure rather than the motion of a composition front through the column. Delay lines situated upstream of the column are able to separate these two effects, and preliminary results are satisfactory. However, the use of delay lines anywhere in the system changes the measured retention times and the theory has to be adjusted to account for this.
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Torres, Melissa Christine. "Copper adsorption on functionalized molecular sieves". Thesis, University of Iowa, 2011. https://ir.uiowa.edu/etd/1096.

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Naser, Md Abu. "Molecular dynamics simulation of protein adsorption". Thesis, Heriot-Watt University, 2008. http://hdl.handle.net/10399/2187.

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Apolonatos, Georgia. "Gas adsorption with molecular sieve zeolites". Thesis, University of Ottawa (Canada), 1990. http://hdl.handle.net/10393/5907.

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Adsorption kinetics and equilibrium of CH$\sb4$, CO and N$\sb2$ gases were studied on various molecular sieve zeolites. Ethylyne was also tested, yet was found to be incompatible with the molecular sieves under consideration. The gas chromatographic technique was chosen as the method of studying the adsorption by which equilibrium and kinetic parameters are derived by matching the response peak to appropriate mathematical models. It was found that the synthetic zeolites (H-Mordenite, 4A zeolite, 5A zeolite) rather than naturally occurring Chabazite had a higher capacity for the adsorption of all three gases. Pure and binary gas isotherms of CH$\sb4$ and CO with molecular sieve 5A were also studied for the separation of these gases. These isotherms indicated that under the present conditions CO is preferentially adsorbed on the 5A zeolite and the adsorption capacity of the sieve increases with decreased temperature.
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Åkesson, Patrik. "Molecular Dynamics of the Adsorption of Organic Molecules on Organic Substrates". Thesis, Linköpings universitet, Institutionen för fysik, kemi och biologi, 2013. http://urn.kb.se/resolve?urn=urn:nbn:se:liu:diva-103688.

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A great interest has been shown for self-assembled organic nano-structures that can be used in a variety of optoelectronic applications, from element detection to home electronics. It is known from experimental research that sexiphenyl (6P) grown on muscovite mica substrate form uniaxially self-assembled nanofibers which together with sexithiophene (6T) deposited on top gives the possibility to tune their polarized emission. A key to continue develop and explore the full potential of this technique is to understand the mechanisms behind the growth. This thesis investigate the initial growth of 6P and 6T on a 6Pˆ nanofiber substrate through Molecular Dynamics (MD) simulations. The adsorption of the molecules has been simulated with Simulated Annealing (SA) where 6P align perfectly with the substrate for all coverage while 6T starts to align after a certain amount of coverage. Both molecules show a monotonic increase in the adsorption energy per molecule with an increasing coverage. The surface diffusion of the molecules has been studied and shows a higher movement for both in the direction of the longmolecular axis.
Project P25154-N20 "Hetero-epitaxy of organic-organic nanofibers"
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7

Nesbitt, Alan. "A molecular beam investigation of adsorption dynamics". Thesis, University of Liverpool, 1992. http://ethos.bl.uk/OrderDetails.do?uin=uk.bl.ethos.333567.

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Gore, B. L. "Picosecond adsorption spectroscopy of molecular excited states". Thesis, Imperial College London, 1988. http://hdl.handle.net/10044/1/47081.

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Dourado, Eduardo Manuel de Azevedo. "Computer simulations of adsorption and molecular recognition phenomena in molecularly imprinted polymers". Thesis, University of Edinburgh, 2011. http://hdl.handle.net/1842/5680.

