• It should be useful for predicting adsorption on flat surfaces and in slit-shaped pores as well as for analyzing experimental data. (hw.ac.uk)
  • Nanometer-thick polyelectrolyte layers served as the substrate for PYP adsorption, with 6.5-pair layers providing the most homogeneous surfaces. (hu-berlin.de)
  • Upon adsorption on oppositely charged surfaces, PYP yielded similar achiral spectra. (hu-berlin.de)
  • However, the VSFG signal intensity increased for PGA surfaces with a concomitant redshift of the chiral Cα-H and N-H stretching bands, suggesting increased adsorption for PGA compared to PEI. (hu-berlin.de)
  • The design of future materials for biotechnological applications via deposition of molecules on surfaces will require not only exquisite control of the deposition procedure, but of equal importance will be our ability to predict the shapes and stability of individual molecules on various surfaces. (degruyter.com)
  • But we are still far away from an unbiased structure prediction of thermodynamically and/or kinetically stable structures of molecules on surfaces. (degruyter.com)
  • Similarly, the a priori design of optimal deposition routes leading to desired specific patterns of molecules on surfaces is still further in the future. (degruyter.com)
  • Similarly, the powerful global search techniques that have been applied to, and sometimes specifically developed for, the structure prediction of crystals and single molecules in vacuum or solvent can also be employed for the prediction of the structure(s) of molecules on surfaces. (degruyter.com)
  • Such hydrophobic biomarkers pose a major challenge for SERS detection because of their low adsorption tendency on gold surfaces. (europa.eu)
  • Using molecule simulations, we investigate the influence of surface ions on adsorption of water molecules on hydrophilic surfaces. (confex.com)
  • The structure of water molecules on two surfaces are remarkably different yet the obtained adsorption isotherm on two different surface show a similar characteristic. (confex.com)
  • Although much of our work is relevant to modern industrial technology, most of it is basic research which aims to answer basic questions about the nature and behaviour of surfaces and molecules. (lu.se)
  • Currently available projects include computational investigations of functional materials in a broad sense, including organic molecules, transition metal complexes and polymeric systems, nanostructured inorganic materials, as well as surfaces and interfaces. (lu.se)
  • Chlorhexidine, which chemically is a biguanide, has a greater antiplaque effect than other microbial agents because of its great capacity of adsorption to tooth and mucosa's surfaces 11 . (bvsalud.org)
  • Irving Langmuir was the first to derive a scientifically based adsorption isotherm in 1918. (wikipedia.org)
  • By employing a Langmuir trough integrated with X-ray reflectivity and grazing incidence X-ray diffraction techniques, this study examined the molecular packing structure of 1,2-palmitoyl- sn-glycero -3-phosphocholine (DPPC) films before and after enzyme adsorption and enzyme-catalyzed degradation. (rsc.org)
  • An analysis of the Dirac-point voltage shifts with the introduction of NO 2 indicates that the shifts were well-fitted with the Langmuir adsorption isotherm model, and the limit of detection for NO 2 was found to be 0.3 ppb in N 2 . (rsc.org)
  • Adsorption kinetics were analyzed using single site and dual-site Langmuir adsorption models. (aiche.org)
  • [4] The term sorption encompasses both adsorption and absorption, and desorption is the reverse of sorption. (wikipedia.org)
  • 44 The obtained enthalpy represents the sum of interaction energies, which prevent water molecules from desorption or evaporation. (researchgate.net)
  • The observed adsorption and desorption rates are compared to theoretical predictions based on the measured interaction potential and near wall particle diffusivity. (nist.gov)
  • High electric fields of the order of several Vnm influence the adsorption- and desorption-processes of molecules. (dtic.mil)
  • The effect of the external field on the adsorption and desorption processes should be particularly distinct if a polar adsorbate e.g. water is used. (dtic.mil)
  • The adsorption-desorption process was performed for five successive cycles. (aaqr.org)
  • The simulated results also show that the adsorption capacities of CO 2 /CH 4 increase with the maturity level of kerogen. (mdpi.com)
  • Surface plasmon resonance spectroscopy (SPR) was used to measure the adsorption capacities and kinetics of dansylated amino acids onto surface-confined Molecular Imprinted Polymer films (MIP-Fs) and the corresponding Non-Imprinted Polymer control films (NIP-Fs). (aiche.org)
