Structural and Dynamical Properties of Potassium Dodecahydro-monocarba-closo-dodecaborate: KCB[subscript 11]H[subscript 12]
Abstract not provided
Dimitrievska, Mirjana↗
SEARCH · Engineering Papers
Results for “DYNAMIC PROPERTY”
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Hydration Control of the Mechanical and Dynamical Properties of Cellulose
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biofuels (including algae and biomass), bio-inspir↗
Static and dynamic properties of atomic nuclei with high-resolution potentials
Here, we compute ground-state and dynamical properties of 4 He and 16 O nuclei using as input high-resolution, phenomenological nucleon-nucleon and three-nucleon forces that are local in coordinate space. The nuclear Schrodinger equation for both nuclei is accurately solved employing the auxiliary-field diffusion Monte Carlo approach. For the 4 He nucleus, detailed benchmarks are carried out with the hyperspherical harmonics method. In addition to presenting results for the binding energies and radii, we also analyze the momentum distributions of these nuclei and their Euclidean response function corresponding to the isoscalar density transition. The latter quantity is particularly relevant for lepton-nucleus scattering experiments, as it paves the way to quantum Monte Carlo calculations of electroweak response functions of 16 O.
73 NUCLEAR PHYSICS AND RADIATION PHYSICS↗
Resolving Dynamic Properties of Polymers through Coarse-Grained Computational Studies
Coupled length and time scales determine the dynamic behavior of polymers and underlie their unique viscoelastic properties. To resolve the long-time dynamics it is imperative to determine which time and length scales must be correctly modeled. In this paper, we probe the degree of coarse graining required to simultaneously retain significant atomistic details and access large length and time scales. The degree of coarse graining in turn sets the minimum length scale instrumental in defining polymer properties and dynamics. Using linear polyethylene as a model system, we probe how the coarse-graining scale affects the measured dynamics. Iterative Boltzmann inversion is used to derive coarse-grained potentials with 2–6 methylene groups per coarse-grained bead from a fully atomistic melt simulation. We show that atomistic detail is critical to capturing large-scale dynamics. Finally, using these models we simulate polyethylene melts for times over 500 μs to study the viscoelastic properties of well-entangled polymer melts.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
On the accuracy of the MB-pol many-body potential for water: Interaction energies, vibrational frequencies, and classical thermodynamic and dynamical properties from clusters to liquid water and ice
The MB-pol many-body potential has recently emerged as an accurate molecular model for water simulations from the gas to the condensed phase. In this study, the accuracy of MB-pol is systematically assessed across the three phases of water through extensive comparisons with experimental data and high-level ab initio calculations. Individual many-body contributions to the interaction energies as well as vibrational spectra of water clusters calculated with MB-pol are in excellent agreement with reference data obtained at the coupled cluster level. Several structural, thermodynamic, and dynamical properties of the liquid phase at atmospheric pressure are investigated through classical molecular dynamics simulations as a function of temperature. The structural properties of the liquid phase are in nearly quantitative agreement with X-ray diffraction data available over the temperature range from 268 to 368 K. The analysis of other thermodynamic and dynamical quantities emphasizes the importance of explicitly including nuclear quantum effects in the simulations, especially at low temperature, for a physically correct description of the properties of liquid water. Furthermore, both densities and lattice energies of several ice phases are also correctly reproduced by MB-pol. Following a recent study of DFT models for water, a score is assigned to each computed property, which demonstrates the high and, in many respects, unprecedented accuracy of MB-pol in representing all three phases of water. Published by AIP Publishing.