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Molecularly imprinted polymers (MIPs) are a novel, promising family of porous materials with potential applications ranging from separations, chemical sensing and catalysis to drug delivery and artificial immunoassays. The unique feature of these materials is their biomimetic molecular recognition functionality. Molecular recognition is the biological phenomenon of specific, selective and strong association between a substrate and a ligand. In man made MIPs this functionality is implemented via templated synthesis protocol. MIPs are synthesized in the presence of additional template molecules which form complexes with functional monomers in the pre‐polymerization mixture. After polymerization, the template is removed, leaving cavities in the structure which are complementary in shape and interaction patterns to the template molecules. These cavities act as mimics of biological receptors and are able to recognize and rebind template molecules. Although the imprinting concept is simple in principle, synthesis of MIPs with precisely controlled characteristics and performance remains a challenging task. Composition, polymerization conditions, template removal process and application conditions all affect the properties of MIPs. The material is affected at different scales, but crucially at the microscopic level, the number, fidelity and accessibility of binding sites are dependent on all the factors mentioned. The full potential of these materials can only be achieved if researchers can control and optimize the properties of MIPs through detailed understanding of adsorption and molecular recognition processes in these materials. The objective of this work is to, using computer simulations and statistical mechanics; develop a fundamental description of MIP formation and function, and to link morphological features of the model materials to their molecular recognition capabilities. In general, molecular simulations employed in this study should allow easier and more efficient exploration of a vast number of factors influencing the behaviour of MIPs. At the heart of the approach developed in this thesis is a computational strategy that imitates all the stages of MIP formation and function. First, the model simulates the pre‐polymerization mixture, allowing the formation of template‐functional monomer complexes. (This stage is implemented via canonical Monte Carlo simulation). Complexes can have different structures, depending on the chemical nature of template and functional monomer; therefore complexes can have a range of association constants. The distribution of template‐functional monomer complexes also translates into a distribution of binding sites of different specificity after template removal. In the second stage of the process, adsorption simulations (grand canonical Monte Carlo) are performed for a variety of model MIPs prepared to assess the role of various processing conditions such as composition, density and binding sites degeneration. This strategy was first applied to a simplified description of MIP species in order to identify the minimal model capable of molecular recognition and thus shed the light on the very nature of this phenomenon. In the developed model, the molecular species are constructed from hard spheres, featuring small interaction sites on their surfaces. The bond between two interaction sites has the strength and topological features of a typical hydrogen bond. The model exhibits molecular recognition, being able to preferentially adsorb template molecules. The associations between template and functional monomers were analyzed and classified to describe the distribution of binding sites and their heterogeneity. Using this model, several experimental trends typically observed in MIP studies could be explained, such as maximum in the selectivity as a function of monomer concentration. Using this model, we were also able to explore hypothetical, alternative protocols for MIP synthesis in order to improve their performance. These include the use of alternative templates and the post‐synthetic surface modifications of MIPs. The general strategy to modelling MIP, employed in this thesis, was then applied to a more detailed description of MIPs with realistic force field potentials for all the species involved. This more elaborate model is simulated with a combination of molecular dynamics (MD) and Monte Carlo techniques. This detailed model provided a wealth of information on various types of complexes observed in the pre‐polymerization mixture. Specifically, it revealed the relative weight of different interactions in the complex and their role in the binding energy of adsorbates. These simulations also provided the comparison of the relative contribution of different types of interactions (van der Waals, Coulombic) involved in a molecular recognition process. We believe the insights gained in this work will contribute to the development of rational MIP design strategies. In the discussion of the results of the thesis we speculate on how these models can be further developed in order to generate quantitative predictions and what type of systems it would be interesting and important to investigate in the future.
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Brandani, Giovanni Bruno. "Molecular dynamics simulations of protein adsorption at interfaces". Thesis, University of Edinburgh, 2016. http://hdl.handle.net/1842/20415.

