Structure and Ion Transport Pathways in 0.45Li2O-(0.55-x)P2O5-xB2O3 Glasses

2010 ◽  
Vol 1266 ◽  
Author(s):  
Tho Duc Thieu ◽  
R. Prasada Rao ◽  
Stefan Adams
Keyword(s):  
Molecular Dynamics ◽  
Ion Transport ◽  
Photoelectron Spectroscopy ◽  
Md Simulations ◽  
Structural Effects ◽  
Transport Pathways ◽  
Xps Spectra ◽  
X Ray ◽  
Coordination Numbers ◽  
Bond Valence Analysis

AbstractLithium borophosphate glasses 0.45Li2O-(0.55-x)P2O5-xB2O3 (where 0 ≤ x ≤ 0.40) were investigated focusing on the influence of cation mobility changes due to mixed glass former effect. It was found that glass transition temperature (Tg) increases and molar volume decreases with B2O3 addition. X-ray photoelectron spectroscopy (XPS) spectra showed that besides P-O-P, B-O-B and P=O, P-O-, B-O- bond peaks, an intermediate O1s peak due to P-O-B bonds emerges in glasses with B2O3 contents x ≥ 0.15. Molecular dynamics (MD) simulations for the same systems have been performed with an optimized potential, fitted to match bond lengths, coordination numbers and ionic conductivity (σdc). Structural effects on ion transport as the origin of the mixed glass former effect can be quantified by applying the bond valence analysis (BV) approach to the equilibrated MD trajectories.

Surface structure of organoclays as examined by X-ray photoelectron spectroscopy and molecular dynamics simulations

Clay Minerals ◽  
2015 ◽  
Vol 50 (3) ◽  
pp. 353-367 ◽  
Author(s):  
B. Schampera ◽  
R. Solc ◽  
S.K. Woche ◽  
R. Mikutta ◽  
S. Dultz ◽  
...  
Keyword(s):  
Molecular Dynamics ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Md Simulations ◽  
Organic Cations ◽  
Conformational Structure ◽  
Xps Spectra ◽  
X Ray ◽  
Dynamics Simulations ◽  
External Interface

AbstractOrganoclays are sorbent materials prepared from clays by exchanging inorganic with organic cations. Their properties depend on the loading and conformational structure of the organic cations, but little information is available about the surface structures of organoclays. In this work, X-ray photoelectron spectroscopy (XPS) and classical molecular dynamics (MD) simulations are combined to characterize the external interface of an organoclay prepared from hexadecylpyridinium (HDPy+) and bentonite. The XPS survey spectra show well the varying elemental composition of the surface with increasing amount of surfactant, showing a decreasing contribution of clay-derived elements with increasing organic coverage. The high-resolution C 1s XPS spectra depict sensitively the surface arrangement of the surfactant. In combination with MD simulations, the results implied a monolayer coating for low surfactant coverage and a disordered bilayer arrangement at high surfactant uptakes. Molecular dynamics simulations showed that for very high cation uptake a quasi-paraffin-like configuration is also possible. The combination of experimental and modelling methods yielded congruent information on the molecular-scale arrangement of organic cations at the organoclay surfaces and the controlling mechanisms.

scholarly journals Optical, XPS and XRD Studies of Semiconducting Copper Sulfide Layers on a Polyamide Film

2009 ◽  
Vol 2009 ◽  
pp. 1-8 ◽  
Author(s):  
Valentina Krylova ◽  
Mindaugas Andrulevičius
Keyword(s):  
Photoelectron Spectroscopy ◽  
Copper Sulfide ◽  
Diffusion Method ◽  
X Ray Diffraction ◽  
Xps Spectra ◽  
X Ray ◽  
Xrd Studies ◽  
Polyamide Film ◽  
Indirect Band Gap ◽  
Xrd Method