  • Response Surface Methodology was used to evaluate the interactions of carbonization temperatures of adsorbents and concentrations of adsorbates on the adsorption capacities and removal efficiencies of activated carbons obtained from flamboyant ( Delonix regia ) pod bark (FB), milk bush ( Thevetia peruviana ) kernel shell (MB) and rice ( Oryza sativa ) husks (RH). (omicsonline.org)
  • Two factors interaction (2FI) model Y = a 0 + a 1 A + a 2 B + a 12 AB, showed that the interactions between increasing activation temperature of the adsorbents and increasing concentrations of the adsorbates increased the adsorption capacity of the MB while the adsorption capacities of FB and RH were reduced. (omicsonline.org)
  • It is the most common isotherm equation to use due to its simplicity and its ability to fit a variety of adsorption data. (wikipedia.org)
  • The adsorption behavior and the mechanism of a CO 2 /CH 4 mixture in shale organic matter play significant roles to predict the carbon dioxide sequestration with enhanced gas recovery (CS-EGR) in shale reservoirs. (mdpi.com)
  • To find out how the strong fluorescence was triggered and affected by the amount of HPBI, multiple techniques were applied to analyze the adsorption behavior . (bvsalud.org)
  • Their small size limits the ability to directly observe individual molecule behavior. (nist.gov)
  • By using two laser pulses with a time delay we can study the temporal behavior of photoionization to specific electronic states, and the fragmentation of molecules can be probed in the time domain. (lu.se)
  • The adsorption geometry of single molecules with intramolecular resolution were measured. (aps.org)
  • abstract = "We have examined chemical reactions of small silicon cluster ions Si n+ for n = 7-16 with polar organic molecules M (M = CH3CN, CD3OD, C2H5CN, and C 2H5OH). (elsevierpure.com)
  • abstract = "The (101) surface of the TiO2 anatase polymorph and its interaction with small Br{\"o}nsted acid molecules (H2O, H2S and HI) have been studied by means of first-principles molecular dynamics calculations. (princeton.edu)
  • But just as it had originally been the case in other fields of synthetic chemistry, such as molecular or solid state chemistry, the outcome of such a deposition with respect to the structure of the individual molecule or the structural arrangement of many molecules is very hard to predict without prior experimental input. (degruyter.com)
  • The work is devoted to the adaptation of the results of laboratory studies of the laser-induced dissociation of molecules of benzene adsorbed on a quartz substrate to the conditions of the interstellar medium. (astrobiology.com)
  • We have examined chemical reactions of small silicon cluster ions Si n + for n = 7-16 with polar organic molecules M (M = CH 3 CN, CD 3 OD, C 2 H 5 CN, and C 2 H 5 OH). (elsevierpure.com)
  • Specifically, the effects of shale organic type and maturity, temperature, pressure, and moisture content on pure CH 4 and the competitive adsorption performance of a CO 2 /CH 4 mixture were investigated. (mdpi.com)
  • The natural wood and MoS 2 are combined to construct composites, which can be used for highly efficient removing organic pollutants from water under light irradiation in virtue of synergistic effect of adsorption and photocatalysis mechanism. (gdch.app)
  • The improvement in photocatalytic performance for photodegradation is primarily due to an increase in specific surface area and the introduction of catalytic active sites from the edge S, which favors adsorption of organic pollutants and accelerates the degradation process. (gdch.app)
  • Using functionalized tips, the atomic resolution of a single organic molecule can be achieved by atomic force microscopy (AFM) operating in the regime of short-ranged repulsive Pauli forces while the van-der-Waals and electrostatic interactions only add a diffuse attractive background. (aps.org)
  • Even, different bond orders of individual carbon-carbon bonds in organic molecules can be distinguished by AFM. (aps.org)
  • A semi‒pilot-scale adsorption reactor was fabricated to remove a volatile organic compound (VOC) gases mixture (BTEX). (aaqr.org)
  • liquid interface, due to interfacial adsorption of Hb. (edu.au)
  • Lucassen-Reynders used Young's equation and Gibbs' law to explain the relationship between the interfacial tensions and adsorptions of the solid, oil and water. (wikipedia.org)