Reddy, Sandeep K. (ORCID:0000000214586853)↗
Electronic Structure, Phonon Dynamical Properties, and CO 2 Capture Capability of Na 2 - x M x Zr O 3 ( M = Li ,K): Density-Functional Calculations and Experimental Validations
The electronic structural and phonon properties of Na 2-α M α ZrO 3 (M ¼ Li,K, α = ¼ 0.0,0.5,1.0,1.5,2.0) are investigated by first-principles density-functional theory and phonon dynamics. The thermodynamic properties of CO 2 absorption and desorption in these materials are also analyzed. With increasing doping level α, the binding energies of Na 2-α Li α ZrO 3 are increased while the binding energies of Na 2-α K α ZrO 3 are decreased to destabilize the structures. The calculated band structures and density of states also show that, at the same doping level, the doping sites play a significant role in the electronic properties. The phonon dispersion results show that few soft modes are found in several doped configurations, which indicates that these structures are less stable than other configurations with different doping levels. From the calculated relationships among the chemical-potential change, the CO 2 pressure, and the temperature of the CO 2 capture reactions by Na 2-α M α ZrO 3 , and from thermogravimetric-analysis experimental measurements, the Li- and K-doped mixtures Na 2-α M α ZrO 3 have lower turnover temperatures (T t ) and higher CO 2 capture capacities, compared to pure Na 2 ZrO 3 . The Li-doped systems have a larger T t decrease than the K-doped systems. When increasing the Li-doping level α, the T t of the corresponding mixture Na 2-α Li α ZrO 3 decreases further to a low-temperature range. However, in the case of K-doped systems Na 2-α K α ZrO 3 , although doping K into Na 2 ZrO 3 initially shifts its T t to lower temperatures, further increases of the K-doping level α causes T t to increase. Therefore, doping Li into Na 2 ZrO 3 has a larger influence on its CO 2 capture performance than the K-doped Na 2 ZrO 3 . Compared with pure solidsM 2 ZrO 3 , after doping with other elements, these doped systems’ CO 2 capture performances are improved.
Duan, Yuhua↗
Unusual dynamic properties of water near the ice-binding plane of hyperactive antifreeze protein
The dynamical properties of solvation water of hyperactive antifreeze protein from Choristoneura fumiferana (CfAFP) are analyzed and discussed in context of its antifreeze activity. The protein comprises of three well-defined planes and one of them binds to the surface of ice. The dynamical properties of solvation water around each of these planes were analyzed separately; the results are compared with the dynamical properties of solvation water of ice around its two crystallographic planes: basal and prism. Three main conclusions are inferred from our investigations. The first one is that the solvation shell of CfAFP does not seem to be particularly far-ranged, at least not beyond what is usually observed for proteins that do not interact with ice. Therefore, it does not appear to us that the antifreeze activity is enhanced by a long-ranged retardation of water mobility. Also the correlation between the collective mobility of water and the collective mobility of protein atoms highly resembles the one measured for the protein that does not interact with ice. Our second conclusion is that the dynamical properties of solvation water of CfAFP are non-uniform. The dynamics of solvation water of ice-binding plane is, in some respects, different from the dynamics of solvation water of the two remaining planes. The feature that distinguishes the dynamics of solvation water of the three planes is the activation energy of diffusion process. The third conclusion is that—from the three analyzed solvation shells of CfAFP—the dynamical properties of solvation water of the ice-binding plane resemble the most the properties of solvation water of ice; note, however, that these properties still clearly differ from the dynamic properties of solvation water of ice.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Propane–Water Mixtures Confined within Cylindrical Silica Nanopores: Structural and Dynamical Properties Probed by Molecular Dynamics
Not Available
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Dynamic properties of FeCrMnNi, a high entropy alloy
The goal of this paper was to assess the dynamic properties of a new class of materials, High entropy alloys (HEAs). Specifically, gas gun experiments coupled with recovery were performed on a specific HEA, FeCrMnNi, to measure its equation of state (EOS) and its spall strength, which is a measure of the stress required to nucleate voids under shock loading conditions. While there has been a plethora of work performed to assess the mechanical properties of these HEAs under uniaxial stress conditions as a function of strain rate, investigation of its properties in dynamic extremes remains rare. The current work fills this gap in knowledge for this novel class of materials. Our results show that the measured EOS for this material at one velocity was in reasonable agreement with an estimated Hugoniot. Furthermore, while the spall strength for this material was found to be ~1.9 GPa, with some variation based on sample location, the main failure mode was brittle. This brittle failure leading to formation of cracks in the material is different than the ductile failure observed in pure iron and its alloys.