Copper sulfide layers were formed on polyamide PA 6 surface using the sorption-diffusion method. Polymer samples were immersed for 4 and 5 h in 0.15 mol⋅  solutions and acidified with HCl (0.1 mol⋅) at . After washing and drying, the samples were treated with Cu(I) salt solution. The samples were studied by UV/VIS, X-ray diffraction (XRD) and X-ray photoelectron spectroscopy (XPS) methods. All methods confirmed that on the surface of the polyamide film a layer of copper sulfide was formed. The copper sulfide layers are indirect band-gap semiconductors. The values of are 1.25 and 1.3 eV for 4 h and 5 h sulfured PA 6 respectively. Copper XPS spectra analyses showed Cu(I) bonds only in deeper layers of the formed film, while in sulfur XPS S 2p spectra dominating sulfide bonds were found after cleaning the surface with ions. It has been established by the XRD method that, beside , the layer contains as well. For PA 6 initially sulfured 4 h, grain size forchalcocite, , was  nm and fordjurleite, , it was 54.17 nm. The sheet resistance of the obtained layer varies from 6300 to 102 .

29Si NMR and XPS Investigation of the Structure of Silicon Oxycarbide Glasses Derived from Polysiloxane Precursors

1994 ◽  
Vol 346 ◽  
Author(s):  
R.J.P. Corriu ◽  
D. Leclercq ◽  
P.H. Mutin ◽  
A. Vioux
Keyword(s):  
Solid State ◽  
Photoelectron Spectroscopy ◽  
Solid State Nmr ◽  
Random Distribution ◽  
Silicon Oxycarbide ◽  
29Si Nmr ◽  
Xps Spectra ◽  
Excess Carbon ◽  
X Ray ◽  
Silicon Oxycarbide Glasses

ABSTRACTTwo silicon oxycarbide glasses with different compositions (O/Si ratio 1.2 and 1.8) were prepared by pyrolysis at moderate temperature (900 °C) of polysiloxane precursors. Their structure was investigated using quantitative 29Si solid-state NMR and X-ray photoelectron spectroscopy (XPS). The environment of the silicon atoms in the oxycarbide phase corresponded to a purely random distribution of Si-O and Si-C bonds depending on the O/Si ratio of the glass only and not on the structure of the precursors. At the light of the NMR results, the Si2p XPS spectra of the glasses may be interpreted using the contribution of the five possible SiOxC4-x tetrahedra. The Cls spectra of these glasses indicated the presence of oxycarbide carbon in CSi4 tetrahedra, similar to carbide carbon, and graphitic-like excess carbon.

Preparation and Characterization of Ni2+-Montmorillonite/Polyvinyl Alcohol Water-Soluble Nanocomposite Film

2005 ◽  
Vol 13 (8) ◽  
pp. 839-846 ◽  
Author(s):  
Li-Ping Wang ◽  
Yun-Pu Wang ◽  
Fa-Ai Zhang
Keyword(s):  
Polyvinyl Alcohol ◽  
Photoelectron Spectroscopy ◽  
Thermal Characteristics ◽  
Water Soluble ◽  
Scanning Calorimetry ◽  
Xps Spectra ◽  
X Ray ◽  
Alcohol Water ◽  
Ft Ir ◽  
Silicate Layers

A new type of nano-composite film was prepared from polyvinyl alcohol, Ni2+-montmorillonite (Ni2+-MMT), defoamer, a levelling agent and a plasticizer. Its thermal characteristics were studied by Differential Scanning Calorimetry (DSC). The intermolecular interactions were measured by Fourier transform infrared spectroscopy (FT-IR) and X-ray photoelectron spectroscopy (XPS), and the tensile strength (TS) and elongation at break (%E) were measured. The microstructures were studied by X-ray diffraction (XRD) and atomic force microscopy (AFM). FT-IR and XPS spectra indicated that cross-linking has taken place between PVA and Ni2+-MMT. XRD and AFM indicate that the PVA molecules had inserted themselves into the silicate layers of MMT, exfoliating them and dispersing them randomly into the PVA matrix. Compared to pure PVA film, the TS of the films was increased and %E decreased when the Ni2+-Montmorillonite was added and the dissolution temperature of the film was also reduced.