  • Adsorption, ion exchange and chromatography are sorption processes in which certain adsorbates are selectively transferred from the fluid phase to the surface of insoluble, rigid particles suspended in a vessel or packed in a column. (wikipedia.org)
  • By combining analytical ultracentrifugation with first-principles calculations, we proposed that HPBI molecules were adsorbed onto the surface of ZIF-8 particles coordinatively and electrostatically, depending on the concentration of HPBI molecules. (bvsalud.org)
  • Different from "absorption," adsorption happens when particles or molecules adhere to a surface. (bartleby.com)
  • In the present work, the adsorption performance and the mechanism of a CO 2 /CH 4 binary mixture in realistic shale kerogen were explored by employing grand canonical Monte Carlo (GCMC) and molecular dynamics (MD) simulations. (mdpi.com)
  • There are several ways to model the separation mechanism: partition, adsorption, ion exchange, and size exclusion. (springer.com)
  • The immediate question then follows - can we effectively control the loading and release of drug molecules by some external mechanism? (imechanica.org)
  • The nature and mechanism of adsorption is primarily effective within porous solids however, the interactive forces of physical attraction between the surface of porous solids and the targeted components of the molecules in the bulk phase establish adsorption process [ 9 ]. (omicsonline.org)
  • Brunauer, Emmett and Teller's model of multilayer adsorption is a random distribution of molecules on the material surface. (wikipedia.org)
  • Two attacking types of water molecules were considered for the hydrolytic reaction of AB: stepwise and simultaneous adsorption on the catalyst. (frontiersin.org)
  • and the replenishment of biofilm matrix proceeds at a rate slower than the adsorption/reaction/diffusion of antibiotic molecules. (medscape.com)
  • Adsorption is the adhesion [1] of atoms , ions or molecules from a gas, liquid or dissolved solid to a surface . (wikipedia.org)
  • Atoms and molecules excited with short intense laser pulses are ionized by single or multiphoton processes. (lu.se)
  • The lateral adsorption position was determined with atomic resolution, adsorption height differences, and tilts of the molecular plane with very high precision. (aps.org)
  • The paper presents an original study on adsorption and aggregation phenomena in a mixed system consisting of a macromolecular compound, heavy metal ions and an innovative adsorbent. (mdpi.com)
  • The adsorption isotherms were obtained using muscovite mica surface populated with two different surface ions, H + and K + ions, in grand canonical ensemble. (confex.com)
  • This SERS screening platform has been used for the detection of different bacterial QS molecules (pyocyanin, violacein). (europa.eu)
  • Molecule adsorption onto a membrane surface depends on its polymeric structure. (sigmaaldrich.com)
  • This adsorption provokes an osmotic imbalance between the bacterial cytoplasm and the external medium, causing an increase of the bacterial membrane permeability. (bvsalud.org)
  • The adsorption of gases and solutes is usually described through isotherms, that is, the amount of adsorbate on the adsorbent as a function of its pressure (if gas) or concentration (for liquid phase solutes) at constant temperature. (wikipedia.org)
  • The differences between the structural arrangement is contrasted between two cases by analysing water density distribution, dipole orientation distribution, hy- drogen bonding and isostearic heats of adsorption, to illustrate the reason behind the observed differences in adsorption isotherms. (confex.com)
  • The artificial cells could be used to sense changes in the body and respond by releasing drug molecules, or to sense and remove harmful metals in the environment. (phys.org)
  • Because of their small size (e.g. the largest dimension of doxorubicin is about 2 nm), cancer treating drug molecules are usually encapsulated with relatively "bulky" anti-inflammatory drug career (e.g. zero dimensional nanostructures) so that their "free escape" into the body can be avoided. (imechanica.org)
  • Adsorption of drug molecules on nanoparticle careers is done via electrostatic interaction. (imechanica.org)
  • Experimentally, it is observed that the salt content or pH of solution has some influence on the loading and release of drug molecules. (imechanica.org)
  • As one of the work packages in the SMELLODI, we focus on the computational modeling of mucin-based receptors (synthesized by HUJI) for body odor molecules adsorption process by atomistic simulations. (nano-tud.de)