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Proteins can often adsorb irreversibly at fluid/fluid interfaces; the understanding of the adsorption mechanism has relevance across a variety of industrial (e.g. the creation of stable emulsions) and biological (e.g. biofilm formation) processes. I performed molecular dynamics simulations of two surfactant proteins as they interact with air/water and oil/water interfaces, describing the origin of the surface activity, the adsorption dynamics and the conformational changes that these proteins undergo at the interface. BslA is an amphiphilic protein that forms a highly hydrophobic coat around B. subtilis biofilms, shielding the bacterial community from an external aqueous solution. By investigating the behaviour of BslA variants at oil/water interfaces via coarse-grained molecular dynamics, I show that BslA represents a biological example of an ellipsoidal Janus nanoparticle, whose surface interactions are controlled by a local conformational change. All-atom molecular dynamics simulations then reveal the details of the conformational change of the protein upon adsorption, and the self-assembly into a two-dimensional interfacial crystal. Ranaspumin-2 is one of the main components of the tungara frog foam nest. Contrary to most surfactant proteins, its structure lacks any sign of amphiphilicity. All-atom simulations show that the adsorption proceeds via a two-step mechanism where firstly the protein binds to the interface through its flexible N-terminal tail and then it undergoes a large conformational change in which the hydrophobic core becomes exposed to the oil phase. I then developed a simple structure-based coarse-grained model that highlights the same adsorption mechanism observed in all-atom simulations, and I used it to compare the dynamics of adsorption and the underlying free energy landscape of several mutants. These results agree with and are used to rationalise the observations from Langmuir trough and pendant drop experiments. Colloids can often be considered simpler versions of proteins that lack conformational changes. I performed coarse-grained simulations of the compression of interfacial monolayers formed by rod-like particles. These simulations show a rich behaviour characterised by the flipping of adsorbed rods, nematic ordering and bilayer formation. I report the series of transitions that take place as the rod aspect ratio is increased from 3 to 15.
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Libros sobre el tema "Molecular adsorption"

1

D, Nicholson, ed. Molecular simulation of adsorption phenomena. Boca Raton: Taylor & Francis, 2005.

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2

Loos, Jan-Baptist Willem Peter. Modeling of adsorption and diffusion of vapors in zeolites. Delft: Delft University Press, 1997.

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Collision-induced absorption in gases. Cambridge [England]: Cambridge University Press, 1993.

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4

Granger, P. Past and present in DeNOx catalysis: From molecular modelling to chemical engineering. Amsterdam: Elsevier, 2007.

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Royal Society of Chemistry (Great Britain), ed. Microporous framework solids. Cambridge [England]: RSC Publishing, 2008.

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Ryabov, Vladimir. Oil and Gas Chemistry. ru: INFRA-M Academic Publishing LLC., 2021. http://dx.doi.org/10.12737/1017513.

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The textbook provides up-to-date data on the composition and properties of hydrocarbons and other oil and gas compounds, on the physical and chemical methods and methods for separating and identifying oil components (molecular spectroscopy, mass spectrometry, NMR spectroscopy, electron paramagnetic resonance, atomic adsorption spectroscopy, neutron activation analysis). The chemistry and mechanism of thermal and catalytic transformations of oil components in the main processes of oil raw materials processing, as well as the problems of the origin of oil and the transformation of oil in the environment are considered. Meets the requirements of the federal state educational standards of higher education of the latest generation. It is intended for training in the course "Chemistry of oil and gas", for the preparation of bachelors, masters and certified specialists in the field of training "Oil and Gas business". It can be used for training in other areas in oil and gas universities and be of interest to specialists working in the field of chemistry and technology of oil refining and in other areas of the oil and gas industry.
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Valencia, Susana y Fernando Rey, eds. New Developments in Adsorption/Separation of Small Molecules by Zeolites. Cham: Springer International Publishing, 2020. http://dx.doi.org/10.1007/978-3-030-63853-5.

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Lepper, Michael. Insights into the Adsorption Behavior of a Prototype Functional Molecule. Wiesbaden: Springer Fachmedien Wiesbaden, 2015. http://dx.doi.org/10.1007/978-3-658-11047-5.

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Llewellyn, Philip Leslie. The MFI-type zeolites: an examination of the phenomena observed on adsorption of simple probe molecules. Uxbridge: Brunel University, 1992.

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Heslop, Mark Joseph. Binary gas adsorption in molecular sieves. 1993.