36 MATERIALS SCIENCE↗
Dynamic properties of FeCrMnNi, a High Entropy Alloy
The goal of this paper was to assess the dynamic properties of a new class of materials, High entropy alloys (HEAs). Specifically, gas gun experiments coupled with recovery were performed on a specific HEA, FeCrMnNi, to measure its equation of state (EOS) and its spall strength, which is a measure of the stress required to nucleate voids under shock loading conditions. While there has been a plethora of work performed to assess the mechanical properties of these HEAs under uniaxial stress conditions as a function of strain rate, investigation of its properties in dynamic extremes remains rare. The current work fills this gap in knowledge for this novel class of materials. Our results show that the measured EOS for this material at one velocity was in reasonable agreement with an estimated Hugoniot. Furthermore, while the spall strength for this material was found to be ~1.9 GPa, with some variation based on sample location, the main failure mode wasbrittle. This brittle failure leading to formation of cracks in the material is different than the ductile failure observed in pure iron and its alloys. DOE/NV/03624--1298
36 MATERIALS SCIENCE↗
Diverse Chemo-Dynamical Properties of Nitrogen-Rich Stars Identified from Low-Resolution Spectra
The second generation of stars in the globular clusters (GCs) of the Milky Way (MW) exhibit unusually high N, Na, or Al, compared to typical Galactic halo stars at similar metallicities. The halo field stars enhanced with such elements are believed to have originated in disrupted GCs or escaped from existing GCs. We identify such stars in the metallicity range –3.0 < [Fe/H] < 0.0 from a sample of ~ 36,800 giant stars observed in the Sloan Digital Sky Survey and Large Sky Area Multi-Object Fiber Spectroscopic Telescope survey, and present their dynamical properties. The N-rich population (NRP) and N-normal population (NNP) among our giant sample do not exhibit similarities in either in their metallicity distribution function (MDF) or dynamical properties. We find that, even though the MDF of the NRP looks similar to that of the MW’s GCs in the range of [Fe/H] < –1.0, our analysis of the dynamical properties does not indicate similarities between them in the same metallicity range, implying that the escaped members from existing GCs may account for a small fraction of our N-rich stars, or the orbits of the present GCs have been altered by the dynamical friction of the MW. We also find a significant increase in the fraction of N-rich stars in the halo field in the very metal-poor (VMP; [Fe/H] < –2.0) regime, comprising up to ~ 20% of the fraction of the N-rich stars below [Fe/H] = –2.5, hinting that partially or fully destroyed VMP GCs may have in some degree contributed to the Galactic halo. A more detailed dynamical analysis of the NRP reveals that our sample of N-rich stars do not share a single common origin. Although a substantial fraction of the N-rich stars seem to originate from the GCs formed in situ, more than 60% of them are not associated with those of typical Galactic populations, but probably have extragalactic origins associated with Gaia Sausage/Enceladus, Sequoia, and Sagittarius dwarf galaxies, as well as with presently unrecognized progenitors.
