Browse
Submit Data
Databases
API
Help

Dataset Information

24 Views

0 Connections

0 Citations

0 Reanalyses

0 Downloads

Omics score: 0

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals.

ABSTRACT: Classical molecular dynamics simulations of polyacrylamide (PAM) adsorption on cellulose nanocrystals (CNC) in a vacuum and a water environment are carried out to interpret the mechanism of the polymer interactions with CNC. The structural behavior of PAM is studied in terms of the radius of gyration, atom-atom radial distribution functions, and number of hydrogen bonds. The structural and dynamical characteristics of the polymer adsorption are investigated. It is established that in water the polymer macromolecules are mainly adsorbed in the form of a coil onto the CNC facets. It is found out that water and PAM sorption on CNC is a competitive process, and water weakens the interaction between the polymer and CNC.

SUBMITTER: Gurina D

PROVIDER: S-EPMC7408107 | biostudies-literature | 2020 Jun

REPOSITORIES: biostudies-literature

ACCESS DATA

Json Xml

Publications

Molecular Dynamics Simulation of Polyacrylamide Adsorption on Cellulose Nanocrystals.

Gurina Darya D Surov Oleg O Voronova Marina M Zakharov Anatoly A

Nanomaterials (Basel, Switzerland) 20200628 7

Classical molecular dynamics simulations of polyacrylamide (PAM) adsorption on cellulose nanocrystals (CNC) in a vacuum and a water environment are carried out to interpret the mechanism of the polymer interactions with CNC. The structural behavior of PAM is studied in terms of the radius of gyration, atom-atom radial distribution functions, and number of hydrogen bonds. The structural and dynamical characteristics of the polymer adsorption are investigated. It is established that in water the p ...[more]

PMID: 32605224

Similar Datasets

Quantitative Determination of Metal Ion Adsorption on Cellulose Nanocrystals Surfaces.

Project description:Nanocellulose is a bio-based material that holds significant potential in the field of water purification. Of particular interest is their potential use as a key sorbent material for the removal of metal ions from solution. However, the structure of metal ions adsorbed onto cellulose surfaces is not well understood. The focus of this work is to determine quantitatively the three-dimensional distribution of metal ions of different valencies surrounding negatively charged carboxylate functionalized cellulose nanocrystals (CNCs) using anomalous small-angle X-ray scattering (ASAXS). These distributions can affect the water and ionic permeability in these materials. The data show that increasing the carboxylate density on the surface of the CNCs from 740 to 1100 mmol/kg changed the nature of the structure of the adsorbed ions from a monolayer into a multilayer structure. The monolayer was modeled as a Stern layer around the CNC nanoparticles, whereas the multilayer structure was modeled as a diffuse layer on top of the Stern layer around the nanoparticles. Within the Stern layer, the maximum ion density increases from 1680 to 4350 mmol of Rb+/(kg of CNC) with the increase in the carboxylate density on the surface of the nanoparticles. Additionally, the data show that CNCs can leverage multiple mechanisms, such as electrostatic attraction and the chaotropic effect, to adsorb ions of different valencies. By understanding the spatial organization of the adsorbed metal ions, the design of cellulose-based sorbents can be further optimized to improve the uptake capacity and selectivity in separation applications.

| S-EPMC10811751 | biostudies-literature

Molecular dynamics simulation of lysozyme adsorption/desorption on hydrophobic surfaces.

Project description:In this work, we present a series of fully atomistic molecular dynamics (MD) simulations to study lysozyme's orientation-dependent adsorption on polyethylene (PE) surface in explicit water. The simulations show that depending on the orientation of the initial approach to the surface the protein may adsorb or bounce from the surface. The protein may completely leave the surface or reorient and approach the surface resulting in adsorption. The success of the trajectory to adsorb on the surface is the result of different competing interactions, including protein-surface interactions and the hydration of the protein and the hydrophobic PE surface. The difference in the hydration of various protein sites affects the protein's orientation-dependent behavior. Side-on orientation is most likely to result in adsorption as the protein-surface exhibits the strongest attraction. However, adsorption can also happen when lysozyme's longest axis is tilted on the surface if the protein-surface interaction is large enough to overcome the energy barrier that results from dehydrating both the protein and the surface. Our study demonstrates the significant role of dehydration process on hydrophobic surface during protein adsorption.

| S-EPMC3548063 | biostudies-literature

Adsorption of Xyloglucan onto Thin Films of Cellulose Nanocrystals and Amorphous Cellulose: Film Thickness Effects.