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Capítulos de libros sobre el tema "Molecular adsorption"

1

Martins, M. Cristina L., Susana R. Sousa, Joana C. Antunes y Mário A. Barbosa. "Protein Adsorption Characterization". En Methods in Molecular Biology, 141–61. Totowa, NJ: Humana Press, 2011. http://dx.doi.org/10.1007/978-1-61779-388-2_10.

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Singh, Jayant K. y Nishith Verma. "Theory, Molecular, Mesoscopic Simulations, and Experimental Techniques of Aqueous Phase Adsorption". En Aqueous Phase Adsorption, 1–42. Boca Raton : Taylor & Francis, CRC Press, 2019.: CRC Press, 2018. http://dx.doi.org/10.1201/9781351272520-1.

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Benková, Zuzana, M. Natália y D. S. Cordeiro. "Coating of Nanoparticles in Aqueous Solutions: Insights from Molecular Dynamics Simulations". En Aqueous Phase Adsorption, 135–58. Boca Raton : Taylor & Francis, CRC Press, 2019.: CRC Press, 2018. http://dx.doi.org/10.1201/9781351272520-5.

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Shiroishi, H. "Adsorption and Electrode Processes". En Molecular Catalysts for Energy Conversion, 329–65. Berlin, Heidelberg: Springer Berlin Heidelberg, 2009. http://dx.doi.org/10.1007/978-3-540-70758-5_13.

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Schröter, H. J. y H. Jüntgen. "Gas Separation by Pressure Swing Adsorption Using Carbon Molecular Sieves". En Adsorption: Science and Technology, 269–83. Dordrecht: Springer Netherlands, 1989. http://dx.doi.org/10.1007/978-94-009-2263-1_15.

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Pfenninger, A. "Manufacture and Use of Zeolites for Adsorption Processes". En Molecular Sieves, 163–98. Berlin, Heidelberg: Springer Berlin Heidelberg, 1999. http://dx.doi.org/10.1007/3-540-69749-7_6.

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Vuong, T. y P. A. Monson. "Heats of Adsorption from Molecular Models of Adsorption in Heterogeneous Solids". En The Kluwer International Series in Engineering and Computer Science, 1009–18. Boston, MA: Springer US, 1996. http://dx.doi.org/10.1007/978-1-4613-1375-5_126.

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Ismadji, Suryadi, Felycia Edi Soetaredjo y Aning Ayucitra. "Modification of Clay Minerals for Adsorption Purpose". En SpringerBriefs in Molecular Science, 39–56. Cham: Springer International Publishing, 2015. http://dx.doi.org/10.1007/978-3-319-16712-1_3.

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Babarao, Ravichandar y Jianwen Jiang. "Molecular Computations of Adsorption in Nanoporous Materials". En Adsorption and Phase Behaviour in Nanochannels and Nanotubes, 69–100. Dordrecht: Springer Netherlands, 2010. http://dx.doi.org/10.1007/978-90-481-2481-7_4.

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Hubbard, Arthur T., Donald A. Stern, Ghaleb N. Salaita, Douglas G. Frank, Frank Lu, Laarni Laguren-Davidson, Nikola Batina y Donald C. Zapien. "Molecular Adsorption at Well-Defined Platinum Surfaces". En ACS Symposium Series, 8–36. Washington, DC: American Chemical Society, 1988. http://dx.doi.org/10.1021/bk-1988-0378.ch002.

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Actas de conferencias sobre el tema "Molecular adsorption"

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NEIMARK, A. V., P. I. RAVIKOVITCH y A. VISHNYAKOV. "MOLECULAR APPROACH TO ADSORPTION HYSTERESIS". En Proceedings of the Second Pacific Basin Conference. WORLD SCIENTIFIC, 2000. http://dx.doi.org/10.1142/9789812793331_0092.

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Deng, Yansha, Adam Noel, Maged Elkashlan, Arumugam Nallanathan y Karen C. Cheung. "Molecular communication with a reversible adsorption receiver". En ICC 2016 - 2016 IEEE International Conference on Communications. IEEE, 2016. http://dx.doi.org/10.1109/icc.2016.7511443.

