Influence of mixing energy on the solid-state behavior and clay fraction threshold of PA12/C30B® nanocomposites

2019 ◽  
Vol 39 (6) ◽  
pp. 565-572
Author(s):  
Nourredine Aït Hocine ◽  
Pascal Médéric ◽  
Hanaya Hassan
Keyword(s):  
Solid State ◽  
Mechanical Energy ◽  
Three Dimensional ◽  
Clay Fraction ◽  
Critical Value ◽  
Processing Conditions ◽  
State Behavior ◽  
Mixing Energy ◽  
End Use ◽  
First Time

Abstract This study focuses on the influence of mixing energy on the solid-state behavior and clay fraction threshold of nanocomposites. Thus, three polyamide12/clay (PA12/C30B®) nanocomposites exhibiting different nanostructures were prepared from three sets of processing conditions. Then, thermal and dynamical viscoelastic properties of these nanocomposites were analyzed, in relationship with the material nanostructure and processing conditions. For the first time, the solid-state properties of the nanocomposites revealed the existence of a critical specific mixing mechanical energy. Below this critical value, an increase of mechanical energy refines the structure, improving some end-use properties of the nanocomposite. Above this value, a high mixing energy supply is necessary in order to significantly modify the structure. They also highlighted that the clay fraction threshold, which is commonly attributed to the formation of a three-dimensional percolated network, decreases with increasing specific mixing energy, less significantly when this energy is superior to its critical value.

Unprecedented three-dimensional hydrogen-bonded hex topological chiral lanthanide–organic frameworks built from an achiral ligand

2018 ◽  
Vol 74 (11) ◽  
pp. 1403-1412 ◽  
Author(s):  
Tao Qin ◽  
Zhe Feng ◽  
Jie Yang ◽  
Xuan Shen ◽  
Dunru Zhu
Keyword(s):  
Solid State ◽  
Three Dimensional ◽  
Water Molecules ◽  
Space Group ◽  
X Ray Crystallography ◽  
Circularly Polarized Luminescence ◽  
Metal Organic ◽  
First Time ◽  
Green Photoluminescence ◽  
Hydrogen Bonded

The design and preparation of chiral metal–organic frameworks (CMOFs) from achiral ligands are a big challenge. Using 3-nitro-4-(pyridin-4-yl)benzoic acid (HL) as a new linker, a total of eight chiral lanthanide–organic frameworks (LOFs), namely poly[diaquatris[μ2-3-nitro-4-(pyridin-4-yl)benzoato-κ2 O:O′]lanthanide(III)], L- and D-[Ln(C12H7N2O4)3(H2O)2] n [(1), Ln = Eu; (2), Ln = Gd; (3), Ln = Dy; (4), Ln = Tb], were hydrothermally synthesized without chiral reagents and determined by X-ray crystallography. Crystal structure analyses show that L-(1)–(4) crystallize in the hexagonal P65 space group and are isomorphous and isostructural, while the enantiomers D-(1)–(4) crystallize in the hexagonal P61 space group. All LnIII ions are octacoordinated by six carboxyl O atoms of six 3-nitro-4-(pyridin-4-yl)benzoate ligands and two water molecules in a dodecahedral geometry. A one-dimensional neutral helical [Ln2(CO2)3] n chain is observed in (1)–(4) as a chiral origin. These helical chains are further interconnected via directional hydrogen-bonding interactions between pyridyl groups and water molecules to construct a three-dimensional (3D) homochiral network with hex topology. The present CMOF structure is the first chiral 3D hydrogen-bonded hex-net and shows good water stability. Solid-state circular dichroism (CD) signals revealed that (1)–(4) crystallized through spontaneous resolution. Furthermore, (1) and (4) display a strong red and green photoluminescence at room temperature, respectively, but their intensities reduce to almost half at 200 °C. Notably, upon excitation under visible light (463 nm), a circularly polarized luminescence (CPL) of (1) in the solid state is observed for the first time, with a g lum value of 2.61 × 10−2.