Project description:The interaction between cellulose and hemicelluloses is of fundamental importance for understanding the molecular architecture of plant cell walls. Adsorption of xyloglucan (XG) onto regenerated cellulose (RC), sulfated cellulose nanocrystal (s-CNC), and desulfated cellulose nanocrystal (d-CNC) films was studied by quartz crystal microbalance with dissipation monitoring, surface plasmon resonance, and atomic force microscopy. The amount of XG adsorbed onto different cellulose substrates increased in the order RC < s-CNC < d-CNC. The adsorption of XG onto RC films was independent of film thickness (d), whereas XG adsorption was weakly dependent on d for s-CNC films and strongly dependent on d for d-CNC films. However, approximately the same amount of XG adsorbed onto "monolayer-thin" films of RC, s-CNC, and d-CNC. These results suggest that the morphology and surface charge of the cellulose substrate played a limited role in XG adsorption and highlight the importance of film thickness of cellulose nanocrystalline films to XG adsorption.

| S-EPMC6644900 | biostudies-literature

Multiscale Molecular Dynamics Simulation of Multiple Protein Adsorption on Gold Nanoparticles.

Project description:A multiscale molecular dynamics simulation study has been carried out in order to provide in-depth information on the adsorption of hemoglobin, myoglobin, and trypsin over citrate-capped AuNPs of 15 nm diameter. In particular, determinants for single proteins adsorption and simultaneous adsorption of the three types of proteins considered have been studied by Coarse-Grained and Meso-Scale molecular simulations, respectively. The results, discussed in the light of the controversial experimental data reported in the current experimental literature, have provided a detailed description of the (i) recognition process, (ii) number of proteins involved in the early stages of corona formation, (iii) protein competition for AuNP adsorption, (iv) interaction modalities between AuNP and protein binding sites, and (v) protein structural preservation and alteration.

| S-EPMC6678212 | biostudies-literature

Molecular Dynamics Simulation of Ion Adsorption and Ligand Exchange on an Orthoclase Surface.

Project description:Orthoclase (K-feldspar) is one of the natural inorganic materials, which shows remarkable potential toward removing heavy metal ions from aqueous solutions. Understanding the interactions of the orthoclase and metal ions is important in the treatment of saline wastewater. In this paper, molecular dynamics simulations were used to prove the adsorption of different ions onto orthoclase. The adsorption isotherms show that orthoclase has remarkable efficiency in the removal of cations at low ion concentrations. Aluminol groups are the preferential adsorption sites of cations due to higher negative charges. The adsorption types and adsorption sites are influenced by the valence, radius, and hydration stability of ions. Monovalent cations can be adsorbed in the cavities, whereas divalent cations cannot. The hydrated cation may form an outer-sphere complex or an inner-sphere complex in association with the loss of hydration water. Na+, K+, and Ca2+ ions mainly undergo inner-sphere adsorption and Mg2+ ions prefer outer-sphere adsorption. On the basis of simulation results, the mechanism of ion removal in the presence of orthoclase is demonstrated at a molecular level.

| S-EPMC8209803 | biostudies-literature

Molecular dynamics simulation of adsorption and separation of xylene isomers by Cu-HKUST-1.

Project description:Metal-organic frameworks (MOFs) are widely used in the adsorption separation of various gases. A fundamental understanding of the effective separation of xylene isomers helps improve aromatic products' separation efficiency and reduce industrial separation costs. Grand Canonical Monte Carlo (GCMC) simulations combined with Molecular Science is widely used to predict gas adsorption and diffusion in single crystals with metal-organic frameworks. We performed a GCMC + MD combined approach to study xylene isomers' adsorption and separation in Cu-HKUST-1 to predict the permeability and selectivity of the ternary gas mixture in the MOF with the adsorption and diffusion usage data. Most current studies take into account the computational cost and difficulty. Most recent research models are limited to the adsorption of a single or specific molecule, such as hydrogen, methane, carbon dioxide, etc. For this reason, we report an attempt to study the adsorption separation of aromatic gases (p-xylene/o-xylene/m-xylene) based on Cu-HKUST-1 single-crystal materials based on some previous research methods with an appropriate increase in computational cost. To predict the adsorption selectivity and permeability of the ternary mixture of xylene isomers on the MOF surface, the model simulation calculates key parameters of gas adsorption, including gas adsorption volume (N), the heat of adsorption (Q st), Henry coefficient (K), and diffusion coefficient (D).

| S-EPMC9732760 | biostudies-literature

Solvent-Dependent Dynamics of Cellulose Nanocrystals in Process-Relevant Flow Fields.

Project description:Flow-assisted alignment of anisotropic nanoparticles is a promising route for the bottom-up assembly of advanced materials with tunable properties. While aligning processes could be optimized by controlling factors such as solvent viscosity, flow deformation, and the structure of the particles themselves, it is necessary to understand the relationship between these factors and their effect on the final orientation. In this study, we investigated the flow of surface-charged cellulose nanocrystals (CNCs) with the shape of a rigid rod dispersed in water and propylene glycol (PG) in an isotropic tactoid state. In situ scanning small-angle X-ray scattering (SAXS) and rheo-optical flow-stop experiments were used to quantify the dynamics, orientation, and structure of the assigned system at the nanometer scale. The effects of both shear and extensional flow fields were revealed in a single experiment by using a flow-focusing channel geometry, which was used as a model flow for nanomaterial assembly. Due to the higher solvent viscosity, CNCs in PG showed much slower Brownian dynamics than CNCs in water and thus could be aligned at lower deformation rates. Moreover, CNCs in PG also formed a characteristic tactoid structure but with less ordering than CNCs in water owing to weaker electrostatic interactions. The results indicate that CNCs in water stay assembled in the mesoscale structure at moderate deformation rates but are broken up at higher flow rates, enhancing rotary diffusion and leading to lower overall alignment. Albeit being a study of cellulose nanoparticles, the fundamental interplay between imposed flow fields, Brownian motion, and electrostatic interactions likely apply to many other anisotropic colloidal systems.

| S-EPMC11210288 | biostudies-literature

Edge-On (Cellulose II) and Face-On (Cellulose I) Adsorption of Cellulose Nanocrystals at the Oil-Water Interface: A Combined Entropic and Enthalpic Process.