79 ASTRONOMY AND ASTROPHYSICS↗
Structure and dynamical properties of two-dimensional dusty plasmas on one-dimensional periodic substrates
In the presence of the substrate, various structural and dynamical properties of two-dimensional dusty plasma (2DDP) were investigated using Langevin dynamical simulations. This paper reviews a series of results of the structural and dynamical properties of 2DDP modified by one-dimensional periodic substrates (1DPSs) as follows. First, when the depth of the 1DPS increases gradually, it is found that the static structural order of 2DDP along each potential well of the 1DPS increases first, and then decreases gradually. When the width of the 1DPS increases gradually, the particle arrangement in each potential well of the 1DPS changes from one straight row gradually to two rows, including the stable zigzag structure. Second, when there are two rows in each potential well of the 1DPS, the phonon spectra are split into two branches, corresponding to the breathing and sloshing modes, respectively. In addition, due to the pure repulsion between dust particles, from the obtained phonon spectra, the sloshing wave propagates backward at small wave numbers. Third, the calculated mean-square displacement (MSD) shown that, at the intermediate timescale between the initial ballistic and final diffusive motions, the particle motion tends to be more subdiffusive while the depth of the 1DPS increases. While the width of the 1DPS increases gradually, the long-time diffusive motion first increases, then decreases, and finally increases again, exhibiting the oscillation-like diffusion, due to the stable zigzag structure. Finally, when an external direct-current driving force is applied on all particles of 2DDP, three different depinning phases are discovered, which are the pinned, disordered plastic flow, and moving ordered states, respectively, as the driving force increases from zero. In addition, the continuous/discontinuous property of the phase transition between these different depinning states is investigated, showing that the transition property is modulated by the depth of the applied 1DPS
70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
Comparison of dynamic properties of ground- and excited-state emission in p-doped InAs/GaAs quantum-dot lasers
The dynamic properties of ground- and excited-state emission in InAs/GaAs quantum-dot lasers operating close to 1.31 μm are studied systematically. Under low bias conditions, such devices emit on the ground state, and switch to emission from the excited state under large drive currents. Modification of one facet reflectivity by deposition of a dichroic mirror yields emission at one of the two quantum-dot states under all bias conditions and enables to properly compare the dynamic properties of lasing from the two different initial states. The larger differential gain of the excited state, which follows from its larger degeneracy, as well as its somewhat smaller nonlinear gain compression results in largely improved modulation capabilities. We demonstrate maximum small-signal bandwidths of 10.51 GHz and 16.25 GHz for the ground and excited state, respectively, and correspondingly, large-signal digital modulation capabilities of 15 Gb/s and 22.5 Gb/s. For the excited state, the maximum error-free bit rate is 25 Gb/s.
36 MATERIALS SCIENCE↗
Structural, electronic, and dynamical properties of liquid water by ab initio molecular dynamics based on SCAN functional within the canonical ensemble
We perform ab initio molecular dynamics (AIMD) simulation of liquid water in the canonical ensemble at ambient conditions using the strongly constrained and appropriately normed (SCAN) meta-generalized-gradient approximation (GGA) functional approximation and carry out systematic comparisons with the results obtained from the GGA-level Perdew-Burke-Ernzerhof (PBE) functional and Tkatchenko-Scheffler van der Waals (vdW) dispersion correction inclusive PBE functional. We analyze various properties of liquid water including radial distribution functions, oxygen-oxygen-oxygen triplet angular distribution, tetrahedrality, hydrogen bonds, diffusion coefficients, ring statistics, density of states, band gaps, and dipole moments. We find that the SCAN functional is generally more accurate than the other two functionals for liquid water by not only capturing the intermediate-range vdW interactions but also mitigating the overly strong hydrogen bonds prescribed in PBE simulations. We also compare the results of SCAN-based AIMD simulations in the canonical and isothermal-isobaric ensembles. Our results suggest that SCAN provides a reliable description for most structural, electronic, and dynamical properties in liquid water.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Frequency and field dependent dynamic properties of CoFe{sub 2−x}Al{sub x}O{sub 4} ferrite nanoparticles
