In Situ EXAFS-Derived Mechanism of Highly Reversible Tin Phosphide/Graphite Composite Anode for Li-Ion Batteries
Abstract not provided
Ding, Yujia↗
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Computational study of the effect of core–skin structure on the mechanical properties of carbon nanofibers
The effect of the core–skin structure on the mechanical properties of carbon nanofibers is investigated in large-scale molecular dynamics simulations of tensile deformation of carbon nanofibers with the core–skin and homogeneous structures. Contrary to an established notion of the deleterious effect of the skin layer on the strength of carbon fibers, the presence of a high-quality skin layer is found to increase both the Young’s modulus and tensile strength of the nanofiber. A detailed analysis of the fracture process indicates that the nanofiber strengthening is related to the ability of skin layer to suppress crack nucleation at the core–skin interface. Furthermore, the computational predictions suggest that the design of new approaches to carbon fiber manufacturing and processing leading to the generation of a high-quality skin layer while avoiding the introduction of structural defects at the core–skin interface may yield a significant enhancement of the mechanical properties of carbon fibers.
36 MATERIALS SCIENCE↗
Calcium silicate hydrate colloid at different humidities: Microstructure, deformation mechanism, and mechanical properties
Calcium silicate hydrate (C-S-H) is the main hydration product of Portland cement, while fundamental questions persist regarding its colloidal structure and water content. In this work, we developed a full atomistic C-S-H colloid model and investigated the physical and mechanical properties at different gel water concentrations. Water confined in nanometer gel pores degrades the mechanical properties of C-S-H because of its hydrolysis effect. A “ductile to brittle” transition was observed in the C-S-H colloid model with increasing gel water contents, evolving from transgranular failure to intergranular fracture. The gel water confined in nanometer-sized pores displays glassy characteristics, and it acts as a lubricant and facilitates structure distortions during the deformation. We elucidated the topology effect of the hydrogen bond network on the evolution of the viscoelasticity of C-S-H at different humidities. In conclusion, this work sheds light on the role of water in C-S-H colloids from nanostructure perspectives.
36 MATERIALS SCIENCE↗
Mechanical properties, failure mechanisms, and scaling laws of bicontinuous nanoporous metallic glasses
Molecular dynamics simulations are employed to study the mechanical properties of nanoporous Cu x Zr 1-x metallic glasses (MGs) with five different compositions, x = 0.28, 0.36, 0.50, 0.64, and 0.72, and porosity in the range 0.1 < Φ < 0.7. Results from tensile loading simulations indicate a strong dependence of Young's modulus, E, and Ultimate Tensile Strength (UTS) on porosity and composition. By increasing the porosity from Φ = 0.1 to Φ = 0.7, the topology of the nanoporous MG shifts from closed cell to open-cell bicontinuous. The change in nanoporous topology enables a brittle-to-ductile transition in deformation and failure mechanisms from a single critical shear band to necking and rupture of ligaments. Genetic Programming (GP) is employed to find scaling laws for E and UTS as a function of porosity and composition. Here, a comparison of the GP-derived scaling laws against existing relationships shows that the GP method is able to uncover expressions that can predict accurately both the values of E and UTS in the whole range of porosity and compositions considered.
36 MATERIALS SCIENCE↗
A combined experimental and computational study of the mechanism of fructose dehydration to 5-hydroxymethylfurfural in dimethylsulfoxide using Amberlyst 70, PO 4 3- /niobic acid, or sulfuric acid catalysts
We report on a combined experimental and theoretical study of the acid catalyzed dehydration of d-fructose in dimethylsulfoxide (DMSO) using; Amberlyst 70, PO 4 3- /niobic acid, and sulfuric acid as catalysts. The reaction has been studied and intermediates characterized using; 13C, 1H, and 17O NMR, and high resolution electrospray ionization mass spectrometry (HR ESI–MS). High level G4MP2 theory calculations are used to understand the thermodynamic landscape for the reaction mechanism in DMSO. We have experimentally identified two key intermediates in the dehydration of fructose to form HMF that were also identified, using theory, as local minima on the potential surface for reaction. A third intermediate, a species capable of undergoing keto–enol tautomerism, was also experimentally detected. However, it was not possible to experimentally distinguish between the keto and the enol forms. These data with different catalysts are consistent with common intermediates along the reaction pathway from fructose to HMF in DMSO. The role of oxygen in producing acidic species in reactions carried out in DMSO in presence of air is also discussed.
