International Nuclear Information System (INIS)
Li Zhiwei; Ma Xiaoming; Pang Hua; Li Fashen
2011-01-01
In this paper we present a detailed Moessbauer spectroscopy study of the structural and magnetic properties of the undoped parent compound CaFe 2 As 2 single crystal. By fitting the temperature dependence of the hyperfine magnetic field we show that the magneto-structural phase transition is clearly first order in nature and we also deduce the compressibility of our sample to be 1.67 x 10 -2 GPa -1 . Within Landau's theory of phase transition, we further argue that the observed phase transition may stem from the strong magneto-structural coupling effect. The temperature dependence of the Lamb-Moessbauer factor shows that the paramagnetic phase and the antiferromagnetic phase exhibit similar lattice dynamics in high-frequency modes with very close Debye temperatures, Θ D ∼ 270 K.
Energy Technology Data Exchange (ETDEWEB)
Dubenko, Igor, E-mail: igor_doubenko@yahoo.com [Department of Physics, Southern Illinois University, Carbondale, IL 62901 (United States); Quetz, Abdiel; Pandey, Sudip; Aryal, Anil; Eubank, Michael [Department of Physics, Southern Illinois University, Carbondale, IL 62901 (United States); Rodionov, Igor; Prudnikov, Valerii; Granovsky, Alexander [Faculty of Physics, Moscow State University, Vorob' evy Gory, 11999I Moscow (Russian Federation); Lahderanta, Erkki [Lappeenranta University of Technology, 53851 (Finland); Samanta, Tapas; Saleheen, Ahmad; Stadler, Shane [Department of Physics & Astronomy, Louisiana State University, Baton Rouge, LA 70803 (United States); Ali, Naushad [Department of Physics, Southern Illinois University, Carbondale, IL 62901 (United States)
2015-06-01
In this report, the results of a study on the effects of compositional variations induced by the small changes in concentrations of the parent components and/or by the substitution of Ni, Mn, or In by an extra element Z, on the phase transitions, and phenomena related to the magnetostructural transitions in off-stoichiometric Ni–Mn–In based Heusler alloys are summarized. The crystal structures, phase transitions temperatures, and magnetic and magnetocaloric properties were analyzed for representative samples of the following systems (all near 15 at% indium concentration): Ni–Mn–In, Ni–Mn–In–Si, Ni–Mn–In–B, Ni–Mn–In–Cu, Ni–Mn–In–Cu–B, Ni–Mn–In–Fe, Ni–Mn–In–Ag, and Ni–Mn–In–Al. - Highlights: • The experimental results on phase transitions temperatures, adiabatic temperature changes, magnetoresistance and heat flow for the ternary and quaternary Heusler alloys based on Ni{sub 50}Mn{sub 35}In{sub 15} demonstrate high sensitivity of magnetic properties to the small changes in concentrations of the parent components and/or by the substitution of Ni, Mn, or In by an additional element Z. • The phenomena related to the magnetostructural transitions strongly depend on the weighted average radius of constituent ions.
Zehra Durmus
2014-01-01
Nanocrystalline particles of barium hexaferrite were synthesized by a sol-gel combustion route using nitrate-citrate gels prepared from metal nitrates and citric acid solutions with Fe/Ba molar ratio 12. The present paper aims to study the effect of addition of polyethylene glycol (PEG) solutions with different molecular weights (MW: 400, 2000, and 10.000 g/mol) on magnetostructural properties of barium hexaferrite. The formation of the barium hexaferrite was inspected using X-ray diffractio...
Magnetostructural, mechanical and electronic properties of manganese tetraboride
Directory of Open Access Journals (Sweden)
Yongcheng Liang
2015-11-01
Full Text Available Magnetostructural stabilities, mechanical behaviors and electronic structures of various phases of manganese tetraboride (MnB4 have been investigated systematically by density functional theory (DFT based first-principles methods. It is found that MnB4 undergoes temperature-induced phase transitions from the nonmagnetic (NM monoclinic mP20 structure to the ferromagnetic (FM orthorhombic oP10 structure at 438 K, then to the antiferromagnetic (AFM orthorhombic oP10 structure at 824 K. We reveal that the NM insulating mP20 phase stabilizes by the Peierls distortion breaking the structural degeneracy, while the FM and AFM metallic oP10 phases stabilize by the Stoner magnetism lifting the spin degeneracy. Furthermore, the calculated mechanical properties show that the NM mP20, FM oP10, and AFM oP10 phases exhibit low compressibility and high hardness, which originate from their three-dimensional covalent boron networks. Therefore, this unique temperature-assisted insulator-metal transition, strong stiffness and high hardness suggest that MnB4 may find promising technological applications as thermoelectric switches and field effect transistors at the extreme conditions.
Directory of Open Access Journals (Sweden)
Zehra Durmus
2014-01-01
Full Text Available Nanocrystalline particles of barium hexaferrite were synthesized by a sol-gel combustion route using nitrate-citrate gels prepared from metal nitrates and citric acid solutions with Fe/Ba molar ratio 12. The present paper aims to study the effect of addition of polyethylene glycol (PEG solutions with different molecular weights (MW: 400, 2000, and 10.000 g/mol on magnetostructural properties of barium hexaferrite. The formation of the barium hexaferrite was inspected using X-ray diffraction (XRD analysis, Fourier transform infrared (FT-IR analysis, thermogravimetric (TGA analysis, scanning electron microscopy (SEM analysis and vibrating sample magnetometer (VSM analysis for magnetic measurements.
International Nuclear Information System (INIS)
Khot, V.M.; Salunkhe, A.B.; Ruso, J.M.; Pawar, S.H.
2015-01-01
Nanoferrites with compositions Mn 0.4 Zn 0.6 Fe 2 O 4 , Co 0.4 Zn 0.6 Fe 2 O 4 , Ni 0.4 Zn 0.6 Fe 2 O 4 (MZF, CZF and NZF respectively) coated with polyethylene glycol (PEG) were prepared in a single step. These nanoparticles are highly water dispersible with zeta potential values between 14 and 21 mV. Magnetic induction heating characteristics of these NPs have been studied as a function of magnetic field amplitude from 6.7 to 26.7 kA m −1 (at fixed frequency 265 kHz) and concentration of nanoparticles. Notable enhancement in specific absorption rate (334.5 W g −1 ) by CZF nanoparticles has been observed. This enhanced induction heating properties have been studied and correlated with colloidal stability and magnetostructural properties such as tuned magnetic anisotropy arising from zinc substitution. Cytotoxicity of synthesized mixed ferrites has been evaluated in vitro on HeLa cell lines using MTT assay to explore their use as heating agents in magnetic hyperthermia. - Highlights: • Magnetic nanoferrites (sizes 8–12 nm) with improved specific absorption rate (334.5 W g −1 ) at lowest particle concentration have been prepared • The results have been explained by correlating colloidal stability and magnetostructural properties such as magnetocrystalline anisotropy. • It has been shown that substitution of zinc tunes anisotropy of cobalt iron oxide within the value optimized previously in achieving high throughput in magnetic induction heating. • In vitro cytotoxicity proves nanoparticles are non-toxic suggesting their use as a potential heating agent in hyperthermia therapy
Energy Technology Data Exchange (ETDEWEB)
Khot, V.M., E-mail: wish_khot@yahoo.co.in [Center for Interdisciplinary Research, D. Y. Patil University, Kolhapur 416006 (India); Salunkhe, A.B. [Advanced Materials Laboratory, Department of Physics, Savitribai Phule University of Pune (India); Ruso, J.M. [Soft Matter and Molecular Biophysics Group, Applied Physics Department, University of Santiago de Compostela, Santiago de Compostela (Spain); Pawar, S.H. [Center for Interdisciplinary Research, D. Y. Patil University, Kolhapur 416006 (India)
2015-06-15
Nanoferrites with compositions Mn{sub 0.4}Zn{sub 0.6}Fe{sub 2}O{sub 4}, Co{sub 0.4}Zn{sub 0.6}Fe{sub 2}O{sub 4}, Ni{sub 0.4}Zn{sub 0.6}Fe{sub 2}O{sub 4} (MZF, CZF and NZF respectively) coated with polyethylene glycol (PEG) were prepared in a single step. These nanoparticles are highly water dispersible with zeta potential values between 14 and 21 mV. Magnetic induction heating characteristics of these NPs have been studied as a function of magnetic field amplitude from 6.7 to 26.7 kA m{sup −1} (at fixed frequency 265 kHz) and concentration of nanoparticles. Notable enhancement in specific absorption rate (334.5 W g{sup −1}) by CZF nanoparticles has been observed. This enhanced induction heating properties have been studied and correlated with colloidal stability and magnetostructural properties such as tuned magnetic anisotropy arising from zinc substitution. Cytotoxicity of synthesized mixed ferrites has been evaluated in vitro on HeLa cell lines using MTT assay to explore their use as heating agents in magnetic hyperthermia. - Highlights: • Magnetic nanoferrites (sizes 8–12 nm) with improved specific absorption rate (334.5 W g{sup −1}) at lowest particle concentration have been prepared • The results have been explained by correlating colloidal stability and magnetostructural properties such as magnetocrystalline anisotropy. • It has been shown that substitution of zinc tunes anisotropy of cobalt iron oxide within the value optimized previously in achieving high throughput in magnetic induction heating. • In vitro cytotoxicity proves nanoparticles are non-toxic suggesting their use as a potential heating agent in hyperthermia therapy.
Magneto-structural correlations in exchange coupled systems
International Nuclear Information System (INIS)
Willett, R.D.; Gatteschi, D.; Kahn, O.