Project description:Nanocelluloses can be used to stabilize oil-water surfaces, forming so-called Pickering emulsions. In this work, we compare the organization of native and mercerized cellulose nanocrystals (CNC-I and CNC-II) adsorbed on the surface of hexadecane droplets dispersed in water at different CNC concentrations. Both types of CNCs have an elongated particle morphology and form a layer strongly adsorbed at the interface. However, while the layer thickness formed with CNC-I is independent of the concentration at 7 nm, CNC-II forms a layer ranging from 9 to 14 nm thick with increasing concentration, as determined using small-angle neutron scattering with contrast-matched experiments. Molecular dynamics (MD) simulations showed a preferred interacting crystallographic plane for both crystalline allomorphs that exposes the CH groups (100 and 010) and is therefore considered hydrophobic. Furthermore, this study suggests that whatever the allomorph, the migration of CNCs to the oil-water interface is spontaneous and irreversible and is driven by both enthalpic and entropic processes.

| S-EPMC9472801 | biostudies-literature

Adsorption of Hydrolysed Polyacrylamide onto Calcium Carbonate.

Project description:Carbonate rock strengthening using chemical techniques is a strategy to prevent excessive fines migration during oil and gas production. We provide herein a study of the adsorption of three types of hydrolysed polyacrylamide (HPAM) of different molecular weight (F3330S, 11-13 MDa; F3530 S, 15-17 MDa; F3630S, 18-20 MDa) onto calcium carbonate (CaCO3) particles via spectrophotometry using a Shimadzu UV-2600 spectrometer. The results are compared to different adsorption isotherms and kinetic models. The Langmuir isotherm shows the highest correlation coefficient (R2 > 0.97) with equilibrium parameters (RL) ranging between 0 and 1 for all three HPAMs, suggesting a favorable monolayer adsorption of HPAM onto CaCO3. The adsorption follows pseudo-second order kinetics, indicating that the interaction of HPAM with CaCO3 is largely dependent on the adsorbate concentration. An adsorption plot reveals that the amount of HPAM adsorbed onto CaCO3 at equilibrium increases with higher polymer molecular weight; the equilibrium adsorbed values for F3330S, F3530S and F3630S are approximately 0.24 mg/m2, 0.31 mg/m2, and 0.43 mg/m2, respectively. Zeta potential analysis shows that CaCO3 has a zeta potential of +12.32 mV, which transitions into negative values upon introducing HPAM. The point of zero charge (PZC) is observed at HPAM dosage between 10 to 30 ppm, in which the pH here lies between 9-10.

| S-EPMC8838080 | biostudies-literature

Molecular dynamics simulation study of doxorubicin adsorption on functionalized carbon nanotubes with folic acid and tryptophan.

Project description:In this work, molecular dynamics (MD) simulation is used to study the adsorption of the anticancer drug, doxorubicin (DOX), on the wall or surface of pristine and functionalized carbon nanotubes (FCNTs) in an aqueous solution. Initially, the CNTs were functionalized by tryptophan (Trp) and folic acid (FA), and then the DOX molecules were added to the system. The simulation results showed that the drug molecules can intensely interact with the FCNTs at physiological pH. Furthermore, it was found that as a result of functionalization, the solubility of FCNTs in an aqueous solution increases significantly. The effect of pH variation on drug release from both pristine and FCNTs was also investigated. The obtained results indicated that in acidic environments due to protonation of functional groups (Trp) and as a result of repulsive interaction between the DOX molecule and functional groups, the release of DOX molecules from FCNT's surface is facilitated. The drug release is also strongly dependent on the pH and protonated state of DOX and FCNT.

| S-EPMC8688492 | biostudies-literature

OmicsDI is part of the ELIXIR infrastructure

OmicsDI is an Elixir interoperability service. Learn more ›

Tweets

OmicsDI Databases

PRIDE
PeptideAtlas
MassIVE
JPOST Repository
Physiome Model Repository

EGA
EVA
ENA
LINCS
PAXDB
Cell Collective

MetaboLights
Metabolomics Workbench
MetabolomeExpress
GNPS
BioModels
FAIRDOMHub

ArrayExpress
dbGaP
ExpressionAtlas
GEO
NODE

Information

Databases
Help
API
Contact us
Code on GitHub
Terms of use
Submit Data