  • A multiscale anatomy of carcinoma will reveal that the microstructure of cancer cells contains some characteristic elements such as specific biomarker receptors and DNA molecules that exclusively differentiate them from healthy cells. (imechanica.org)
  • To elucidate the initial steps of CO 2 hydrogenation over In 2 O 3 , we have combined X-ray photoelectron spectroscopy and density functional theory calculations to study the adsorption of CO 2 on the In 2 O 3 (111) crystalline surface with different terminations, namely, the stoichiometric, reduced, and hydroxylated surface. (lu.se)
  • Theresults will provide a basis for both biomolecular detection methods and for the study of protein-smallionised molecule interactions. (edu.au)
  • Adsorption is predicted to be molecular for both H 2 O and H 2 S, because of favorable hydrogen bonding interactions with the surface. (princeton.edu)
  • A theoretical framework results with adsorbing molecules treated as hard-sphere chains with square-well attractive interactions. (hw.ac.uk)
  • They can include interactions between SOM and water and also interaction between water molecules within the SOM structure at larger water contents. (researchgate.net)
  • Hence, the effect of molecule shape, orientation, and multiple molecule interactions can only be inferred. (nist.gov)
  • Since pH indicates the amount of excess "effective" anions and cations of a solution, a variation in pH has direct impact on the electrostatic interactions between charged molecules. (imechanica.org)
  • In 1964, Lucassen-Reynders spent a year in the United States, where she derived the relationship between surfactant concentration, surface tension and adsorption with ionised surfactants and non-surface-active electrolytes. (wikipedia.org)
  • We are particularly interested in understanding how the geometry of a molecule changes: one example is isomerization or proton transfer that is driven by vibrational excitation. (lu.se)
  • The project involves analysis of data obtained at MAX-Lab and includes interpretation of the alignment of core-excited molecules based upon the quantum mechanical dipole operator, as well as analysis of the three-dimensional momentum of fragments from single dissociation events in order to extract information about the geometry and the final dissociative states. (lu.se)
  • The CO2PERATE project (2.6 million euro) is funded by the Agentschap Innoveren en Ondernemen (VLAIO), and supported by Catalisti, the spearhead cluster for chemistry and plastics. (uantwerpen.be)
  • [3] While adsorption does often precede absorption, which involves the transfer of the absorbate into the volume of the absorbent material, alternatively, adsorption is distinctly a surface phenomenon, wherein the adsorbate does not penetrate through the material surface and into the bulk of the adsorbent. (wikipedia.org)
  • Density functional theory (DFT) is commonly used to treat the adsorption of molecules in carbon and silica pores of various geometries. (hw.ac.uk)
  • However, adsorption process with activated carbon has been reported to be effective for the removal of pollutant from wastewater [ 8 ]. (omicsonline.org)
  • PSA technology utilizes carbon molecular sieve material and pressure to adsorb oxygen (O2) molecules while allowing N2 molecules to pass through the sieve material. (cdc.gov)
  • The exact nature of the bonding depends on the details of the species involved, but the adsorption process is generally classified as physisorption (characteristic of weak van der Waals forces ) or chemisorption (characteristic of covalent bonding). (wikipedia.org)
  • It makes up the beta chain of the human leukocyte antigen (HLA) class I molecule and has the prominent beta-pleated structure that is characteristic of amyloid fibrils. (medscape.com)
  • Understanding the interaction of surface moieties with the solvent molecules is of prime importance. (confex.com)
  • In 2023, he joined Prof. Cuniberti's chair as a PHD student under supervision of Dr. Gutierrez and Dr. Dianat with the topic of odor molecules sensing by receptor-functionalized graphene. (nano-tud.de)
  • During his study, he worked as SHK and WHK in the topic of heat transport in polymers and electronic properties of 2D-materials for gas adsorption, using Molecular dynamics (MD) and density functional theory (DFT) simulations. (nano-tud.de)
  • The adsorption and storage properties of the chalcogenide H 2 S gas by pentagonal B 2 C nanosheet (penta‐B 2 C) have been explored utilizing periodic density functional theory. (researchgate.net)
  • In the present research, the adsorption and release of aloe-emodin anticancer drug on the B24N24 nanocage has been reported in the gas phase and water media at generalized gradient approximation with Perdew, Burke, and Ernzerhof functional using double numerical basis sets and polarization function. (researchgate.net)