59 BASIC BIOLOGICAL SCIENCES↗
Full-scale 3-D finite element modeling of a two-loop pressurized water reactor for heat transfer, thermal–mechanical cyclic stress analysis, and environmental fatigue life estimation
This paper discusses a system-level finite element model of a two-loop pressurized water reactor (PWR). Based on this model, system-level heat transfer analysis and subsequent sequentially coupled thermal-mechanical stress analysis were performed for typical thermal-mechanical fatigue cycles. The in-air fatigue lives of example components, such as the hot and cold legs, were estimated on the basis of stress analysis results, ASME in-air fatigue life estimation criteria, and fatigue design curves. Furthermore, environmental correction factors and associated PWR environment fatigue lives for the hot and cold legs were estimated by using estimated stress and strain histories and the approach described in US-NRC report: NUREG-6909.
Full-scale 3-D finite element model, Pressurized w↗
Catalytic mechanism of a retinoid isomerase essential for vertebrate vision
Abstract not provided
Kiser, Philip D↗
Structure and dynamics of an α-fucosidase reveal a mechanism for highly efficient IgG transfucosylation
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99 GENERAL AND MISCELLANEOUS↗
Microstructures, mechanical behavior and strengthening mechanism of TiSiCN nanocomposite films
Recently, the arguments have existed in the strengthening mechanism and microstructural model of the nanocomposite film due to lack of the convincible experimental evidences. In this investigation, the quarternary TiSiCN nanocomposite films with the different C and Si contents are synthesized by the reactive-magnetron-sputtering technique. The TiSiCN film is characterized as the nanocomposite structure with the TiN nanocrystallites surrounded by the (Si 3 N 4 + C + CN x ) interface phase. When the C/Si content ratio is 2:2, the TiSiCN nanocomposite film is remarkably strengthened with the maximal hardness and elastic modulus of 46.1 GPa and 425 GPa, respectively. Meanwhile, the (Si 3 N 4 + C + CN x ) interfaces exhibit as a crystallized form, which can coordinate the growth misorientations and maintain the coherently epitaxial growth between the TiN nanocrystallites and interfaces. Through the high-resolution transmission electron microscopy (HRTEM) observations, this investigation firstly provides the direct experimental evidence for the crystallized feature of the interfaces when the TiSiCN nanocomposite film is strengthened, suggesting that the strengthening effect of the TiSiCN nanocomposite film can be attributed to the coherent-interface strengthening mechanism, which is expressed as the “nc-TiN/c-Si 3 N 4 /c-C/c-CN x ” model.
36 MATERIALS SCIENCE↗
Statistical mechanical models for dissociative adsorption of O{sub 2} on metal(100) surfaces with blocking, steering, and funneling
We develop statistical mechanical models amenable to analytic treatment for the dissociative adsorption of O{sub 2} at hollow sites on fcc(100) metal surfaces. The models incorporate exclusion of nearest-neighbor pairs of adsorbed O. However, corresponding simple site-blocking models, where adsorption requires a large ensemble of available sites, exhibit an anomalously fast initial decrease in sticking. Thus, in addition to blocking, our models also incorporate more facile adsorption via orientational steering and funneling dynamics (features supported by ab initio Molecular Dynamics studies). Behavior for equilibrated adlayers is distinct from those with finite adspecies mobility. We focus on the low-temperature limited-mobility regime where analysis of the associated master equations readily produces exact results for both short- and long-time behavior. Kinetic Monte Carlo simulation is also utilized to provide a more complete picture of behavior. These models capture both the initial decrease and the saturation of the experimentally observed sticking versus coverage, as well as features of non-equilibrium adlayer ordering as assessed by surface-sensitive diffraction.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Radiation induced effects on mechanical properties of nanoporous gold foams
Previously, it was demonstrated that due to a high surface-to-volume ratio, nanoporous materials display radiation tolerance. The abundance of surfaces, which are perfect sinks for defects, and the relation between ligament size, defect diffusion, and time combine to define a window of radiation resistance [Fu et al., Appl. Phys. Lett. 101, 191607 (2012)]. Outside this window, the dominant defect created by irradiation in Au nanofoams are stacking fault tetrahedra (SFT). Molecular dynamics computer simulations of nanopillars, taken as the elemental constituent of foams, predict that SFTs act as dislocation sources inducing softening, in contrast to the usual behavior in bulk materials, where defects are obstacles to dislocation motion, producing hardening. In this work we test that prediction and answer the question whether irradiation actually hardens or softens a nanofam. Ne ion irradiations of gold nanofoams were performed at room temperature for a total dose up to 4 dpa, and their mechanical behavior was measured by nanoindentation. We observe that hardness increases after irradiation, a result that we analyze in terms of the role of SFTs on the deformation mode of foams.