Highlights: “CoFe{sub 2−x} Al{sub x}O{sub 4} ferrite nanoparticles: Static and dynamic properties” • Grain size reduction with Al{sup 3+} content. • Reduction in Ms, Hc, with increasing Al{sup 3+} content. • Increase in resonance frequency with applied field. • Decrease in resonance field with increase in Al{sup 3+} content. • Decrease in Gilbert parameter with increase in Al{sup 3+} content. - Abstract: Aluminum doped CoFe{sub 2−x}Al{sub x}O{sub 4} (0 ≤ x ≤ 0.9) nanoparticles were synthesized via auto-combustion. Formation of single phase cubic spinel structure was confirmed by X-ray diffraction (XRD) analysis. XRD analysis suggests a linear decrease in lattice cell parameters and grain size (90–55 nm) with the increase in Al{sup 3+} content. The saturation magnetization of samples decrease with increasing Al{sup 3+} content due to magnetic dilution effect. A concomitant linear reduction in coercivity was also observed mainly due to decrease in magnetic anisotropy. Frequency and field dependent dynamic properties of nanoparticles were studied by ferromagnetic resonance (FMR) technique. The resonance frequency increases linearly with magnetic field for all nanoparticles. Magnetic field dependent experimental absorption data (S{sub 21} vs. frequency) were compared with effective medium theory considering an effective demagnetization field and was observed to be in good agreement with each other. High Al{sup 3+} content reduces the Gilbert damping parameter thus making CoFe{sub 2−x}Al{sub x}O{sub 4} as an attractive material for high frequency applications.
36 MATERIALS SCIENCE↗
Temperature Dependence of Volumetric and Dynamic Properties of Imidazolium-Based Ionic Liquids
Atomistically detailed molecular dynamics simulations were used to investigate the temperature dependence of the specific volume, dynamic properties, and viscosity of linear alkyl chain ([C n C 1 Im][NTf 2 ], n = 3–7) and branched alkyl chain ([(n – 2)mC n–1 C 1 Im][NTf 2 ]) ionic liquids (ILs). The trend of the glass transition temperature (T g ) values obtained in the simulations as a function of the alkyl chain length of cations was similar to the trend seen in experiments. In addition, the system relaxation behavior as determined from the temperature dependence of the diffusion coefficient, rotational relaxation time, and viscosity close to T g was observed to follow the Vogel–Fulcher–Tammann expression. Furthermore, the reciprocal of the diffusion coefficient of the anion and cation in both linear and branched IL systems showed a linear correlation with viscosity, thus confirming the validity of the Stokes–Einstein relationship for these systems. Similarly, the average rotational relaxation time of the ions was also found to correlate linearly with the viscosity of the ILs over a wide range of temperatures, thereby validating the Debye–Stokes–Einstein relationship for the ILs. These simulation findings suggest that the temperature dependence of the relaxation time of ILs is very similar to that of other glass-forming liquids.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Electronic, elastic and dynamic properties of the filled tetrahedral semiconductor LiMgN under pressures
The electronic, elastic and dynamic properties of LiMgN under pressures have been studied using the plane wave pseudopotential method based on density functional theory within the local density approximation (LDA). The calculated lattice constants, bulk modulus and band gap values of the α phase LiMgN at normal conditions are in good agreement with the available experimental and theoretical results. Our GW corrected band gap values 3.190 eV (Γ–Γ) and 3.033 eV (Γ–X) are closer to the experimental data 3.20 eV. The variations of the band gap values, elastic constants, bulk modulus, shear modulus, Young's modulus, Poisson's ratio, elastic anisotropy, microhardness, Debye temperature and melting temperature with pressure for the α phase LiMgN are presented. The calculated phonon dispersion curves and the thermal properties entropy S and heat capacity C{sub V} have also been obtained. - Graphical abstract: The band gaps under pressures using LDA and GW method. - Highlights: • GW corrected band gap values at normal and high pressures are presented. • Mechanical stability, elastic anisotropy of LiMgN under pressures is analyzed. • Microhardness and melting temperatures of LiMgN under pressures is obtained. • Debye temperatures and dynamical stability under pressures are investigated. • Phonon dispersion curve, thermodynamic property under pressures is demonstrated.
36 MATERIALS SCIENCE↗