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Tanaka, Shin-ichi. "Adsorption of DNA molecule and DNA Patterning on Si substrate". En DNA-BASED MOLECULAR ELECTRONICS: International Symposium on DNA-Based Molecular Electronics. AIP, 2004. http://dx.doi.org/10.1063/1.1805372.

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Stepanek, I., L. C. de Menorval, R. Edwards y P. Bernier. "Carbon nanotubes and gas adsorption". En ELECTRONIC PROPERTIES OF NOVEL MATERIALS--SCIENCE AND TECHNOLOGY OF MOLECULAR NANOSTRUCTURES. ASCE, 1999. http://dx.doi.org/10.1063/1.59867.

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SUGIHARA, M., H. MEYER, P. ENTEL, Y. SAKAMOTO, J. HAFNER y V. BUSS. "AB INITIO MOLECULAR-DYNAMICS SIMULATIONS OF ADSORPTION OF DYE MOLECULES AT SURFACES". En From Atoms, Molecules and Clusters in Complex Environment to Thin Films and Multilayers. WORLD SCIENTIFIC, 2000. http://dx.doi.org/10.1142/9789812793652_0004.

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Avanessian, Tadeh y Gisuk Hwang. "Adsorption-Controlled Thermal Diode: Nonequilibrium Molecular Dynamics Simulation". En ASME 2016 14th International Conference on Nanochannels, Microchannels, and Minichannels collocated with the ASME 2016 Heat Transfer Summer Conference and the ASME 2016 Fluids Engineering Division Summer Meeting. American Society of Mechanical Engineers, 2016. http://dx.doi.org/10.1115/icnmm2016-7936.

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A thermal diode is a system controlling the heat transfer preferentially in one direction. This serves as a basic building block to design advanced thermal management systems in energy saving applications and to provide implications to design new application such as thermal computers. The development of the thermal diode has been of great interest as electrical diodes have similarly made significant impacts on modern industries. Numerous studies have demonstrated thermal diode mechanisms using non-linear heat transfer mechanisms, but the main challenges in current systems are poor steady-state performance, slow transient response, and/or extremely difficult manufacturing for the viable solutions. In this study, an adsorption-based thermal diode is examined for a fast and efficient thermal diode mechanism as a completely new class, using a gas-filled, heterogeneous nanogap with asymmetric surface interactions in Knudsen regime. Ar gas atoms confined in Pt-based solid surfaces are selected to predict the degree of rectification, R ∼ 10, using non-equilibrium molecular dynamics simulation with the nanogap size of Lz = 20 nm and ΔT = 20 K for various average plate temperatures, 80 < T < 130 K. Different surface energies for the thermal diode is studied and a maximum degree of rectification, Rmax ∼ 10, is found at T = 80 K which results from the significant adsorption-controlled thermal accommodation coefficient (TAC). The obtained results provide insights into the design of advanced thermal management systems including thermal switches and thermal computing systems.
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MOTA, J. P. B. "MOLECULAR SIMULATION OF GAS SEPARATION BY ADSORPTION PROCESSES". En Proceedings of the Third Pacific Basin Conference. WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812704320_0051.

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Chihara, Kazuyuki, Tsuyoshi Sasaki, Shingo Miyamoto, Michi Watanabe, Caroline F. Mellot-Draznieks y Anthony K. Cheetham. "MOLECULAR SIMULATION FOR ADSORPTION OF HALOCARBONS IN ZEOLITES". En Proceedings of the Third Pacific Basin Conference. WORLD SCIENTIFIC, 2003. http://dx.doi.org/10.1142/9789812704320_0109.

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Shim, Moonsub. "Electrochemical gating and molecular adsorption on carbon nanotubes". En Optics & Photonics 2005, editado por Clemens Burda y Randy J. Ellingson. SPIE, 2005. http://dx.doi.org/10.1117/12.612820.

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Sharma, Brajendra K., Girma Biresaw y Sevim Z. Erhan. "Adsorption Behavior of Heat Modified Soybean Oil via Boundary Lubrication Coefficient of Friction Measurements". En STLE/ASME 2008 International Joint Tribology Conference. ASMEDC, 2008. http://dx.doi.org/10.1115/ijtc2008-71292.