1985-01-01
This book contains 19 chapters. Some of the chapter titles are: Optical Spectroscophy; The Basis of Spin-Hamiltonian Theory; Inelastic Neutorn Scattering From Clusters; Magneto-structural Correlations in Bioinorganic Chemistry; and Magnetic Exchange Interactions Propagated by Multi-Atom Bridges
Liang, F. X.; Shen, F. R.; Liu, Y.; Li, J.; Qiao, K. M.; Wang, J.; Hu, F. X.; Sun, J. R.; Shen, B. G.
2018-05-01
Polycrystalline MnCoGe0.99In0.01 with magnetostructural transition temperature (Tmstr) around 330 K has been prepared by arc-melting technique, and the pressure-tuned magnetostructural transition as well as the magnetocaloric effect (MCE) has been investigated. The experimental results indicate that a pressure (P) smaller than 0.53 GPa can shift Tmstr to lower temperature at a considerable rate of 119 K/GPa with the coupled nature of magnetostructural transition unchanged. However, as P reaches 0.53 GPa, the martensitic structural transition temperature (TM) further shifts to 254 K while the magnetic transition temperature of austenitic phase (TCA) occurs at around 282 K, denoting the decoupling of magnetostructural transition. Further increasing P to 0.87 GPa leads the further shift of TM to a lower temperature while the TCA keeps nearly unchanged. Therefore, the entropy change (ΔS) of the MnCoGe0.99In0.01 under different magnetic fields can be tailored by adjusting the hydrostatic pressure.
Hysteresis of magnetostructural transitions: Repeatable and non-repeatable processes
Provenzano, Virgil; Della Torre, Edward; Bennett, Lawrence H.; ElBidweihy, Hatem
2014-02-01
The Gd5Ge2Si2 alloy and the off-stoichiometric Ni50Mn35In15 Heusler alloy belong to a special class of metallic materials that exhibit first-order magnetostructural transitions near room temperature. The magnetic properties of this class of materials have been extensively studied due to their interesting magnetic behavior and their potential for a number of technological applications such as refrigerants for near-room-temperature magnetic refrigeration. The thermally driven first-order transitions in these materials can be field-induced in the reverse order by applying a strong enough field. The field-induced transitions are typically accompanied by the presence of large magnetic hysteresis, the characteristics of which are a complicated function of temperature, field, and magneto-thermal history. In this study we show that the virgin curve, the major loop, and sequentially measured MH loops are the results of both repeatable and non-repeatable processes, in which the starting magnetostructural state, prior to the cycling of field, plays a major role. Using the Gd5Ge2Si2 and Ni50Mn35In15 alloys, as model materials, we show that a starting single phase state results in fully repeatable processes and large magnetic hysteresis, whereas a mixed phase starting state results in non-repeatable processes and smaller hysteresis.
Hysteresis of magnetostructural transitions: Repeatable and non-repeatable processes
International Nuclear Information System (INIS)
Provenzano, Virgil; Della Torre, Edward; Bennett, Lawrence H.; ElBidweihy, Hatem
2014-01-01
The Gd 5 Ge 2 Si 2 alloy and the off-stoichiometric Ni 50 Mn 35 In 15 Heusler alloy belong to a special class of metallic materials that exhibit first-order magnetostructural transitions near room temperature. The magnetic properties of this class of materials have been extensively studied due to their interesting magnetic behavior and their potential for a number of technological applications such as refrigerants for near-room-temperature magnetic refrigeration. The thermally driven first-order transitions in these materials can be field-induced in the reverse order by applying a strong enough field. The field-induced transitions are typically accompanied by the presence of large magnetic hysteresis, the characteristics of which are a complicated function of temperature, field, and magneto-thermal history. In this study we show that the virgin curve, the major loop, and sequentially measured MH loops are the results of both repeatable and non-repeatable processes, in which the starting magnetostructural state, prior to the cycling of field, plays a major role. Using the Gd 5 Ge 2 Si 2 and Ni 50 Mn 35 In 15 alloys, as model materials, we show that a starting single phase state results in fully repeatable processes and large magnetic hysteresis, whereas a mixed phase starting state results in non-repeatable processes and smaller hysteresis
Intensive Variables & Nanostructuring in Magnetostructural Materials
Energy Technology Data Exchange (ETDEWEB)
Lewis, Laura
2014-08-13
Over the course of this project, fundamental inquiry was carried out to investigate, understand and predict the effects of intensive variables, including the structural scale, on magnetostructural phase transitions in the model system of equiatomic FeRh. These transitions comprise simultaneous magnetic and structural phase changes that have their origins in very strong orbital-lattice coupling and thus may be driven by a plurality of effects.
Bao, Lifu; Hu, Fengxia; Wu, Rongrong; Wang, Jianping; Chen, Liming; Sun, Jirong; Shen, Baogen; Li, Lain-Jong; Zhang, Bei; Zhang, Xixiang
2014-01-01
The effect of Al doping in MnCoGe1-xAlx compounds has been investigated. The substitution of Al for Ge enhances Mn-Mn covalent bonding by shortening the distance of nearest Mn atom layers, and thus stabilizes the hexagonal structure. As a result, first-order magnetostructural transition between ferromagnetic martensite and paramagnetic austenite takes place for the optimized compositions (x = 0.01, 0.02). Accompanied with the magnetostructural transition, large magnetocaloric effect (MCE) is observed. More doping of Al(x = 0.03, 0.04) leads to the separation of magnetic and structural transitions and remarkable reduction of MCE. © 2014 IOP Publishing Ltd.
Bao, Lifu
2014-01-03
The effect of Al doping in MnCoGe1-xAlx compounds has been investigated. The substitution of Al for Ge enhances Mn-Mn covalent bonding by shortening the distance of nearest Mn atom layers, and thus stabilizes the hexagonal structure. As a result, first-order magnetostructural transition between ferromagnetic martensite and paramagnetic austenite takes place for the optimized compositions (x = 0.01, 0.02). Accompanied with the magnetostructural transition, large magnetocaloric effect (MCE) is observed. More doping of Al(x = 0.03, 0.04) leads to the separation of magnetic and structural transitions and remarkable reduction of MCE. © 2014 IOP Publishing Ltd.
Magneto-structural transformations in Ni{sub 50}Mn{sub 37.5}Sn{sub 12.5−x}In{sub x} Heusler powders
Energy Technology Data Exchange (ETDEWEB)
Maziarz, Wojciech; Wójcik, Anna; Czaja, Paweł [Instituite of Metallurgy and Materials Science, Polish Academy of Sciences, 25 Reymonta Str, 30-059 Kraków (Poland); Żywczak, Antoni [AGH University of Science and Technology, Academic Centre for Materials and Nanotechnology, Mickiewicza 30, 30-059 Kraków (Poland); Jan Dutkiewicz [Instituite of Metallurgy and Materials Science, Polish Academy of Sciences, 25 Reymonta Str, 30-059 Kraków (Poland); Hawełek, Łukasz [Institute of Non-Ferrous Metals, ul. Sowinskiego 5, 44-100 Gliwice (Poland); Cesari, Eduard [Department de Física, Universitat de les Illes Balears, Ctra. de Valldemossa, km 7.5, Palma de Mallorca E-07122 (Spain)
2016-08-15
The effect of ball milling and subsequently annealing of melt spun ribbons on magneto-structural transformations in Ni{sub 50}Mn{sub 37.5}Sn{sub 12.5−x}In{sub x} (x=0, 2, 4, 6) ribbons is presented. Short time vibration milling allows to obtain chemically homogenous powders of angular particle shapes and size within 10–50 μm. Milling does not change the characteristic temperatures of martensitic transformation in comparison to the melt spun ribbons. The effect of In substitution for Sn on martensitic transformation has a complex mechanism, associated with electron density change. Substitution of Sn by In in both milled and annealed powders leads to decrease of Curie temperature of austenite and increase of martensitic transformation temperature, stabilizing martensitic phase. The coexistence of magnetic transformation of austenite and martensitic transformation at low magnetic field was observed. The intermartensitic transformation of 4O martensite to L1{sub 0} martensite was observed during cooling at low magnetic field and this was confirmed by TEM microstructure observations. The annealing process of as-milled powders leads to the change of their martensitic structure due to relaxation of internal stresses associated with anisotropic columnar grain microstructure formed during melt spinning process. The level of stresses introduced during milling of ribbons has no significant influence on martensitic transformation. The annealing process of as milled powders leads to enhancement of their magnetic properties, decrease of Curie temperature of austenite, and marginal change of temperature of martenisitic transformation. - Highlights: • Vibration milling of ribbons allows to obtain angular powders of size 10–50 μm. • Vibration milling improves chemical homogeneity of alloys. • Indium addition changes the magneto-structural transformations in Ni–Mn–Sn–In alloys. • Complex character of magneto-structural transformations is visible. • Multistep
Windows open for highly tunable magnetostructural phase transitions
Li, Y.
2016-07-18
An attempt was made to tailor the magnetostructural transitions over a wide temperature range under the principle of isostructural alloying. A series of wide Curie-temperature windows (CTWs) with a maximal width of 377 K between 69 and 446 K were established in the Mn1− yCoyNiGe1− xSix system. Throughout the CTWs, the magnetic-field-induced metamagnetic behavior and giant magnetocaloric effects are obtained. The (Mn,Co)Ni(Ge,Si) system shows great potential as multifunctional phase-transition materials that work in a wide range covering liquid-nitrogen and above water-boiling temperatures. Moreover, general understanding of isostructural alloying and CTWs constructed in (Mn,Co)Ni(Ge,Si) as well as (Mn,Fe)Ni(Ge,Si) is provided.
