scholarly journals One-Dimensional Organic–Inorganic Material (C6H9N2)2BiCl5: From Synthesis to Structural, Spectroscopic, and Electronic Characterizations

2021 ◽  
Vol 22 (4) ◽  
pp. 2030
Author(s):  
Hela Ferjani ◽  
Hammouda Chebbi ◽  
Mohammed Fettouhi
Keyword(s):  
Hydrogen Bonding ◽  
Density Functional ◽  
Crystal Packing ◽  
Diffuse Reflectance Spectrum ◽  
Enrichment Ratio ◽  
One Dimensional ◽  
Organic Part ◽  
Fukui Indices ◽  
The Stability ◽  
The One

The new organic–inorganic compound (C6H9N2)2BiCl5 (I) has been grown by the solvent evaporation method. The one-dimensional (1D) structure of the allylimidazolium chlorobismuthate (I) has been determined by single crystal X-ray diffraction. It crystallizes in the centrosymmetric space group C2/c and consists of 1-allylimidazolium cations and (1D) chains of the anion BiCl52−, built up of corner-sharing [BiCl63−] octahedra which are interconnected by means of hydrogen bonding contacts N/C–H⋯Cl. The intermolecular interactions were quantified using Hirshfeld surface analysis and the enrichment ratio established that the most important role in the stability of the crystal structure was provided by hydrogen bonding and H···H interactions. The highest value of E was calculated for the contact N⋯C (6.87) followed by C⋯C (2.85) and Bi⋯Cl (2.43). These contacts were favored and made the main contribution to the crystal packing. The vibrational modes were identified and assigned by infrared and Raman spectroscopy. The optical band gap (Eg = 3.26 eV) was calculated from the diffuse reflectance spectrum and showed that we can consider the material as a semiconductor. The density functional theory (DFT) has been used to determine the calculated gap, which was about 3.73 eV, and to explain the electronic structure of the title compound, its optical properties, and the stability of the organic part by the calculation of HOMO and LUMO energy and the Fukui indices.

scholarly journals Crystal structure ofcatena-poly[[[aquabis(dimethylformamide-κO)magnesium(II)]-μ3-(2,2′-bipyridine-5,5′-dicarboxylato-κ5O2:O2′:N,N′:O5)-[dichloridoplatinum(II)]] dimethylformamide monosolvate]

2017 ◽  
Vol 73 (7) ◽  
pp. 971-974
Author(s):  
Fredrik Lundvall ◽  
Mats Tilset
Keyword(s):  
Hydrogen Bonding ◽  
Crystal Packing ◽  
Van Der Waals Interactions ◽  
One Dimensional ◽  
Hydrogen Bonding Interactions ◽  
Carboxylate Groups ◽  
Square Planar ◽  
Solvent Molecules ◽  
The One ◽  
Cl Atoms

The title compound, {[MgPtCl2(C12H6N2O4)(C3H7NO)2(H2O)]·C3H7NO}n, is a one-dimensional coordination polymer. The structure consists of Pt-functionalized bipyridine ligands connected by MgIIcations, as well as coordinating and non-coordinating solvent molecules. The PtIIcation is coordinated by the two N atoms of the bipyridine moiety and two Cl atoms in a square-planar fashion. This coordination induces an in-plane bend along the bipyridine backbone of approximately 10° from the linear ideal of a conjugated π-system. Likewise, the coordination to the MgIIcation induces a significant bowing of the plane of the bipyridine of about 12°, giving it a distinct curved appearance. The carboxylate groups of the bipyridine ligand exhibit moderate rotations relative to their parent pyridine rings. The MgIIcation has a fairly regular octahedral coordination polyhedron, in which three vertices are occupied by O atoms from the carboxylate groups of three different bipyridine ligands. The remaining three vertices are occupied by the O atoms of two dimethylformamide (DMF) molecules and one water molecule. The one-dimensional chains are oriented in the [01-1] direction, and non-coordinating DMF molecules can be found in the space between the chains. The shortest intermolecular O...H contacts are 2.844 (4) and 2.659 (4) Å, suggesting moderate hydrogen-bonding interactions. In addition, there is a short intermolecular Pt...Pt contact of 3.491 (1) Å, indicating a Pt stacking interaction. Some structure-directing contribution from the hydrogen bonding and Pt...Pt interaction is probable. However, the crystal packing seems to be directed primarily by van der Waals interactions.