  • If these cancer specific ligands can be intercalated by some functional molecules supplied from an implantable device, then the device can be envisioned to serve as a complementary technology with current systemic therapy to enhance localized treatment efficiency, minimize excess injections/surgeries, and prevent tumor recurrence. (imechanica.org)
  • Computational modelling of functional molecules and materials. (lu.se)
  • Common treatment methods adopted for treating PAHs such as biodegradation, scrubber adsorption, high-energy electron beam irradiation, ozonization and catalytic combustion have secondary environmental effects [ 5 - 7 ]. (omicsonline.org)
  • She showed that the behaviour of ionised surfactants in oil and water emulsions could be predicted from the behaviour of single components and used the concept of surface electroneutrality to understand how mixing anionic and cationic surfactants impacted adsorption and surface pressure. (wikipedia.org)
  • The consideration of ionic surfactants introduced compilation due to their surface electric potentials, which didn't match the neutral requirements of Gibbs' adsorption law. (wikipedia.org)
  • A comparison of the experimental spectra and the computed core-level shifts (using methanol and formic acid as benchmark molecules) suggests that CO 2 adsorbs as a carbonate on all three surface terminations. (lu.se)
  • [5] [6] The nature of the adsorption can affect the structure of the adsorbed species. (wikipedia.org)
  • Furthermore, one will need to be able to predict the structure patterns generated during the self-organization of whole layers of (bio)molecules on the surface. (degruyter.com)
  • This approach allows nanothin films to be grown with molecular level control of structure, thereby ensuring that the amino acids see a uniform surface during adsorption. (aiche.org)
  • Adsorption is present in many natural, physical, biological and chemical systems and is widely used in industrial applications such as heterogeneous catalysts , [8] [9] activated charcoal , capturing and using waste heat to provide cold water for air conditioning and other process requirements ( adsorption chillers ), synthetic resins , increasing storage capacity of carbide-derived carbons and water purification . (wikipedia.org)
  • Brita pour through filters remove impurities from tap water through the science of adsorption. (bartleby.com)
  • The film thickness of adsorbed water molecules obtained from the simulations are in good agreement with inter- ferometery experimental data of Balmer et. (confex.com)
  • It was found that pressure and temperature have a significant influence on both the adsorption capacity and the selectivity of CO 2 /CH 4 . (mdpi.com)
  • With the assistance of the electronic properties from the adsorption process such as binding energy, work function, and charge transfer. (nano-tud.de)
  • Theoretical predictions are in good agreement with published results for Monte Carlo simulations of the adsorption of chain molecules. (hw.ac.uk)
  • The new approach provides accurate predictions of adsorption of chain molecules in model systems. (hw.ac.uk)
  • We found for all polar molecules that the relative intensity of Si n M + to the unreacted Si n + is smaller for n = 11, 13, and 14, that is, the adsorption reactivity is smaller for these n than others. (elsevierpure.com)
  • liquidinterface interact with small ionised molecules and facilitate their transfer across the interface. (edu.au)
  • The (101) surface of the TiO 2 anatase polymorph and its interaction with small Brönsted acid molecules (H 2 O, H 2 S and HI) have been studied by means of first-principles molecular dynamics calculations. (princeton.edu)
  • Selloni, A , Vittadini, A & Grätzel, M 1998, ' The adsorption of small molecules on the TiO 2 anatase (101) surface by first-principles molecular dynamics ', Surface Science , vol. 402-404, pp. 219-222. (princeton.edu)
  • N2 - The (101) surface of the TiO2 anatase polymorph and its interaction with small Brönsted acid molecules (H2O, H2S and HI) have been studied by means of first-principles molecular dynamics calculations. (princeton.edu)
  • In order for that to happen, the liquid molecules must be small enough to dissolve into the material, like an absorbent pillow or pad. (grainger.com)
  • For extracorporeal blood purification by adsorption of a wide spectrum of endogenous and exogenous toxic substances (small and medium molecules). (who.int)
  • The gas molecules of an odorant are captured on a solid surface. (cdc.gov)