Energy Technology Data Exchange (ETDEWEB)
Zhang, C.L., E-mail: zhangcl@jiangnan.edu.cn [School of Science, Jiangnan University, WuXi 214122 (China); Nie, Y.G.; Shi, H.F.; Ye, E.J.; Zhao, J.Q. [School of Science, Jiangnan University, WuXi 214122 (China); Han, Z.D. [Jiangsu Laboratory of Advanced Functional Materials, Department of Physics, Changshu Institute of Technology, Changshu 215500 (China); Xuan, H.C. [College of Materials Science and Engineering, Taiyuan University of Technology, Taiyuan 030024 (China); Wang, D.H. [National Laboratory of Solid State Microstructures, Department of Physics, Nanjing University, Nanjing 210093 (China)
2017-06-15
Highlights: • Realizing FM/PM-type magnetostructural transition by co-substitution at both three atomic sites of MnNiSi. • Magnetostructural transition temperature is tunable in a broad temperature window of 285 K spanning room temperature. • Relatively high M{sub S} for the orthorhombic phase and large ΔM across the magnetostructural transition. • Relatively large magnetic entropy changes and broad working temperature span. - Abstract: A common method of realizing a magnetostructural coupling for MnNiSi is chemically alloying it with a ternary compound possessing a stable Ni{sub 2}In-type structure. In this way, the substituting elements and levels are determined by the stoichiometry of counterpart compounds. In this work, chemical co-substitutions of Fe and Ga at three different atomic sites of MnNiSi were performed. The selections of substitution elements and levels were based on the site occupation rule and an analysis of the site-dependent substitutional effects on structural stability, Curie temperatures, and magnetic moment of MnNiSi. A broad Curie temperatures window of 285 K spanning room temperature was established in Mn{sub 1−x}Ni{sub 1−x}Fe{sub 2x}Si{sub 1−x}Ga{sub x}. Strong magnetostructural transformations with large magnetization difference were realized in this window. A relatively large magnetic entropy change of −38.1 J/kg K was observed for a field change of 5 T near room temperature in the alloy with x = 0.15.
Hassan, Najam ul; Shah, Ishfaq Ahmad; Khan, Tahira; Liu, Jun; Gong, Yuanyuan; Miao, Xuefei; Xu, Feng
2018-03-01
In this work, we tuned the magnetostructural transformation and the coupled magnetocaloric properties of Mn48‑x V x Ni42Sn10 (x = 0, 1, 2, and 3) ferromagnetic shape memory alloys prepared by means of partial replacement of Mn by V. It is observed that the martensitic transformation temperatures decrease with the increase of V content. The shift of the transition temperatures to lower temperatures driven by the applied field, the metamagnetic behavior, and the thermal hysteresis indicates the first-order nature for the magnetostructural transformation. The entropy changes with a magnetic field variation of 0–5 T are 15.2, 18.8, and 24.3 {{J}}\\cdot {kg}}-1\\cdot {{{K}}}-1 for the x = 0, 1, and 2 samples, respectively. The tunable martensitic transformation temperature, enhanced field driving capacity, and large entropy change suggest that Mn48‑x V x Ni42Sn10 alloys have a potential for applications in magnetic cooling refrigeration. Project supported by the National Natural Science Foundation of China (Grant Nos. 51601092, 51571121, and 11604148), the Fundamental Research Funds for the Central Universities, China (Grant Nos. 30916011344 and 30916011345), the Fund Program for the Scientific Activities of Selected Returned Overseas Professionals in Shanxi Province, China, the Postdoctoral Science Foundation Funded Project (Grant No. 2016M591851), the Natural Science Foundation of Jiangsu Province, China (Grant Nos. BK20160833, 20160829, and 20140035), the Qing Lan Project of Jiangsu Province, the Priority Academic Program Development of Jiangsu Higher Education Institutions, and Shanxi Scholarship Council of China (Grant No. 2016-092).
Costes, Jean Pierre; Titos-Padilla, Silvia; Oyarzabal, Itziar; Gupta, Tulika; Duhayon, Carine; Rajaraman, Gopalan; Colacio, Enrique
2016-05-02
The new dinuclear Zn(II)-Dy(III) and trinuclear Zn(II)-Dy(III)-Zn(II) complexes of formula [(LZnBrDy(ovan) (NO3)(H2O)](H2O)·0.5(MeOH) (1) and [(L(1)ZnBr)2Dy(MeOH)2](ClO4) (3) (L and L(1) are the dideprotonated forms of the N,N'-2,2-dimethylpropylenedi(3-methoxysalicylideneiminato and 2-{(E)-[(3-{[(2E,3E)-3-(hydroxyimino)butan-2-ylidene ]amino}-2,2-dimethylpropyl)imino]methyl}-6-methoxyphenol Schiff base compartmental ligands, respectively) have been prepared and magnetostructurally characterized. The X-ray structure of 1 indicates that the Dy(III) ion exhibits a DyO9 coordination sphere, which is made from four O atoms coming from the compartmental ligand (two methoxy terminal groups and two phenoxido bridging groups connecting Zn(II) and Dy(III) ions), other four atoms belonging to the chelating nitrato and ovanillin ligands, and the last one coming to the coordinated water molecule. The structure of 3 shows the central Dy(III) ion surrounded by two L(1)Zn units, so that the Dy(III) and Zn(II) ions are linked by phenoxido/oximato bridging groups. The Dy ion is eight-coordinated by the six O atoms afforded by two L(1) ligands and two O atoms coming from two methanol molecules. Alternating current (AC) dynamic magnetic measurements of 1, 3, and the previously reported dinuclear [LZnClDy(thd)2] (2) complex (where thd = 2,2,6,6-tetramethyl-3,5-heptanedionato ligand) indicate single molecule magnet (SMM) behavior for all these complexes with large thermal energy barriers for the reversal of the magnetization and butterfly-shaped hysteresis loops at 2 K. Ab initio calculations on 1-3 show a pure Ising ground state for all of them, which induces almost completely suppressed quantum tunnelling magnetization (QTM), and thermally assisted quantum tunnelling magnetization (TA-QTM) relaxations via the first excited Kramers doublet, leading to large energy barriers, thus supporting the observation of SMM behavior. The comparison between the experimental and theoretical
Energy Technology Data Exchange (ETDEWEB)
Wójcik, Anna, E-mail: a.wojcik@imim.pl [Institute of Metallurgy and Materials Science, Polish Academy of Sciences, 25 Reymonta Street, 30-059 Kraków (Poland); Maziarz, Wojciech; Szczerba, Maciej J. [Institute of Metallurgy and Materials Science, Polish Academy of Sciences, 25 Reymonta Street, 30-059 Kraków (Poland); Sikora, Marcin [Academic Centre for Materials and Nanotechnology, AGH University of Science and Technology, Al. Mickiewicza 30, 30-059 Kraków (Poland); Dutkiewicz, Jan [Institute of Metallurgy and Materials Science, Polish Academy of Sciences, 25 Reymonta Street, 30-059 Kraków (Poland); Cesari, Eduard [Departament de Física, Universitat de les Illes Balears, Ctra. De Valldemossa, km 7.5, E-07122 Palma de Mallorca (Spain)
2016-07-15
Graphical abstract: - Highlights: • Fe substitution for Ni in Ni{sub 44}Co{sub 6}Mn{sub 39}Sn{sub 11} causes a drastic decrease of M{sub T} temperature. • The type of structure changes with increasing of iron (12M → 10M + L2{sub 1} → L2{sub 1}). • Content of Fe above 1 at.% has a negative influence on magneto-structural properties. - Abstract: Microstructure, martensitic transformation behavior and magnetic properties of Ni{sub 44−x}Fe{sub x}Co{sub 6}Mn{sub 39}Sn{sub 11} (x = 0, 1, 2 at.%) melt spun ribbons have been investigated. The influence of iron addition has been thoroughly studied by means of electron microscopy, X-ray diffraction and vibrating sample magnetometry. The results show that addition of 1 at.% of iron into quaternary Ni–Co–Mn–Sn Heusler alloy drastically decreases the martensitic transformation temperature by more than 100 K. Higher concentration of iron leads to complete suppression of martensitic transition. The structure of samples change from fully martensite (12 M) through mixed austenite-martensite (L2{sub 1} + 10 M) to fully austenite (L2{sub 1}) with increase of iron content. Addition of 1 at.% of iron leads to enhance magnetization of both austenitic and martensitic phases and also a small increase of Curie temperature occurs. The largest change of magnetic entropy under 15 kOe measured 2.9 and 0.65 J kg{sup −1} K{sup −1} for alloys where x = 0 and 1, respectively.
Energy Technology Data Exchange (ETDEWEB)
Hamann, Christine
2010-10-06
By the lateral modification of the magnetic properties of exchange-coupled NiFe/IrMn layers soft-magnetic layers were produced, which show both new static and dynamic properties. As lateral structuration methods hereby the localoxidation as well as ion implantation were applied. By means of thes procedures it has been succeeded to mould specific magnetic domain configurations with strp structure into the layers. In dependence of the structure orientation as well as strip period the remagnetization behavior as well as the magnetic-resonance frequency and damping of the layers could directly be modified. The new dynamical properties are hereby discussed in the framework of the coupling via dynamical charges and the direct affection of the effective field of the artificially inserted domain state. The presented results prove by this the large potential of the lateral magneto-structuration for the tuning of specifical static as well as dynamic properties of magnetically thin layers.