scholarly journals Quantitative interpretation of molecular dynamics simulations for X-ray photoelectron spectroscopy of aqueous solutions

2016 ◽  
Vol 144 (15) ◽  
pp. 154704 ◽  
Author(s):  
Giorgia Olivieri ◽  
Krista M. Parry ◽  
Cedric J. Powell ◽  
Douglas J. Tobias ◽  
Matthew A. Brown
Keyword(s):  
Molecular Dynamics ◽  
Aqueous Solutions ◽  
Molecular Dynamics Simulations ◽  
Photoelectron Spectroscopy ◽  
Quantitative Interpretation ◽  
X Ray ◽  
Dynamics Simulations

scholarly journals Succinic acid in aqueous solution: connecting microscopic surface composition and macroscopic surface tension

2014 ◽  
Vol 16 (39) ◽  
pp. 21486-21495 ◽  
Author(s):  
Josephina Werner ◽  
Jan Julin ◽  
Maryam Dalirian ◽  
Nønne L. Prisle ◽  
Gunnar Öhrwall ◽  
...  
Keyword(s):  
Aqueous Solution ◽  
Surface Tension ◽  
Succinic Acid ◽  
Photoelectron Spectroscopy ◽  
Surface Composition ◽  
Md Simulations ◽  
Vapor Interface ◽  
X Ray ◽  
Ph Values ◽  
Microscopic Surface

The water–vapor interface of aqueous solutions of succinic acid, where pH values and bulk concentrations were varied, has been studied using surface sensitive X-ray photoelectron spectroscopy (XPS) and molecular dynamics (MD) simulations.

scholarly journals Following excited-state chemical shifts in molecular ultrafast x-ray photoelectron spectroscopy

2022 ◽  
Vol 13 (1) ◽  
Author(s):  
D. Mayer ◽  
F. Lever ◽  
D. Picconi ◽  
J. Metje ◽  
S. Alisauskas ◽  
...  
Keyword(s):  
Excited State ◽  
Chemical Shift ◽  
Photoelectron Spectroscopy ◽  
Chemical Shifts ◽  
Excited Molecule ◽  
Charge Motion ◽  
Core Electron ◽  
Xps Spectra ◽  
X Ray ◽  
State Chemical

AbstractThe conversion of photon energy into other energetic forms in molecules is accompanied by charge moving on ultrafast timescales. We directly observe the charge motion at a specific site in an electronically excited molecule using time-resolved x-ray photoelectron spectroscopy (TR-XPS). We extend the concept of static chemical shift from conventional XPS by the excited-state chemical shift (ESCS), which is connected to the charge in the framework of a potential model. This allows us to invert TR-XPS spectra to the dynamic charge at a specific atom. We demonstrate the power of TR-XPS by using sulphur 2p-core-electron-emission probing to study the UV-excited dynamics of 2-thiouracil. The method allows us to discover that a major part of the population relaxes to the molecular ground state within 220–250 fs. In addition, a 250-fs oscillation, visible in the kinetic energy of the TR-XPS, reveals a coherent exchange of population among electronic states.

X-ray photoelectron spectroscopy characterization of barium titanate ceramics prepared by the citric route. Residual carbon study

1997 ◽  
Vol 12 (9) ◽  
pp. 2388-2392 ◽  
Author(s):  
C. Miot ◽  
E. Husson ◽  
C. Proust ◽  
R. Erre ◽  
J. P. Coutures
Keyword(s):  
Barium Titanate ◽  
Single Crystals ◽  
Photoelectron Spectroscopy ◽  
Residual Carbon ◽  
Ion Etching ◽  
Xps Spectra ◽  
X Ray ◽  
Titanate Ceramics