Tire Modeling by Finite Elements

1992 ◽  
Vol 20 (1) ◽  
pp. 33-56 ◽  
Author(s):  
L. O. Faria ◽  
J. T. Oden ◽  
B. Yavari ◽  
W. W. Tworzydlo ◽  
J. M. Bass ◽  
...  
Keyword(s):  
Three Dimensional ◽  
Rolling Contact ◽  
Test Problems ◽  
State Behavior ◽  
Normal Contact ◽  
New Developments ◽  
Applied Torque ◽  
Dimensional Finite Element ◽  
Tire Modeling ◽  
Three Dimensional Finite Element

Abstract Recent advances in the development of a general three-dimensional finite element methodology for modeling large deformation steady state behavior of tire structures is presented. The new developments outlined here include the extension of the material modeling capabilities to include viscoelastic materials and a generalization of the formulation of the rolling contact problem to include special nonlinear constraints. These constraints include normal contact load, applied torque, and constant pressure-volume. Several new test problems and examples of tire analysis are presented.

A Free Energy Perturbation Approach to Estimate the Intrinsic Solubilities of Drug-like Small Molecules

2019 ◽  
Author(s):  
Sayan Mondal ◽  
Gary Tresadern ◽  
Jeremy Greenwood ◽  
Byungchan Kim ◽  
Joe Kaus ◽  
...  
Keyword(s):  
Solid State ◽  
Small Molecules ◽  
Three Dimensional ◽  
Aqueous Solubility ◽  
Computational Approach ◽  
Free Energy Perturbation ◽  
Perturbation Approach ◽  
Energy Perturbation ◽  
State Form ◽  
Good Agreement

<p>Optimizing the solubility of small molecules is important in a wide variety of contexts, including in drug discovery where the optimization of aqueous solubility is often crucial to achieve oral bioavailability. In such a context, solubility optimization cannot be successfully pursued by indiscriminate increases in polarity, which would likely reduce permeability and potency. Moreover, increasing polarity may not even improve solubility itself in many cases, if it stabilizes the solid-state form. Here we present a novel physics-based approach to predict the solubility of small molecules, that takes into account three-dimensional solid-state characteristics in addition to polarity. The calculated solubilities are in good agreement with experimental solubilities taken both from the literature as well as from several active pharmaceutical discovery projects. This computational approach enables strategies to optimize solubility by disrupting the three-dimensional solid-state packing of novel chemical matter, illustrated here for an active medicinal chemistry campaign.</p>

scholarly journals Cobalt-based magnetic Weyl semimetals with high-thermodynamic stabilities

2021 ◽  
Vol 7 (1) ◽  
Author(s):  
Wei Luo ◽  
Yuma Nakamura ◽  
Jinseon Park ◽  
Mina Yoon
Keyword(s):  
Tight Binding ◽  
Three Dimensional ◽  
Interlayer Coupling ◽  
First Principles Calculation ◽  
Optimization Approach ◽  
Binding Model ◽  
Nodal Lines ◽  
Weyl Semimetal ◽  
Topological Quantum ◽  
First Time

AbstractRecent experiments identified Co3Sn2S2 as the first magnetic Weyl semimetal (MWSM). Using first-principles calculation with a global optimization approach, we explore the structural stabilities and topological electronic properties of cobalt (Co)-based shandite and alloys, Co3MM’X2 (M/M’ = Ge, Sn, Pb, X = S, Se, Te), and identify stable structures with different Weyl phases. Using a tight-binding model, for the first time, we reveal that the physical origin of the nodal lines of a Co-based shandite structure is the interlayer coupling between Co atoms in different Kagome layers, while the number of Weyl points and their types are mainly governed by the interaction between Co and the metal atoms, Sn, Ge, and Pb. The Co3SnPbS2 alloy exhibits two distinguished topological phases, depending on the relative positions of the Sn and Pb atoms: a three-dimensional quantum anomalous Hall metal, and a MWSM phase with anomalous Hall conductivity (~1290 Ω−1 cm−1) that is larger than that of Co2Sn2S2. Our work reveals the physical mechanism of the origination of Weyl fermions in Co-based shandite structures and proposes topological quantum states with high thermal stability.