International Nuclear Information System (INIS)
Devarajan, U; Kannan, M; Thiyagarajan, R; Arumugam, S; Manivel Raja, M; Rama Rao, N V; Singh, Sanjay; Venkateshwarlu, D; Ganesan, V; Ohashi, M
2016-01-01
In the present work, the magnetocaloric and transport properties of Ni 2.2 Mn 0.72−x V x Ga 1.08 (x = 0.0, 0.04, 0.08, 0.12) magnetic shape memory alloys are investigated. The alloys show a coupled magnetostructural transition from paramagnetic austenite to ferromagnetic martensite in a composition range of 0 ⩽ x ⩽ 0.08. For higher V substitution (x = 0.12), the martensite transition is lower than the conventional ferromagnetic transition. Large magnetic entropy change values of about 12.4, 16.2 and 19 J kg −1 K −1 and corresponding refrigeration capacities of 60.6, 82.5, and 103 J kg −1 were observed for x = 0, 0.04 and 0.08 alloys, respectively. The above two parameters linearly increase with increasing magnetic field. The indirect adiabatic temperature change calculated from the heat capacity measurement is found to be at its maximum for x = 0.12 at H = 8 T. The magnetoresistance is observed to increase from 0% (x = 0.12) to 28% (x = 0) at the maximum field of 8 T. The Sommerfeld coefficients are almost the same for the parent and a V-doped sample, which reveals a low free electron density, and the Debye coefficients decrease with an increase in V doping, confirming the phenomenon of electron–phonon scattering. The critical exponents at second order magnetic transition for x = 0.12 are calculated as β = 0.482, γ = 1.056, δ = 3.021, which agrees closely with mean field theory. (paper)
Zhang, Yanhua; Regmi, Rajesh; Liu, Yi; Lawes, Gavin; Brock, Stephanie L
2014-07-22
Small changes in the synthesis of MnAs nanoparticles lead to materials with distinct behavior. Samples prepared by slow heating to 523 K (type-A) exhibit the characteristic magnetostructural transition from the ferromagnetic hexagonal (α) to the paramagnetic orthorhombic (β) phase of bulk MnAs at Tp = 312 K, whereas those prepared by rapid nucleation at 603 K (type-B) adopt the β structure at room temperature and exhibit anomalous magnetic properties. The behavior of type-B nanoparticles is due to P-incorporation (up to 3%), attributed to reaction of the solvent (trioctylphosphine oxide). P-incorporation results in a decrease in the unit cell volume (∼1%) and shifts Tp below room temperature. Temperature-dependent X-ray diffraction reveals a large region of phase-coexistence, up to 90 K, which may reflect small differences in Tp from particle-to-particle within the nearly monodisperse sample. The large coexistence range coupled to the thermal hysteresis results in process-dependent phase mixtures. As-prepared type-B samples exhibiting the β structure at room temperature convert to a mixture of α and β after the sample has been cooled to 77 K and rewarmed to room temperature. This change is reflected in the magnetic response, which shows an increased moment and a shift in the temperature hysteresis loop after cooling. The proportion of α present at room temperature can also be augmented by application of an external magnetic field. Both doped (type-B) and undoped (type-A) MnAs nanoparticles show significant thermal hysteresis narrowing relative to their bulk phases, suggesting that formation of nanoparticles may be an effective method to reduce thermal losses in magnetic refrigeration applications.
Czech Academy of Sciences Publication Activity Database
Magen, C.; Morellon, L.; Algarabel, P. A.; Ibarra, M. R.; Arnold, Zdeněk; Kamarád, Jiří; Lagrosso, T. A.; Schlager, D. L.; Pecharsky, V. K.; Tsokol, A. O.; Gschneidner, Jr., K. A.
2005-01-01
Roč. 72, č. 2 (2005), 024416/1-024416/7 ISSN 1098-0121 Institutional research plan: CEZ:AV0Z10100521 Keywords : magnetocaloric effect * magneto-structural transition * pressure effect * Curie temperature * magnetization Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 3.185, year: 2005
Gupta, Tulika; Rajeshkumar, Thayalan; Rajaraman, Gopalan
2014-07-28
Density functional studies have been performed on ten different {Gd(III)-radical} complexes exhibiting both ferro and antiferromagnetic exchange interaction with an aim to assess a suitable exchange-correlation functional within DFT formalism. This study has also been extended to probe the mechanism of magnetic coupling and to develop suitable magneto-structural correlations for this pair. Our method assessments reveal the following order of increasing accuracy for the evaluation of J values compared to experimental coupling constants: B(40HF)LYP X3LYP < B3LYP < B2PLYP. Grimme's double-hybrid functional is found to be superior compared to other functionals tested and this is followed very closely by the conventional hybrid B3LYP functional. At the basis set front, our calculations reveal that the incorporation of relativistic effect is important in these calculations and the relativistically corrected effective core potential (ECP) basis set is found to yield better Js compared to other methods. The supposedly empty 5d/6s/6p orbitals of Gd(III) are found to play an important role in the mechanism of magnetic coupling and different contributions to the exchange terms are probed using Molecular Orbital (MO) and Natural Bond Orbital (NBO) analysis. Magneto-structural correlations for Gd-O distances, Gd-O-N angles and Gd-O-N-C dihedral angles are developed where the bond angles as well as dihedral angle parameters are found to dictate the sign and strength of the magnetic coupling in this series.
Giant magnetostructural coupling in Gd{sub 2/3}Ca{sub 1/3}MnO{sub 3}
Energy Technology Data Exchange (ETDEWEB)
Correa, V F; Nieva, G; Haberkorn, N [Comision Nacional de Energia Atomica, Centro Atomico Bariloche, 8400 S. C. de Bariloche (Argentina); Saenger, N [Fachbereich Physik, Universitaet Konstanz, D-78457 Konstanz (Germany); Jorge, G, E-mail: victor.correa@cab.cnea.gov.a [Departamento de Fisica, FCEyN, Universidad de Buenos Aires (Argentina)
2009-05-01
We report high magnetic field magnetostructural studies on Gd{sub 2/3}Ca{sub 1/3}MnO{sub 3} single crystals. A giant linear magnetostrictive effect is observed in a wide temperature range (T < 120 K). Above 25 K a large hysteresis is seen reflecting the Mn magnetic moments ordering. At lower temperature (T < 15 K), a rather complicated field dependence arising from the competition between the Mn and Gd magnetic sublattices is observed. The relevance of the Gd ions in the low temperature behavior is further corroborated by specific heat experiments.
Entropy change at the magnetostructural transition in RCo2(R=Dy,Ho,Er)
International Nuclear Information System (INIS)
Herrero-Albillos, J.; Bartolome, F.; Garcia, L.M.; Casanova, F.; Labarta, A.; Batlle, X.
2006-01-01
Differential scanning calorimetry under applied magnetic field has been used to characterize the magnetocaloric effect in ErCo 2 , HoCo 2 , and DyCo 2 . The entropy change ΔS at the first-order magnetostructural transition present in these materials has been studied by inducing the transition; sweeping the temperature at a constant field and sweeping the field at a constant temperature. The corresponding values of ΔS differ significantly due to the broadness of the transition, i.e. the initial and final states involved when the transition is field or temperature induced are different. In the field-induced case, the additional work done by the magnetic field extending through the region in which the transition spread accounts roughly for the observed difference
Energy Technology Data Exchange (ETDEWEB)
Dubenko, Igor [Department of Physics, Southern Illinois University, Carbondale, IL 62901 (United States); Granovsky, Alexander [Faculty of Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Lahderanta, Erkki [Lappeenranta University of Technology, 53851 (Finland); Kashirin, Maxim; Makagonov, Vladimir [Voronezh State Technical University, Voronezh 394026 (Russian Federation); Aryal, Anil; Quetz, Abdiel; Pandey, Sudip [Department of Physics, Southern Illinois University, Carbondale, IL 62901 (United States); Rodionov, Igor [Faculty of Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Samanta, Tapas; Stadler, Shane [Department of Physics & Astronomy, Louisiana State University, Baton Rouge, LA 70803 (United States); Mazumdar, Dipanjan, E-mail: dmazumdar@siu.edu [Department of Physics, Southern Illinois University, Carbondale, IL 62901 (United States); Ali, Naushad [Department of Physics, Southern Illinois University, Carbondale, IL 62901 (United States)
2016-03-01
The crystal structure, magnetic and transport properties, including resistivity and thermopower, of Ni{sub 50}Mn{sub 18.75}Cu{sub 6.25}Ga{sub 25} and Ni{sub 49.80}Mn{sub 34.66}In{sub 15.54} Heusler alloys were studied in the (10–400) K temperature interval. We show that their physical properties are remarkably different, thereby pointing to different origin of their magnetostructural transition (MST). A Seebeck coefficient (S) was found to pass minimum of about −20 µV/K in respect of temperature for both compounds. It was shown that MST observed for both compounds results in jump-like changes in S for Ga-based compound and jump in resistivity of about 20 and 200 µΩ cm for Ga and In –based compounds, respectively. The combined analyzes of the present results with that from literature show that the density of states at the Fermi level does not change strongly at the MST in the case of Ni–Mn–In alloys as compared to that of Ni–Mn–Ga. - Graphical abstract: Temperature dependencies of resistivity for Ni{sub 50}Mn{sub 18.75}Cu{sub 6.25}Ga{sub 25} and Ni{sub 49.80}Mn{sub 34.66}In{sub 15.54} obtained on heating (open symbols) and cooling (closed symbols). Arrows indicate the temperature of direct (T{sub M}) and inverse (T{sub A}) martensitic transitions and ferromagnetic ordering of the austenitic (T{sub C}) and martensitic (T{sub CM}) phases. The T{sub CM}=T{sub A}/T{sub M} in the case of Ga-based alloy. - Highlights: • Magnetostructural transitions (MST) in two compounds with same parent material. • The figure exemplifies how sensitive MST properties are to the density of states. • Proper understanding is required for utilizing these multifunctional materials.
International Nuclear Information System (INIS)
Sánchez-Alarcos, V.; Pérez-Landazábal, J.I.; Recarte, V.; Lucia, I.; Vélez, J.; Rodríguez-Velamazán, J.A.