Structure, Stability and Water Adsorption on Ultra-Thin TiO2 Supported on TiN

2019 ◽  
Author(s):  
Jose Julio Gutierrez Moreno ◽  
Marco Fronzi ◽  
Pierre Lovera ◽  
alan O'Riordan ◽  
Mike J Ford ◽  
...  
Keyword(s):  
Density Functional ◽  
Water Adsorption ◽  
Chemical Potential ◽  
Energy Gap ◽  
Molecular Water ◽  
Structure Stability ◽  
Ambient Conditions ◽  
Rutile Structure ◽  
The Stability ◽  
The One

<p></p><p>Interfacial metal-oxide systems with ultrathin oxide layers are of high interest for their use in catalysis. In this study, we present a density functional theory (DFT) investigation of the structure of ultrathin rutile layers (one and two TiO<sub>2</sub> layers) supported on TiN and the stability of water on these interfacial structures. The rutile layers are stabilized on the TiN surface through the formation of interfacial Ti–O bonds. Charge transfer from the TiN substrate leads to the formation of reduced Ti<sup>3+</sup> cations in TiO<sub>2.</sub> The structure of the one-layer oxide slab is strongly distorted at the interface, while the thicker TiO<sub>2</sub> layer preserves the rutile structure. The energy cost for the formation of a single O vacancy in the one-layer oxide slab is only 0.5 eV with respect to the ideal interface. For the two-layer oxide slab, the introduction of several vacancies in an already non-stoichiometric system becomes progressively more favourable, which indicates the stability of the highly non-stoichiometric interfaces. Isolated water molecules dissociate when adsorbed at the TiO<sub>2</sub> layers. At higher coverages the preference is for molecular water adsorption. Our ab initio thermodynamics calculations show the fully water covered stoichiometric models as the most stable structure at typical ambient conditions. Interfacial models with multiple vacancies are most stable at low (reducing) oxygen chemical potential values. A water monolayer adsorbs dissociatively on the highly distorted 2-layer TiO<sub>1.75</sub>-TiN interface, where the Ti<sup>3+</sup> states lying above the top of the valence band contribute to a significant reduction of the energy gap compared to the stoichiometric TiO<sub>2</sub>-TiN model. Our results provide a guide for the design of novel interfacial systems containing ultrathin TiO<sub>2</sub> with potential application as photocatalytic water splitting devices.</p><p></p>

scholarly journals Stability of a one-dimensional morphoelastic model for post-burn contraction

2021 ◽  
Vol 83 (3) ◽  
Author(s):  
Ginger Egberts ◽  
Fred Vermolen ◽  
Paul van Zuijlen
Keyword(s):  
Wound Healing ◽  
Residual Stresses ◽  
Truncation Error ◽  
Signaling Molecules ◽  
Discrete Problem ◽  
One Dimensional ◽  
Stability Constraint ◽  
Biological Interpretation ◽  
The Stability ◽  
The One

AbstractTo deal with permanent deformations and residual stresses, we consider a morphoelastic model for the scar formation as the result of wound healing after a skin trauma. Next to the mechanical components such as strain and displacements, the model accounts for biological constituents such as the concentration of signaling molecules, the cellular densities of fibroblasts and myofibroblasts, and the density of collagen. Here we present stability constraints for the one-dimensional counterpart of this morphoelastic model, for both the continuous and (semi-) discrete problem. We show that the truncation error between these eigenvalues associated with the continuous and semi-discrete problem is of order $${{\mathcal {O}}}(h^2)$$ O ( h 2 ) . Next we perform numerical validation to these constraints and provide a biological interpretation of the (in)stability. For the mechanical part of the model, the results show the components reach equilibria in a (non) monotonic way, depending on the value of the viscosity. The results show that the parameters of the chemical part of the model need to meet the stability constraint, depending on the decay rate of the signaling molecules, to avoid unrealistic results.

A TWELFTH-ORDER FOUR-STEP FORMULA FOR THE NUMERICAL INTEGRATION OF THE ONE-DIMENSIONAL SCHRÖDINGER EQUATION

2003 ◽  
Vol 14 (08) ◽  
pp. 1087-1105 ◽  
Author(s):  
ZHONGCHENG WANG ◽  
YONGMING DAI
Keyword(s):  
Schrödinger Equation ◽  
Numerical Integration ◽  
Schrodinger Equation ◽  
Numerical Test ◽  
New Method ◽  
Step Method ◽  
One Dimensional ◽  
The Stability ◽  
The One ◽  
Order Four

A new twelfth-order four-step formula containing fourth derivatives for the numerical integration of the one-dimensional Schrödinger equation has been developed. It was found that by adding multi-derivative terms, the stability of a linear multi-step method can be improved and the interval of periodicity of this new method is larger than that of the Numerov's method. The numerical test shows that the new method is superior to the previous lower orders in both accuracy and efficiency and it is specially applied to the problem when an increasing accuracy is requested.