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The frictional behaviors of soybean oil and heat modified soybean oils with different Gardner scale viscosities as additives in hexadecane have been examined in a boundary lubrication test regime (steel contacts) using Langmuir adsorption model. The free energy of adsorption (ΔGads) of various heat modified soybean oils were compared with unmodified soybean oil. It was observed, that relative distribution of unsaturation in the molecule, average molecular weight and thus viscosity can affect adsorption on the metal surface. Heat modified soybean oils consistently have a lower ΔGads values compared to unmodified soybean oil. Lower ΔGads corresponds to stronger adsorption on the metal surface. The heat modification thus provides oils with stronger adsorption and higher viscosities, good for use in industrial lubricant formulations. This information can be used to design suitable lubricant molecules that will have optimum structure for effective metal adsorption as well as exhibit excellent boundary lubrication properties.
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Informes sobre el tema "Molecular adsorption"

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Xiao, Steve, James E. Klein y Anita Poore. Adsorption Study of SF₆, H₂ And N₂ Over 13x Molecular Sieve. Office of Scientific and Technical Information (OSTI), octubre de 2012. http://dx.doi.org/10.2172/1638479.

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Burchell, T. D., R. R. Judkins y M. R. Rogers. The adsorption of water vapor on carbon fiber composite molecular sieve. Office of Scientific and Technical Information (OSTI), noviembre de 1998. http://dx.doi.org/10.2172/290818.

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Glosli, James N. y Michael R. Philpott. Adsorption of Hydrated Halide Ions on Charged Electrodes. Molecular Dynamics Simulation. Fort Belvoir, VA: Defense Technical Information Center, abril de 1993. http://dx.doi.org/10.21236/ada263137.

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Cushman, John H. Toward a Molecular-Scale Understanding of Chemical Adsorption and Frost Heaving: Phase II. Fort Belvoir, VA: Defense Technical Information Center, enero de 1998. http://dx.doi.org/10.21236/ada344269.

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Croft, David T., Scott M. Maurer y David K. Friday. CO2 Adsorption Equilibria on 5A and 13X Molecular Sieves at Elevated Carrier Gas Pressures. Fort Belvoir, VA: Defense Technical Information Center, enero de 1998. http://dx.doi.org/10.21236/ada342873.

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Ivanov, Aleksandr, Sadananda Das, Vyacheslav Bryantsev, Costas Tsouris, Austin Ladshaw y Sotira Yiacoumi. Predicting Selectivity of Uranium vs. Vanadium from First Principles: Complete Molecular Design and Adsorption Modeling. Office of Scientific and Technical Information (OSTI), julio de 2017. http://dx.doi.org/10.2172/1454410.

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Pompilio, L., D. DePaoli y B. Spencer. Evaluation of INL Supplied MOOSE/OSPREY Model: Modeling Water Adsorption on Type 3A Molecular Sieve. Office of Scientific and Technical Information (OSTI), agosto de 2014. http://dx.doi.org/10.2172/1160338.

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Rioux, Robert M. Influence of Multi-Valency, Electrostatics and Molecular Recognition on the Adsorption of Transition Metal Complexes on Metal Oxides: A Molecular Approach to Catalyst Synthesis. Office of Scientific and Technical Information (OSTI), marzo de 2017. http://dx.doi.org/10.2172/1349267.

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Sibener, Steven J. Fundamental Studies of Molecule-Surface Encounters Relevant to Molecular Adsorption, Size and Chemically Selective Collection, and Trace Identification/C and L (CBT). Fort Belvoir, VA: Defense Technical Information Center, marzo de 2011. http://dx.doi.org/10.21236/ada545390.

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Monson, Peter A. Modeling Adsorption of Hydrogen-Bonded Molecules in Porous Structures. Fort Belvoir, VA: Defense Technical Information Center, febrero de 2005. http://dx.doi.org/10.21236/ada430464.

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