2013-01-01
The influence of high-temperature thermal treatments on the martensitic transformation and the magnetic properties of Ni–Mn–Sn and Ni–Mn–Sb metamagnetic shape memory alloys have been investigated by calorimetric and magnetic measurements. Contrary to Ni–Mn–Ga and Ni–Mn–In systems, the martensitic transformation and Curie temperatures of Ni–Mn–Sn and Ni–Mn–Sb alloys are found to be unaffected by the increasing quenching temperature. Neutron diffraction measurements confirm the null effect of quenching on the next-nearest-neighbors atomic order due to the negligible L2 1 atomic disorder achieved with high-temperature annealings. The analysis of long-range order also suggests that no L2 1 –B2 ordering transition takes place in the studied alloys, thus indicating an unusually high stability of the L2 1 structure. The obtained results show that the magnetostructural properties of Ni–Mn–Sn and Ni–Mn–Sb alloys cannot be properly tuned by means of standard thermal treatments
Magneto-structural correlations in trinuclear Cu(II) complexes: a density functional study
Rodríguez-Forteá, A; Alvarez, S; Centre-De Recera-En-Quimica-Teorica; Alemany, P A; Centre-De Recera-En-Quimica-Teorica
2003-01-01
Density functional theoretical methods have been used to study magneto-structural correlations for linear trinuclear hydroxo-bridged copper(II) complexes. The nearest-neighbor exchange coupling constant shows very similar trends to those found earlier for dinuclear compounds for which the Cu-O-Cu angle and the out of plane displacement of the hydrogen atoms at the bridge are the two key structural factors that determine the nature of their magnetic behavior. Changes in these two parameters can induce variations of over 1000 cm sup - sup 1 in the value of the nearest-neighbor coupling constant. On the contrary, coupling between next-nearest neighbors is found to be practically independent of structural changes with a value for the coupling constant of about -60 cm sup - sup 1. The magnitude calculated for this coupling constant indicates that considering its value to be negligible, as usually done in experimental studies, can lead to considerable errors, especially for compounds in which the nearest-neighbor c...
Energy Technology Data Exchange (ETDEWEB)
Gnutek, P. [Modeling in Spectroscopy Group, Institute of Physics, West Pomeranian University of Technology Szczecin, Al. Piastów 17, 70-310 Szczecin (Poland); Açıkgöz, M., E-mail: macikgoz@bahcesehir.edu.tr [Faculty of Arts and Sciences, Bahcesehir University, Beşiktaş, 34353 Istanbul (Turkey); Rudowicz, C. [Modeling in Spectroscopy Group, Institute of Physics, West Pomeranian University of Technology Szczecin, Al. Piastów 17, 70-310 Szczecin (Poland)
2015-01-15
Three approaches are employed to study magnetostructural correlations for the 3d{sup 8}({sup 3}A{sub 2} state) ions at orthorhombic sites in crystals: (i) the higher-order perturbation theory (PT) of the microscopic spin Hamiltonian (MSH) parameters, (ii) the crystal field (CF) analysis (CFA) within all 3d{sup 8} states combined with the superposition model (SPM) calculations of CF parameters, and (iii) the second-order PT of MSH parameters. A comparative study is carried out to assess the merit of each modeling approach. These approaches enable predictions of the orthorhombic zero-field splitting parameters (ZFSPs) for the 3d{sup 8} ions at orthorhombic sites. Hence, correlation of the magnetic and spectroscopic properties with the structural ones may be considered. The approach (i) and (iii) take into account only the spin–orbit coupling (SOC) and a limited set of low lying states. Analysis of the expressions used in the approach (i) reveals discrepancies concerning: the sign of the SOC parameter, the cubic crystal field parameter Dq, the energy levels sequence, and numerical errors, which diminish its reliability. The distinction between the first- and second-kind orthorhombic symmetry is also elucidated. The approaches (i)–(iii) are applied for Ni{sup 2+} (S=1) ions in the Haldane gap systems Y{sub 2}BaNiO{sub 5} and Nd{sub 2}BaNiO{sub 5}. The contributions to the ZFSPs due to the spin–spin and spin–other–orbit interactions considered using the approach (ii) are found nearly insignificant as compared with the dominant SOC ones. The results indicate that the approach (i)—corrected and (iii) may be employed only as an approximation. The approach (ii) together with the SPM/CFP modeling appear to be preferable and more reliable tools to study magnetostructural correlations and thus spectroscopic and magnetic properties of the 3d{sup 8}({sup 3}A{sub 2} state) ions at orthorhombic sites in crystals. - Highlights: • Magnetostructural correlations for 3d
Energy Technology Data Exchange (ETDEWEB)
Rekha, G. [Department of Physics, College of Engineering Guindy, Anna University, Sardar Patel Road, Chennai 600025 (India); Tholkappiyan, R. [Department of Physics, College of Engineering Guindy, Anna University, Sardar Patel Road, Chennai 600025 (India); Department of Physics, College of Science, UAE University, Al-Ain 15551 (United Arab Emirates); Vishista, K., E-mail: raovishista@gmail.com [Department of Physics, College of Engineering Guindy, Anna University, Sardar Patel Road, Chennai 600025 (India); Hamed, Fathalla [Department of Physics, College of Science, UAE University, Al-Ain 15551 (United Arab Emirates)
2016-11-01
Highlights: • Garnet type Dy{sub 3}Fe{sub 5-x}Mn{sub x}O{sub 12} (x = 0–0.06) nanoparticles of 88.4–86.8 nm were synthesized by hydrothermal method. • The Dy, Mn, Fe and O elements in the ferrites were confirmed from XPS. • The multiple oxidation states of Fe and Mn ions, bonding energy and cationic distributions of the samples were examined by XPS. • The magnetic property shows ferromagnetic behavior from VSM technique. • The results from these studies are correlated with respect to Mn dopant. - Abstract: Dysprosium iron garnets are of scientific importance because of the wide range of magnetic properties that can be obtained in substituting dysprosium by a rare earth metal. In the present work, the effect of Mn substitution on magnetostructural changes in dysprosium ferrite nanoparticles is studied. Highly crystalline pure and Mn doped dysprosium ferrite nanoparticles were synthesized by hydrothermal method. The samples were calcined at 1100 °C for 2 h in air atmosphere which is followed by characterization using XRD, FT-IR analysis, SEM, XPS and VSM. The average crystallite size of synthesized samples were calculated by X-ray diffraction falls in the range of 88.4–86.8 nm and was found to be in cubic garnet structure. For further investigation of the structure and corresponding changes in the tetrahedral and octahedral stretching vibrational bonds, FT-IR was used. The synthesized samples consist of multiple oxidation (Fe{sup 3+} and Fe{sup 2+}) states for Fe ions and (Mn{sup 3+} and Mn{sup 2+}) Mn ions analyzed in three ways of Fe 2p and Mn 2p spectra from the XPS analysis. With respect to Mn dopant in Dy{sub 3}Fe{sub 5}O{sub 12}, the cationic distributions of elements were discussed from high resolution XPS spectra by peak position and shift, area, width. To find out the porous/void surface morphology of the sample, scanning electron microscopy was used. From XPS analysis, the presence of elements (Dy, Mn, Fe and O) and their composition in the
The low-temperature magnetostructure and magnetic field response of Pr0.9Ca0.1MnO3
DEFF Research Database (Denmark)
Tikkanen, J.; Frontzek, M.; Hergert, W.
2016-01-01
phase separation model of manganites to the material under discussion despite its very low Ca doping level in the context of the model. In the light of the new data, we also conclude that the low temperature magnetic moment of Pr must be ca. 300% larger than previously thought in this material, close...... calculations. Particular emphasis was placed on determining the presence of nanoscale magnetic phase separation. Previously published results of a canted A-AFM average ground state were reproduced to a good precision both experimentally and theoretically, and complemented by investigating the effects...... of an applied magnetic field of 2.7 T on the magnetostructure. Explicit evidence of nanoscale magnetic clusters in the material was obtained based on high-resolution neutron diffractograms. Along with several supporting arguments, we present this finding as a justification for extending the nanoscale magnetic...
Dynamic mechanical properties of buffer material
International Nuclear Information System (INIS)
Takaji, Kazuhiko; Taniguchi, Wataru
1999-11-01
The buffer material is expected to maintain its low water permeability, self-sealing properties, radionuclides adsorption and retardation properties, thermal conductivity, chemical buffering properties, overpack supporting properties, stress buffering properties, etc. over a long period of time. Natural clay is mentioned as a material that can relatively satisfy above. Among the kinds of natural clay, bentonite when compacted is superior because (i) it has exceptionally low water permeability and properties to control the movement of water in buffer, (ii) it fills void spaces in the buffer and fractures in the host rock as it swells upon water uptake, (iii) it has the ability to exchange cations and to adsorb cationic radioelements. In order to confirm these functions for the purpose of safety assessment, it is necessary to evaluate buffer properties through laboratory tests and engineering-scale tests, and to make assessments based on the ranges in the data obtained. This report describes the procedures, test conditions, results and examinations on the buffer material of dynamic triaxial tests, measurement of elastic wave velocity and liquefaction tests that aim at getting hold of dynamic mechanical properties. We can get hold of dependency on the shearing strain of the shearing modulus and hysteresis damping constant, the application for the mechanical model etc. by dynamic triaxial tests, the acceptability of maximum shearing modulus obtained from dynamic triaxial tests etc. by measurement of elastic wave velocity and dynamic strength caused by cyclic stress etc. by liquefaction tests. (author)
Zarkevich, Nikolai A.; Johnson, Duane D.