Powder and ceramics of barium titanate prepared by the citric process were studied by x-ray photoelectron spectroscopy (XPS). Spectra of C1s, O1s, Ti2p, Ba3d, and Ba4d levels are analyzed in powder and ceramics immediately after the sintering step and after several months of exposure in the air. Ar-ion etching allowed one to characterize the material intrinsic carbon. The results are discussed in comparison with works previously published on oxide single crystals.

scholarly journals Bacterial Compatibility/Toxicity of Biogenic Silica (b-SiO2) Nanoparticles Synthesized from Biomass Rice Husk Ash

Nanomaterials ◽  
2019 ◽  
Vol 9 (10) ◽  
pp. 1440 ◽  
Author(s):  
Sanjeev K. Sharma ◽  
Ashish R. Sharma ◽  
Sudheer D. V. N. Pamidimarri ◽  
Jyotshana Gaur ◽  
Beer Pal Singh ◽  
...  
Keyword(s):  
Rice Husk ◽  
Photoelectron Spectroscopy ◽  
Biogenic Silica ◽  
Rice Husk Ash ◽  
Sio2 Nanoparticles ◽  
High Porosity ◽  
Xps Spectra ◽  
X Ray ◽  
Xrd Patterns ◽  
Sio2 Nanopowder

Biogenic silica (b-SiO2) nanopowders from rice husk ash (RHA) were prepared by chemical method and their bacterial compatibility/toxicity was analyzed. The X-ray diffractometry (XRD) patterns of the b-SiO2 nanopowders indicated an amorphous feature due to the absence of any sharp peaks. Micrographs of the b-SiO2 revealed that sticky RHA synthesized SiO2 nanopowder (S1) had clustered spherical nanoparticles (70 nm diameter), while b-SiO2 nanopowder synthesized from red RHA (S2) and b-SiO2 nanopowder synthesized from brown RHA (S3) were purely spherical (20 nm and 10 nm diameter, respectively). Compared to the S1 (11.36 m2g−1) and S2 (234.93 m2g−1) nanopowders, the S3 nanopowders showed the highest surface area (280.16 m2g−1) due to the small particle size and high porosity. The core level of the X-ray photoelectron spectroscopy (XPS) spectra showed that Si was constituted by two components, Si 2p (102.2 eV) and Si 2s (153.8 eV), while Oxygen 1s was observed at 531.8 eV, confirming the formation of SiO2. The anti-bacterial activity of the b-SiO2 nanopowders was investigated using both gram-positive (Escherichia coli) and gram-negative (Staphylococcus aureus) microorganisms. Compared to S2 and S3 silica nanopowders, S1 demonstrated enhanced antibacterial activity. This study signifies the medical, biomedical, clinical, and biological importance and application of RHA-mediated synthesized b-SiO2.

scholarly journals Molecular Dynamics Modellization and Simulation of Water Diffusion through Plant Cutin

1999 ◽  
Vol 54 (11) ◽  
pp. 896-902 ◽  
Author(s):  
Antonio Matas ◽  
Antonio Heredia
Keyword(s):  
Experimental Data ◽  
Molecular Dynamics ◽  
Structural Information ◽  
Md Simulations ◽  
Water Molecules ◽  
Plant Cuticle ◽  
X Ray Diffraction ◽  
Cross Link ◽  
X Ray ◽  
Good Agreement

Abstract A theoretical molecular modelling study has been conducted for cutin, the biopolyester that forms the main structural component of the plant cuticle. Molecular dynamics (MD) simulations, extended over several ten picoseconds, suggests that cutin is a moderately flexible netting with motional constraints mainly located at the cross-link sites of functional ester groups. This study also gives structural information essentially in accordance with previously reported experimental data, obtained from X -ray diffraction and nuclear magnetic resonance experiments. MD calculations were also performed to simulate the diffusion of water mole­cules through the cutin biopolymer. The theoretical analysis gives evidence that water perme­ation proceedes by a “hopping mechanism”. Coefficients for the diffusion of the water molecules in cutin were obtained from their mean-square displacements yielding values in good agreement with experimental data.

Sign in / Sign up

Export Citation Format

Share Document