Stability of Viscoelastic Channel Flow

2007 ◽  
Author(s):  
Nariman Ashrafi
Keyword(s):  
Reynolds Number ◽  
Viscosity Ratio ◽  
Weissenberg Number ◽  
Base Flow ◽  
Galerkin Projection ◽  
Large Reynolds Number ◽  
One Dimensional ◽  
Stress Effects ◽  
The Stability ◽  
The One

The nonlinear stability and bifurcation of the one-dimensional channel (Poiseuille) flow is examined for a Johnson-Segalman fluid. The velocity and stress are represented by orthonormal functions in the transverse direction to the flow. The flow field is obtained from the conservation and constitutive equations using the Galerkin projection method. Both inertia and normal stress effects are included. The stability picture is dramatically influenced by the viscosity ratio. The range of shear rate or Weissenberg number for which the base flow is unstable increases from zero as the fluid deviates from the Newtonian limit as decreases. Typically, two turning points are observed near the critical Weissenberg numbers. The transient response is heavily influenced by the level of inertia. It is found that the flow responds oscillatorily. When the Reynolds number is small, and monotonically at large Reynolds number when elastic effects are dominated by inertia.

The problem of determining the one-dimensional kernel of viscoelasticity equation with a source of explosive type

2020 ◽  
Vol 28 (1) ◽  
pp. 43-52
Author(s):  
Durdimurod Kalandarovich Durdiev ◽  
Zhanna Dmitrievna Totieva
Keyword(s):  
Inverse Problem ◽  
Hyperbolic Equations ◽  
Stability Estimate ◽  
Continuous Functions ◽  
System Of Integral Equations ◽  
One Dimensional ◽  
Weighted Norms ◽  
The Stability ◽  
The One ◽  
Global Unique Solvability

AbstractThe integro-differential system of viscoelasticity equations with a source of explosive type is considered. It is assumed that the coefficients of the equations depend only on one spatial variable. The problem of determining the kernel included in the integral terms of the equations is studied. The solution of the problem is reduced to one inverse problem for scalar hyperbolic equations. This inverse problem is replaced by an equivalent system of integral equations for unknown functions. The principle of constricted mapping in the space of continuous functions with weighted norms to the latter is applied. The theorem of global unique solvability is proved and the stability estimate of solution to the inverse problem is obtained.

scholarly journals The development of biofilm architecture

2016 ◽  
Vol 472 (2188) ◽  
pp. 20150798 ◽  
Author(s):  
A. C. Fowler ◽  
T. M. Kyrke-Smith ◽  
H. F. Winstanley
Keyword(s):  
Bacterial Biofilm ◽  
Governing Equations ◽  
Biofilm Growth ◽  
One Dimensional ◽  
Direct Numerical Solution ◽  
The Common ◽  
Common Observation ◽  
The Stability ◽  
The One ◽  
A Free Boundary Problem

We extend the one-dimensional polymer solution theory of bacterial biofilm growth described by Winstanley et al . (2011 Proc. R. Soc. A 467 , 1449–1467 ( doi:10.1098/rspa.2010.0327 )) to deal with the problem of the growth of a patch of biofilm in more than one lateral dimension. The extension is non-trivial, as it requires consideration of the rheology of the polymer phase. We use a novel asymptotic technique to reduce the model to a free-boundary problem governed by the equations of Stokes flow with non-standard boundary conditions. We then consider the stability of laterally uniform biofilm growth, and show that the model predicts spatial instability; this is confirmed by a direct numerical solution of the governing equations. The instability results in cusp formation at the biofilm surface and provides an explanation for the common observation of patterned biofilm architectures.

Stable Stationary Solitons of the One-Dimensional Modified Complex Ginzburg-Landau Equation

2007 ◽  
Vol 62 (7-8) ◽  
pp. 368-372
Author(s):  
Woo-Pyo Hong
Keyword(s):  
Landau Equation ◽  
Model Parameters ◽  
Ginzburg Landau ◽  
One Dimensional ◽  
Paraxial Ray Approximation ◽  
New Family ◽  
Ginzburg Landau Equation ◽  
The Stability ◽  
The One ◽  
Paraxial Ray

We report on the existence of a new family of stable stationary solitons of the one-dimensional modified complex Ginzburg-Landau equation. By applying the paraxial ray approximation, we obtain the relation between the width and the peak amplitude of the stationary soliton in terms of the model parameters. We verify the analytical results by direct numerical simulations and show the stability of the stationary solitons.

scholarly journals Chaos and complexity in a simple model of production dynamics

2000 ◽  
Vol 5 (3) ◽  
pp. 179-187 ◽  
Author(s):  
I. Katzorke ◽  
A. Pikovsky
Keyword(s):  
Simple Model ◽  
Dynamical Behavior ◽  
Production Costs ◽  
Order Flow ◽  
One Dimensional ◽  
Dynamical Behaviors ◽  
The Stability ◽  
The One ◽  
Production Dynamics ◽  
Complex Dynamical Behavior

We consider complex dynamical behavior in a simple model of production dynamics, based on the Wiendahl’s funnel approach. In the case of continuous order flow a model of three parallel funnels reduces to the one-dimensional Bernoulli-type map, and demonstrates strong chaotic properties. The optimization of production costs is possible with the OGY method of chaos control. The dynamics changes drastically in the case of discrete order flow. We discuss different dynamical behaviors, the complexity and the stability of this discrete system.

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