2015-03-01
Materials under pressure may exhibit critical electronic and structural transitions that affect equation of states, as known for superconductors and the magneto-structural transformations of iron with both geophysical and planetary implications. While experiments often use constant-pressure (diamond-anvil cell, DAC) measurements, many theoretical results address a constant-volume transitions, which avoid issues with magnetic collapse but cannot be directly compared to experiment. We establish a modified solid-state nudge elastic band (MSS-NEB) method to handle magnetic systems that may exhibit moment (and volume) collapse during transformation. We apply it to the pressure-induced transformation in iron between the low-pressure body-centered cubic (bcc) and the high-pressure hexagonal close-packed (hcp) phases, find the bcc-hcp equilibrium coexistence pressure and a transitional pathway, and compare to shock and DAC experiments. We use methods developed with support by the U.S. Department of Energy (DE-FG02-03ER46026 and DE-AC02-07CH11358). Ames Laboratory is operated for the DOE by Iowa State University under contract DE-AC02-07CH11358.
Structural and dynamical properties of Yukawa balls
International Nuclear Information System (INIS)
Block, D; Kroll, M; Arp, O; Piel, A; Kaeding, S; Ivanov, Y; Melzer, A; Henning, C; Baumgartner, H; Ludwig, P; Bonitz, M
2007-01-01
To study the structural and dynamical properties of finite 3D dust clouds (Yukawa balls) new diagnostic tools have been developed. This contribution describes the progress towards 3D diagnostics for measuring the particle positions. It is shown that these diagnostics are capable of investigating the structural and dynamical properties of Yukawa balls and gaining insight into their basic construction principles
Rajaraman, Gopalan; Totti, Federico; Bencini, Alessandro; Caneschi, Andrea; Sessoli, Roberta; Gatteschi, Dante
2009-05-07
Density functional calculations have been performed on a [Gd(iii)Cu(ii)] complex [L(1)CuGd(O(2)CCF(3))(3)(C(2)H(5)OH)(2)] () (where L(1) is N,N'-bis(3-ethoxy-salicylidene)-1,2-diamino-2-methylpropanato) with an aim of assessing a suitable functional within the DFT formalism to understand the mechanism of magnetic coupling and also to develop magneto-structural correlations. Encouraging results have been obtained in our studies where the application of B3LYP on the crystal structure of yields a ferromagnetic J value of -5.8 cm(-1) which is in excellent agreement with the experimental value of -4.42 cm(-1) (H = JS(Gd).S(Cu)). After testing varieties of functional for the method assessment we recommend the use of B3LYP with a combination of an effective core potential basis set. For all electron basis sets the relativistic effects should be incorporated either via the Douglas-Kroll-Hess (DKH) or zeroth-order regular approximation (ZORA) methods. A breakdown approach has been adopted where the calculations on several model complexes of have been performed. Their wave functions have been analysed thereafter (MO and NBO analysis) in order to gain some insight into the coupling mechanism. The results suggest, unambiguously, that the empty Gd(iii) 5d orbitals have a prominent role on the magnetic coupling. These 5d orbitals gain partial occupancy via Cu(ii) charge transfer as well as from the Gd(iii) 4f orbitals. A competing 4f-3d interaction associated with the symmetry of the complex has also been observed. The general mechanism hence incorporates both contributions and sets forth rather a prevailing mechanism for the 3d-4f coupling. The magneto-structural correlations reveal that there is no unique parameter which the J values are strongly correlated with, but an exponential relation to the J value found for the O-Cu-O-Gd dihedral angle parameter is the most credible correlation.
Compound speckles and their statistical and dynamical properties
DEFF Research Database (Denmark)
Hanson, Steen Grüner; Jakobsen, Michael Linde; Skov Hansen, Rene
2008-01-01
Two issues will be treated in this presentation, both focusing on gaining a deeper understanding of dynamic speckles, aiming at the use for probing dynamical properties of scattering structures. The first issue to be addressed is the dynamics of speckles arising from illuminating a solid surface...
Thermodynamical and dynamical properties of charged BTZ black holes
Energy Technology Data Exchange (ETDEWEB)
Tang, Zi-Yu; Wang, Bin [Shanghai Jiao Tong University, Department of Physics and Astronomy, Center for Astronomy and Astrophysics, Shanghai (China); Zhang, Cheng-Yong [Peking University, Center for High-Energy Physics, Beijing (China); Kord Zangeneh, Mahdi [Shanghai Jiao Tong University, Department of Physics and Astronomy, Center for Astronomy and Astrophysics, Shanghai (China); Shahid Chamran University of Ahvaz, Physics Department, Faculty of Science, Ahvaz (Iran, Islamic Republic of); Research Institute for Astronomy and Astrophysics of Maragha (RIAAM)-Maragha, P. O. Box: 55134-441, Maragha (Iran, Islamic Republic of); Shiraz University, Physics Department and Biruni Observatory, College of Sciences, Shiraz (Iran, Islamic Republic of); Saavedra, Joel [Pontificia Universidad Catolica de Valparaiso, Instituto de Fisica, Valparaiso (Chile)
2017-06-15
We investigate the spacetime properties of BTZ black holes in the presence of the Maxwell field and Born-Infeld field and find rich properties in the spacetime structures when the model parameters are varied. Employing Landau-Lifshitz theory, we examine the thermodynamical phase transition in the charged BTZ black holes. We further study the dynamical perturbation in the background of the charged BTZ black holes and find different properties in the dynamics when the thermodynamical phase transition occurs. (orig.)
Dynamical properties of magnetized two-dimensional one-component plasma
Dubey, Girija S.; Gumbs, Godfrey; Fessatidis, Vassilios
2018-05-01
Molecular dynamics simulation are used to examine the effect of a uniform perpendicular magnetic field on a two-dimensional interacting electron system. In this simulation we include the effect of the magnetic field classically through the Lorentz force. Both the Coulomb and the magnetic forces are included directly in the electron dynamics to study their combined effect on the dynamical properties of the 2D system. Results are presented for the velocity autocorrelation function and the diffusion constants in the presence and absence of an external magnetic field. Our simulation results clearly show that the external magnetic field has an effect on the dynamical properties of the system.
Structure, thermodynamics, and dynamical properties of supercooled liquids
International Nuclear Information System (INIS)
Kambayashi, Shaw
1992-12-01
The equilibrium properties of supercooled liquids with repulsive soft-sphere potentials, u(r) = ε(σ/r) n , have been obtained by solving the integral equation of the theory of liquids and by performing constant-temperature molecular dynamics (MD) simulations. A thermodynamically consistent approximation, proposed recently by Rogers and Young (RY), has been examined for the supercooled soft-sphere fluids. Then, a new approximation for the integral equation, called MHNCS (modified hypernetted-chain integral equation for highly supercooled soft-sphere fluids) approximation, is proposed. The solution of the MHNCS integral equation for highly supercooled liquid states agrees well with the results of computer simulations. The MHNCS integral equation has also been applied for binary soft-sphere mixtures. Dynamical properties of soft-sphere fluids have been investigated by molecular dynamics (MD) simulations. The reduced diffusion constant is found to be insensitive to the choice of the softness of the potential. On the other hand, the spectrum of the velocity autocorrelation function shows a pronounced dependence on the softness of the potential. These significant dynamical properties dependent on the softness parameter (n) are consistent to dynamical behavior observed in liquid alkali metals and liquefied inert gases. The self-part of the density-density autocorrelation function obtained shows a clear nonexponential decay in intermediate time, as the liquid-glass transition is approached. (J.P.N.) 105 refs
Static and dynamic biomechanical properties of the regenerating rabbit Achilles tendon.
Nagasawa, Koji; Noguchi, Masahiko; Ikoma, Kazuya; Kubo, Toshikazu
2008-07-01
Since tendons show viscoelastic behavior, dynamic viscoelastic properties should be assessed in addition to static biomechanical properties. We evaluated differences between static and dynamic biomechanical properties of the regenerating rabbit Achilles tendon following tenotomy. At 3, 6, or 12 weeks after right Achilles tenotomy, the right (regenerating) and left (control) tendons were collected with the calcaneus from 49 rabbits. A unidirectional failure test and a dynamic viscoelastic test were conducted. Tensile strength and Young's modulus (static biomechanical properties) in the regenerating group at Week 6 were significantly greater than at Week 3, while at Week 12, these were significantly greater than at Week 6. However, even at Week 12, both parameters were less than in the control group. The value of tan delta represents dynamic viscoelasticity, a smaller tan delta indicates greater elasticity. tan delta for the regenerating group was significantly greater than for the control group at Week 3, but regenerating and control groups did not significantly differ at Week 6. No marked change was seen from Weeks 6 to 12 in the regenerating group, and no significant difference in tan delta was evident between the regenerating and control groups at Week 12. Dynamic biomechanical properties of regenerating rabbit Achilles tendons may improve more rapidly than static biomechanical properties. Ability to tolerate dynamic movement in the healing Achilles tendon may improve more rapidly than ability to withstand static stresses.
Emergent Properties in Natural and Artificial Dynamical Systems
Aziz-Alaoui, M.A
2006-01-01
An important part of the science of complexity is the study of emergent properties arising through dynamical processes in various types of natural and artificial systems. This is the aim of this book, which is the outcome of a discussion meeting within the first European conference on complex systems. It presents multidisciplinary approaches for getting representations of complex systems and using different methods to extract emergent structures. This carefully edited book studies emergent features such as self organization, synchronization, opening on stability and robustness properties. Invariant techniques are presented which can express global emergent properties in dynamical and in temporal evolution systems. This book demonstrates how artificial systems such as a distributed platform can be used for simulation used to search emergent placement during simulation execution.