36 MATERIALS SCIENCE↗
Phase transformation as the single-mode mechanical deformation of silicon
The mixture of the metastable body-centered cubic (bc8) and rhombohedral (r8) phases of silicon that is formed via nanoindentation of diamond cubic (dc) silicon exhibits properties that are of scientifc and technological interest. This letter demonstrates that large regions of this mixed phase can be formed in crystalline Si via nanoindentation without signifcant damage to the surrounding crystal. Cross-sectional transmission electron microscopy is used to show that volumes 6 μm wide and up to 650 nm deep can be generated in this way using a spherical tip of ~21.5 μm diameter. The phase transformed region is characterised using both Raman microspectroscopy and transmission electron microscopy. It is found that uniform loading using large spherical indenters can favor phase transformation as the sole deformation mechanism as long as the maximum load is below a critical level. We suggest that the sluggish nature of the transformation from the dc-Si phase to the metallic (b-Sn) phase normally results in competing deformation mechanisms such as slip and cracking but these can be suppressed by controlled loading conditions.
36 MATERIALS SCIENCE↗
Engineering the mechanical properties of ultrabarrier films grown by atomic layer deposition for the encapsulation of printed electronics
Direct deposition of barrier films by atomic layer deposition (ALD) onto printed electronics presents a promising method for packaging devices. Films made by ALD have been shown to possess desired ultrabarrier properties, but face challenges when directly grown onto surfaces with varying composition and topography. Challenges include differing nucleation and growth rates across the surface, stress concentrations from topography and coefficient of thermal expansion mismatch, elastic constant mismatch, and particle contamination that may impact the performance of the ALD barrier. In such cases, a polymer smoothing layer may be needed to coat the surface prior to ALD barrier film deposition. We present the impact of architecture on the performance of aluminum oxide (Al{sub 2}O{sub 3})/hafnium oxide (HfO{sub 2}) ALD nanolaminate barrier films deposited on fluorinated polymer layer using an optical calcium (Ca) test under damp heat. It is found that with increasing polymer thickness, the barrier films with residual tensile stress are prone to cracking resulting in rapid failure of the Ca sensor at 50 °C/85% relative humidity. Inserting a SiN{sub x} layer with residual compressive stress between the polymer and ALD layers is found to prevent cracking over a range of polymer thicknesses with more than 95% of the Ca sensor remaining after 500 h of testing. These results suggest that controlling mechanical properties and film architecture play an important role in the performance of direct deposited ALD barriers.