scholarly journals Shell-crossing in a ΛCDM Universe

2020 ◽  
Vol 501 (1) ◽  
pp. L71-L75
Author(s):  
Cornelius Rampf ◽  
Oliver Hahn
Keyword(s):  
Dark Matter ◽  
Perturbation Theory ◽  
Large Scale ◽  
Cold Dark Matter ◽  
Three Dimensional ◽  
Random Initial Data ◽  
Recursion Relations ◽  
Indispensable Tool ◽  
First Time ◽  
Very High

ABSTRACT Perturbation theory is an indispensable tool for studying the cosmic large-scale structure, and establishing its limits is therefore of utmost importance. One crucial limitation of perturbation theory is shell-crossing, which is the instance when cold-dark-matter trajectories intersect for the first time. We investigate Lagrangian perturbation theory (LPT) at very high orders in the vicinity of the first shell-crossing for random initial data in a realistic three-dimensional Universe. For this, we have numerically implemented the all-order recursion relations for the matter trajectories, from which the convergence of the LPT series at shell-crossing is established. Convergence studies performed at large orders reveal the nature of the convergence-limiting singularities. These singularities are not the well-known density singularities at shell-crossing but occur at later times when LPT already ceased to provide physically meaningful results.

scholarly journals Imaging the Human Thyroid Using Three-Dimensional Diffuse Optical Tomography: A Preliminary Study

2021 ◽  
Vol 11 (4) ◽  
pp. 1670
Author(s):  
Tetsuya Mimura ◽  
Shinpei Okawa ◽  
Hiroshi Kawaguchi ◽  
Yukari Tanikawa ◽  
Yoko Hoshi
Keyword(s):  
Optical Tomography ◽  
Tumor Hypoxia ◽  
Three Dimensional ◽  
Diffuse Optical Tomography ◽  
Element Model ◽  
Needle Aspiration ◽  
Human Thyroid ◽  
Tissue Oxygen Saturation ◽  
Preliminary Study ◽  
First Time

Thyroid cancer is usually diagnosed by ultrasound imaging and fine-needle aspiration biopsy. However, diagnosis of follicular thyroid carcinomas (FTC) is difficult because FTC lacks nuclear atypia and a consensus on histological interpretation. Diffuse optical tomography (DOT) offers the potential to diagnose FTC because it can measure tumor hypoxia, while image reconstruction of the thyroid is still challenging mainly due to the complex anatomical features of the neck. In this study, we attempted to solve this issue by creating a finite element model of the human neck excluding the trachea (a void region). By reconstruction of the absorption coefficients at three wavelengths, 3D tissue oxygen saturation maps of the human thyroid are obtained for the first time by DOT.

scholarly journals The on-axis magnetic well and Mercier's criterion for arbitrary stellarator geometries

2021 ◽  
Vol 87 (2) ◽  
Author(s):  
P. Kim ◽  
R. Jorge ◽  
W. Dorland
Keyword(s):  
Magnetic Field ◽  
Original Work ◽  
Three Dimensional ◽  
Radial Distance ◽  
Analytical Form ◽  
One Dimensional ◽  
Modern Notation ◽  
Magnetic Well ◽  
First Time ◽  
Dimensional Integral

A simplified analytical form of the on-axis magnetic well and Mercier's criterion for interchange instabilities for arbitrary three-dimensional magnetic field geometries is derived. For this purpose, a near-axis expansion based on a direct coordinate approach is used by expressing the toroidal magnetic flux in terms of powers of the radial distance to the magnetic axis. For the first time, the magnetic well and Mercier's criterion are then written as a one-dimensional integral with respect to the axis arclength. When compared with the original work of Mercier, the derivation here is presented using modern notation and in a more streamlined manner that highlights essential steps. Finally, these expressions are verified numerically using several quasisymmetric and non-quasisymmetric stellarator configurations including Wendelstein 7-X.