Dynamical properties of the Rabi model
International Nuclear Information System (INIS)
Hu, Binglu; Zhou, Huili; Chen, Shujie; Xianlong, Gao; Wang, Kelin
2017-01-01
We study the dynamical properties of the quantum Rabi model using a systematic expansion method. Based on the observation that the parity symmetry of the Rabi model is kept during evolution of the states, we decompose the initial state and the time-dependent one into positive and negative parity parts expanded by superposition of the coherent states. The evolutions of the corresponding positive and the negative parities are obtained, in which the expansion coefficients in the dynamical equations are known from the derived recurrence relation. (paper)
Evolution properties of the community members for dynamic networks
Yang, Kai; Guo, Qiang; Li, Sheng-Nan; Han, Jing-Ti; Liu, Jian-Guo
2017-03-01
The collective behaviors of community members for dynamic social networks are significant for understanding evolution features of communities. In this Letter, we empirically investigate the evolution properties of the new community members for dynamic networks. Firstly, we separate data sets into different slices, and analyze the statistical properties of new members as well as communities they joined in for these data sets. Then we introduce a parameter φ to describe community evolution between different slices and investigate the dynamic community properties of the new community members. The empirical analyses for the Facebook, APS, Enron and Wiki data sets indicate that both the number of new members and joint communities increase, the ratio declines rapidly and then becomes stable over time, and most of the new members will join in the small size communities that is s ≤ 10. Furthermore, the proportion of new members in existed communities decreases firstly and then becomes stable and relatively small for these data sets. Our work may be helpful for deeply understanding the evolution properties of community members for social networks.
Stochastic dynamics of penetrable rods in one dimension: Entangled dynamics and transport properties
Energy Technology Data Exchange (ETDEWEB)
Craven, Galen T.; Popov, Alexander V.; Hernandez, Rigoberto, E-mail: hernandez@chemistry.gatech.edu [Center for Computational Molecular Science and Technology, School of Chemistry and Biochemistry, Georgia Institute of Technology, Atlanta, Georgia 30332-0400 (United States)
2015-04-21
The dynamical properties of a system of soft rods governed by stochastic hard collisions (SHCs) have been determined over a varying range of softness using molecular dynamics simulations in one dimension and analytic theory. The SHC model allows for interpenetration of the system’s constituent particles in the simulations, generating overlapping clustering behavior analogous to the spatial structures observed in systems governed by deterministic bounded potentials. Through variation of an assigned softness parameter δ, the limiting ranges of intermolecular softness are bridged, connecting the limiting ensemble behavior from hard to ideal (completely soft). Various dynamical and structural observables are measured from simulation and compared to developed theoretical values. The spatial properties are found to be well predicted by theories developed for the deterministic penetrable-sphere model with a transformation from energetic to probabilistic arguments. While the overlapping spatial structures are complex, the dynamical properties can be adequately approximated through a theory built on impulsive interactions with Enskog corrections. Our theory suggests that as the softness of interaction is varied toward the ideal limit, correlated collision processes are less important to the energy transfer mechanism, and Markovian processes dominate the evolution of the configuration space ensemble. For interaction softness close to hard limit, collision processes are highly correlated and overlapping spatial configurations give rise to entanglement of single-particle trajectories.
Measure theoretical approach to recurrent properties for quantum dynamics
International Nuclear Information System (INIS)
Otobe, Yoshiki; Sasaki, Itaru
2011-01-01
Poincaré's recurrence theorem, which states that every Hamiltonian dynamics enclosed in a finite volume returns to its initial position as close as one wishes, is a mathematical basis of statistical mechanics. It is Liouville's theorem that guarantees that the dynamics preserves the volume on the state space. A quantum version of Poincaré's theorem was obtained in the middle of the 20th century without any volume structures of the state space (Hilbert space). One of our aims in this paper is to establish such properties of quantum dynamics from an analog of Liouville's theorem, namely, we will construct a natural probability measure on the Hilbert space from a Hamiltonian defined on the space. Then we will show that the measure is invariant under the corresponding Schrödinger flow. Moreover, we show that the dynamics naturally causes an infinite-dimensional Weyl transformation. It also enables us to discuss the ergodic properties of such dynamics. (paper)
Measure theoretical approach to recurrent properties for quantum dynamics
Energy Technology Data Exchange (ETDEWEB)
Otobe, Yoshiki [Department of Mathematical Sciences, Shinshu University, Asahi 3-1-1, Matsumoto 390-8621 (Japan); Sasaki, Itaru, E-mail: otobe@math.shinshu-u.ac.jp, E-mail: isasaki@shinshu-u.ac.jp [Fiber-Nanotech Young Researcher Empowerment Center, Shinshu University, Asahi 3-1-1, Matsumoto 390-8621 (Japan)
2011-11-18
Poincare's recurrence theorem, which states that every Hamiltonian dynamics enclosed in a finite volume returns to its initial position as close as one wishes, is a mathematical basis of statistical mechanics. It is Liouville's theorem that guarantees that the dynamics preserves the volume on the state space. A quantum version of Poincare's theorem was obtained in the middle of the 20th century without any volume structures of the state space (Hilbert space). One of our aims in this paper is to establish such properties of quantum dynamics from an analog of Liouville's theorem, namely, we will construct a natural probability measure on the Hilbert space from a Hamiltonian defined on the space. Then we will show that the measure is invariant under the corresponding Schroedinger flow. Moreover, we show that the dynamics naturally causes an infinite-dimensional Weyl transformation. It also enables us to discuss the ergodic properties of such dynamics. (paper)
Dynamic mechanical properties of toughened polyamide composites
International Nuclear Information System (INIS)
Alsewailem, Fares D.
2008-01-01
The effect of incorporating thermoplastic rubber on the dynamic mechanical properties, storage and loss moduli, of virgin and recycled glass-fiber-reinforced polyamide 66 has been investigated in this study. Styrene-Ethylene-Styrene and Ethylene-Propylene grafted with maleic anhydride were used as elastomers for toughening. Dynamic mechanical properties of the composites were examined by the rotational rhometry. Shear storage and loss moduli of recycled and virgin materials were measured against frequency. Also the variation of storage modulus of the virgin composites was measured against temperatures by conducting a series of torsion tests. Both dynamic storage and loss moduli of the composites were found to increase with increasing glass fiber and rubber contents. Recycled composites had lower values of dynamic modulus compared that of virgin composites; however by proper combining of fiber and rubber into the recycled material, its modulus fairly matches that of the virgin material. Addition of rubber to virgin composites causes a reduction in G' as temperature increases. Rubber, which acts as a stress concentrator, had a major effect on minimizing the overall modulus of the composites. The in G' versus temperature has been observed for all composites: however the temperature at which the transition G' occurs decreases with increasing rubber content. (author)
Directory of Open Access Journals (Sweden)
G.M. Bhuiyan
2012-10-01
Full Text Available Several static and dynamic properties of liquid Cu, Ag and Au at thermodynamic states near their respective melting points, have been evaluated by means of the orbital free ab-initio molecular dynamics simulation method. The calculated static structure shows good agreement with the available X-ray and neutron diffraction data. As for the dynamic properties, the calculated dynamic structure factors point to the existence of collective density excitations along with a positive dispersion for l-Cu and l-Ag. Several transport coefficients have been obtained which show a reasonable agreement with the available experimental data.
OPTICAL AND DYNAMIC PROPERTIES OF UNDOPED AND DOPED SEMICONDUCTOR NANOSTRUCTURES
Energy Technology Data Exchange (ETDEWEB)
Grant, C D; Zhang, J Z
2007-09-28
This chapter provides an overview of some recent research activities on the study of optical and dynamic properties of semiconductor nanomaterials. The emphasis is on unique aspects of these properties in nanostructures as compared to bulk materials. Linear, including absorption and luminescence, and nonlinear optical as well as dynamic properties of semiconductor nanoparticles are discussed with focus on their dependence on particle size, shape, and surface characteristics. Both doped and undoped semiconductor nanomaterials are highlighted and contrasted to illustrate the use of doping to effectively alter and probe nanomaterial properties. Some emerging applications of optical nanomaterials are discussed towards the end of the chapter, including solar energy conversion, optical sensing of chemicals and biochemicals, solid state lighting, photocatalysis, and photoelectrochemistry.
Strain-dependent dynamic compressive properties of magnetorheological elastomeric foams
Wereley, Norman M.; Perez, Colette; Choi, Young T.
2018-05-01
This paper addresses the strain-dependent dynamic compressive properties (i.e., so-called Payne effect) of magnetorheological elastomeric foams (MREFs). Isotropic MREF samples (i.e., no oriented particle chain structures), fabricated in flat square shapes (nominal size of 26.5 mm x 26.5 mm x 9.5 mm) were synthesized by randomly dispersing micron-sized iron oxide particles (Fe3O4) into a liquid silicone foam in the absence of magnetic field. Five different Fe3O4 particle concentrations of 0, 2.5, 5.0, 7.5, and 10 percent by volume fraction (hereinafter denoted as vol%) were used to investigate the effect of particle concentration on the dynamic compressive properties of the MREFs. The MREFs were sandwiched between two multi-pole flexible plate magnets in order to activate the magnetorheological (MR) strengthening effect. Under two different pre-compression conditions (i.e., 35% and 50%), the dynamic compressive stresses of the MREFs with respect to dynamic strain amplitudes (i.e., 1%-10%) were measured by using a servo-hydraulic testing machine. The complex modulus (i.e., storage modulus and loss modulus) and loss factors of the MREFs with respect to dynamic strain amplitudes were presented as performance indices to evaluate their strain-dependent dynamic compressive behavior.