36 MATERIALS SCIENCE↗
Treating electrostatics with Wolf summation in combined quantum mechanical and molecular mechanical simulations
The Wolf summation approach [D. Wolf et al., J. Chem. Phys. 110, 8254 (1999)], in the damped shifted force (DSF) formalism [C. J. Fennell and J. D. Gezelter, J. Chem. Phys. 124, 234104 (2006)], is extended for treating electrostatics in combined quantum mechanical and molecular mechanical (QM/MM) molecular dynamics simulations. In this development, we split the QM/MM electrostatic potential energy function into the conventional Coulomb r{sup −1} term and a term that contains the DSF contribution. The former is handled by the standard machinery of cutoff-based QM/MM simulations whereas the latter is incorporated into the QM/MM interaction Hamiltonian as a Fock matrix correction. We tested the resulting QM/MM-DSF method for two solution-phase reactions, i.e., the association of ammonium and chloride ions and a symmetric SN{sub 2} reaction in which a methyl group is exchanged between two chloride ions. The performance of the QM/MM-DSF method was assessed by comparing the potential of mean force (PMF) profiles with those from the QM/MM-Ewald and QM/MM-isotropic periodic sum (IPS) methods, both of which include long-range electrostatics explicitly. For ion association, the QM/MM-DSF method successfully eliminates the artificial free energy drift observed in the QM/MM-Cutoff simulations, in a remarkable agreement with the two long-range-containing methods. For the SN{sub 2} reaction, the free energy of activation obtained by the QM/MM-DSF method agrees well with both the QM/MM-Ewald and QM/MM-IPS results. The latter, however, requires a greater cutoff distance than QM/MM-DSF for a proper convergence of the PMF. Avoiding time-consuming lattice summation, the QM/MM-DSF method yields a 55% reduction in computational cost compared with the QM/MM-Ewald method. These results suggest that, in addition to QM/MM-IPS, the QM/MM-DSF method may serve as another efficient and accurate alternative to QM/MM-Ewald for treating electrostatics in condensed-phase simulations of chemical reactions.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Mechanical and electrical properties of low temperature phase MnBi
Low temperature phase (LTP) manganese bismuth (MnBi) is a promising rare-earth-free permanent magnet material due to its high intrinsic coercivity and large positive temperature coefficient. While scientists are making progress on fabricating bulk MnBi magnets, engineers have begun considering MnBi magnets for motor applications. Physical properties other than magnetic ones could significantly affect motor design. Here, we report results of our investigation on the mechanical and electrical properties of bulk LTP MnBi and their temperature dependence. A MnBi ingot was prepared using an arc melting technique and subsequently underwent grinding, sieving, heat treatment, and cryomilling. The resultant powders with a particle size of ∼5 μm were magnetically aligned, cold pressed, and sintered at a predefined temperature. Micro-hardness testing was performed on a part of original ingot and we found that the hardness of MnBi was 109 ± 15 HV. The sintered magnets were subjected to compressive testing at different temperatures and it was observed that a sintered MnBi magnet fractured when the compressive stress exceeded 193 MPa at room temperature. Impedance spectra were obtained using electrochemical impedance spectroscopy at various temperatures and we found that the electrical resistance of MnBi at room temperature was about 6.85 μΩ m.
Jiang, Xiujuan↗
Repulsive tip tilting as the dominant mechanism for hydrogen bond-like features in atomic force microscopy imaging
Experimental atomic force microscopy (AFM) studies have reported distinct features in regions with little electron density for various organic systems. These unexpected features have been proposed to be a direct visualization of intermolecular hydrogen bonding. Here, we apply a computational method using ab initio real-space pseudopotentials along with a scheme to account for tip tilting to simulate AFM images of the 8-hydroxyquinoline dimer and related systems to develop an understanding of the imaging mechanism for hydrogen bonds. We find that contrast for the observed “hydrogen bond” feature comes not from the electrostatic character of the bonds themselves but rather from repulsive tip tilting induced by neighboring electron-rich atoms.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Quantum mechanics capacitance molecular mechanics modeling of core-electron binding energies of methanol and methyl nitrite on Ag(111) surface
We study a newly devised quantum mechanics capacitance molecular mechanics (QMCMM) method for the calculation of core-electron binding energies in the case of molecules adsorbed on metal surfaces. This yet untested methodology is applied to systems with monolayer of methanol/methyl nitrite on an Ag(111) surface at 100 K temperature. It was found out that the studied C, N, and O 1s core-hole energies converge very slowly as a function of the radius of the metallic cluster, which was ascribed to build up of positive charge on the edge of the Ag slab. Further analysis revealed that an extrapolation process can be used to obtain binding energies that deviated less than 0.5 eV against experiments, except in the case of methanol O 1s where the difference was as large as 1.8 eV. Additional QM-cluster calculations suggest that the latter error can be connected to the lack of charge transfer over the QM–CMM boundary. Thus, the results indicate that the QMCMM and QM-cluster methods can complement each other in a holistic picture of molecule-adsorbate core-ionization studies, where all types of intermolecular interactions are considered.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