scholarly journals Towards an Improved Model of the Galaxy

1998 ◽  
Vol 11 (1) ◽  
pp. 570-570
Author(s):  
Johan Holmberg ◽  
Lennart Lindegren ◽  
Chris Flynn
Keyword(s):  
Three Dimensional ◽  
Direct Determination ◽  
Galactic Structure ◽  
Open Clusters ◽  
Selection Effects ◽  
Observational Errors ◽  
Red Giant ◽  
Improved Model ◽  
First Time ◽  
Hr Diagram

We use the Hipparcos survey to derive an improved model of the local galactic structure. The availability of parallaxes for all the stars permits direct determination of stellar distributions, eliminating the basic indeterminacy of classical methods based on star counts. Hipparcos gives for the first time a truly three-dimensional view of the solar vicinity, and a complete, homogeneous and highly accurate set of magnitudes and colours. This means that new techniques can be applied in the treatment of the data which place strong constraints on a model that tries to describe the local Galactic structure. Here we investigate how well a static model of low complexitycan describe the Hipparcos observations. The interpretation of the Hipparcos data is complicated by various observational errors and selection effects that are hard to treat correctly. We do not try to correct the data, but instead use a model and subject this model to the same observational errors and selection effects. A model catalogue is created that can be compared with the observed catalogue directly in the observational domain, thereby eliminating the effects from various biases. Many features in the HR diagram are for the first time seen in field stars thanks to Hipparcos, such as the slanted red giant clump, previously seen in rich old open clusters such as Berkeley 18. This and other features ofthe observed HR diagram are well reproduced by the model thanks to the rather detailed modelling of the joint Mv/B — V distribution. Actually, separate distributions were derived for the three different components, disk, thick disk and halo, using the kinematic characteristics of the components to discriminate between them.

Bis(1-phenyl-1-propyne) complexes of tungsten(II): crystal structures of [WI2(CO)(NCR)(η2-MeC2Ph)2] (R = Me, Et, or Ph)

2001 ◽  
Vol 79 (3) ◽  
pp. 263-271
Author(s):  
Paul K Baker ◽  
Michael GB Drew ◽  
Deborah S Evans
Keyword(s):  
Carbon Monoxide ◽  
Solid State ◽  
Crystal Structures ◽  
Octahedral Geometry ◽  
X Ray ◽  
X Ray Crystallography ◽  
Alkyne Complexes ◽  
First Time

Reaction of [WI2(CO)3(NCMe)2] with two equivalents of 1-phenyl-1-propyne (MeC2Ph) in CH2Cl2, and in the absence of light, gave the bis(1-phenyl-1-propyne) complex [WI2(CO)(NCMe)(η2-MeC2Ph)2] (1) in 77% yield. Treatment of equimolar quantities of 1 and NCR (R = Et, i-Pr, t-Bu, Ph) in CH2Cl2 afforded the nitrile-exchanged products, [WI2(CO)(NCR)(η2-MeC2Ph)2] (2-5) (R = Et (2), i-Pr (3), t-Bu (4), Ph (5)). Complexes 1, 2, and 5 were structurally characterized by X-ray crystallography. All three structures have the same pseudo-octahedral geometry, with the equatorial sites being occupied by cis and parallel alkyne groups, which are trans to the cis-iodo groups. The trans carbon monoxide and acetonitrile ligands occupy the axial sites. In structures 1 and 2, the methyl and phenyl substituents of the 1-phenyl-1-propyne ligands are cis to each other, whereas for the bulkier NCPh complex (5), the methyl and phenyl groups are trans to one another. This is the first time that this arrangement has been observed in the solid state in bis(alkyne) complexes of this type.Key words: bis(1-phenyl-1-propyne), carbonyl, nitrile, diiodo, tungsten(II), crystal structures.

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