Strain-dependent dynamic compressive properties of magnetorheological elastomeric foams
Directory of Open Access Journals (Sweden)
Norman M. Wereley
2018-05-01
Full Text Available This paper addresses the strain-dependent dynamic compressive properties (i.e., so-called Payne effect of magnetorheological elastomeric foams (MREFs. Isotropic MREF samples (i.e., no oriented particle chain structures, fabricated in flat square shapes (nominal size of 26.5 mm x 26.5 mm x 9.5 mm were synthesized by randomly dispersing micron-sized iron oxide particles (Fe3O4 into a liquid silicone foam in the absence of magnetic field. Five different Fe3O4 particle concentrations of 0, 2.5, 5.0, 7.5, and 10 percent by volume fraction (hereinafter denoted as vol% were used to investigate the effect of particle concentration on the dynamic compressive properties of the MREFs. The MREFs were sandwiched between two multi-pole flexible plate magnets in order to activate the magnetorheological (MR strengthening effect. Under two different pre-compression conditions (i.e., 35% and 50%, the dynamic compressive stresses of the MREFs with respect to dynamic strain amplitudes (i.e., 1%-10% were measured by using a servo-hydraulic testing machine. The complex modulus (i.e., storage modulus and loss modulus and loss factors of the MREFs with respect to dynamic strain amplitudes were presented as performance indices to evaluate their strain-dependent dynamic compressive behavior.
Dynamic properties of energy affordability measures
International Nuclear Information System (INIS)
Heindl, Peter; Schuessler, Rudolf
2015-01-01
Measures of affordability and of fuel poverty are applied in practice to assess the affordability of energy services, for example, or of water or housing. The extensive body of literature on affordability measures has little overlap with the existing literature on poverty measurement. A comprehensive assessment of the response of affordability measures as a result of changes in the distribution of income or expenditure (the dynamic properties) is missing. This paper aims to fill this gap by providing a conceptual discussion on the ‘dynamics’ of both energy affordability measures and fuel poverty measures. Several types of measures are examined in a microsimulation framework. Our results indicate that some measures exhibit odd dynamic behavior. This includes measures used in practice, such as the low income/high cost measure and the double median of expenditure share indicator. Odd dynamic behavior causes the risk of drawing false policy recommendations from the measures. Thus, an appropriate response of affordability measures to changes in relevant variables is a prerequisite for defining meaningful measures that inform about affordability or deprivation in certain domains of consumption. - Highlights: • We investigate changes in fuel poverty measures as result from changes in income and expenditure. • More generally, we investigate dynamic behavior of affordability measures using microsimulation. • We propose axioms regarding dynamic behavior of affordability measures. • Some measures which are used in practice show unintuitive dynamic behavior. • Inappropriate dynamic behavior causes a risk of false policy implications.
Characterization of dynamic properties of ballistic clay
Carton, E.P.; Roebroeks, G.H.J.J.; Broos, J.P.F.; Halls, V.; Zheng, J.
2014-01-01
In order use material models in (numerical) calculations, the mechanical properties of all materials involved should be known. At TNO an indirect method to determine the dynamic flow stress of materials has been generated by a combination of ballistic penetration tests with an energy-based
Magnetostructural study of iron sucrose
International Nuclear Information System (INIS)
Gutierrez, Lucia; Puerto Morales, Maria del; Jose Lazaro, Francisco
2005-01-01
Magnetic and structural analyses have been performed on an iron sucrose complex used as a haematinic agent. The system contains two-line ferrihydrite particles of about 5 nm that are superparamagnetic above approximately 50 K. The observed low-temperature magnetic dynamics of this compound is closer to simple models than in the case of other iron-containing drugs for intravenous use like iron dextran
Static and dynamic properties of smoothed dissipative particle dynamics
Alizadehrad, Davod; Fedosov, Dmitry A.
2018-03-01
In this paper, static and dynamic properties of the smoothed dissipative particle dynamics (SDPD) method are investigated. We study the effect of method parameters on SDPD fluid properties, such as structure, speed of sound, and transport coefficients, and show that a proper choice of parameters leads to a well-behaved and accurate fluid model. In particular, the speed of sound, the radial distribution function (RDF), shear-thinning of viscosity, the mean-squared displacement (〈R2 〉 ∝ t), and the Schmidt number (Sc ∼ O (103) - O (104)) can be controlled, such that the model exhibits a fluid-like behavior for a wide range of temperatures in simulations. Furthermore, in addition to the consideration of fluid density variations for fluid compressibility, a more challenging test of incompressibility is performed by considering the Poisson ratio and divergence of velocity field in an elongational flow. Finally, as an example of complex-fluid flow, we present the applicability and validity of the SDPD method with an appropriate choice of parameters for the simulation of cellular blood flow in irregular geometries. In conclusion, the results demonstrate that the SDPD method is able to approximate well a nearly incompressible fluid behavior, which includes hydrodynamic interactions and consistent thermal fluctuations, thereby providing, a powerful approach for simulations of complex mesoscopic systems.
Physical properties of Cu nanoparticles: A molecular dynamics study
International Nuclear Information System (INIS)
Kart, H.H.; Yildirim, H.; Ozdemir Kart, S.; Çağin, T.
2014-01-01
Thermodynamical, structural and dynamical properties of Cu nanoparticles are investigated by using Molecular Dynamics (MD) simulations at various temperatures. In this work, MD simulations of the Cu-nanoparticles are performed by means of the MPiSiM codes by utilizing from Quantum Sutton-Chen (Q-SC) many-body force potential to define the interactions between the Cu atoms. The diameters of the copper nanoparticles are varied from 2 nm to 10 nm. MD simulations of Cu nanoparticles are carried out at low and high temperatures to study solid and liquid properties of Cu nanoparticles. Simulation results such as melting point, radial distribution function are compared with the available experimental bulk results. Radial distribution function, mean square displacement, diffusion coefficient, Lindemann index and Honeycutt–Andersen index are also calculated for estimating the melting point of the Copper nanoparticles. - Highlights: • Solid and liquid properties of Cu nanoparticles are studied. • Molecular dynamics utilizing the Quantum Sutton Chen potential is used in this work. • Melting temperatures of nanoparticles are strongly depended on nanoparticle sizes. • Heat capacity, radial distribution function and diffusion coefficients are studied. • Structures of nanoparticles are analyzed by Lindemann and Honeycutt–Andersen index
DEFF Research Database (Denmark)
Thomsen, Jon Juel; Blekhman, Iliya I.
2007-01-01
What are the effective properties of a generally nonlinear material or structure, whose local properties are modulated in both space and time? It has been suggested to use spatiotemporal modulation of structural properties to create materials and structures with adjustable effective properties......, and to call these dynamic materials or spatiotemporal composites. Also, according to theoretical predictions, structural nonlinearity enhances the possibilities of achieving specific effective properties. For example, with an elastic rod having cubical elastic nonlinearities, it seems possible to control......, and exemplified. Then simple approximate analytical expressions are derived for the effective wave speed and natural frequencies for one-dimensional wave propagation in a nonlinear elastic rod, where the spatiotemporal modulation is imposed as a high-frequency standing wave, supposed to be given. Finally the more...
Dynamic mechanical properties of photopolymerizable poly(vinyl alcohol)-acrylate monomer blends
International Nuclear Information System (INIS)
Koshiba, M.; Yamaoka, T.; Tsunoda, T.
1983-01-01
Dynamic mechanical properties of photopolymerizable poly(vinyl alcohol) (PVA)-monoacrylate blends were investigated by measuring dynamic shear modulus G' and loss tangent, tan delta. The dynamic mechanical properties of the blends before being exposed to UV irradiation were governed by the weight percent of the monomers which act as plasticizers. On the other hand, the UV-irradiated blends seemed to be typical two-phase materials since they revealed two tan delta maxima whose positions were independent of the monomer content. Those two maxima were assigned to PVA and photopolymerized acrylates with reference to the dynamic mechanical data of PVA and a PVA-polyacrylamide polyblend. Those dynamic mechanical data suggested that insolubilization of the blend type photopolymers should be caused by a decrease in solubility due to graft polymerization of acrylate monomers onto PVA. 9 figures, 3 tables
Dynamic Mechanical Properties of PMN/CNFs/EP Composites
International Nuclear Information System (INIS)
Shi Minxian; Huang Zhixiong; Qin Yan
2011-01-01
In this research, piezoelectric ceramic PMN(lead magnesium niobate-lead zirconate-lead titanate)/carbon nano-fibers(CNFs)/epoxy resin(EP) ccomposites were prepared and the dynamic mechanical properties and damping mechanism of PMN/CNFs/EP composites were investigated. The addition of CNFs into PMN/EP composite results in decrease of volume resistivity of the composite. When the concentration of CNFs is 0.6% weight of epoxy resin the volume resistivity of PMN/CNFs/EP composite is about 10 8 Ω·m. Dynamic mechanical analysis indicates that the loss factor, loss area, and damping temperature range of PMN/CNFs/EP composites increase with the CNFs content increasing till to 0.6% of weight of epoxy resin. When the CNFs content is more than 0.6% the damping properties of composites decrease oppositely. In PMN/CNFs/EP composites, the CNFs content 0.6% and the volume resistivity of PMN/CNFs/EP composites about 10 8 Ω·m just satisfy the practicing condition of piezo-damping, so the composites show optimal damping property.
Energy Technology Data Exchange (ETDEWEB)
Cao, Qi-Long; Huang, Duo-Hui; Yang, Jun-Sheng; Wan, Min-Jie; Wang, Fan-Hou, E-mail: eatonch@gmail.com
2014-10-01
Molecular dynamics simulations were applied to study the dynamic and structural properties of supercooled liquid and glassy iron in the rapid-cooling processes. The mean-square displacement and the non-Gaussian parameter were used to describe the dynamic properties. The evolution of structural properties was investigated using the pair distribution functions and bond-angle distribution functions. Results for dynamic and structural relaxations indicate that the dynamic features are consistently correlated with the structure evolution, and there are three temperature regions as the temperature decreases: (1) at higher temperatures (1500 K, 1300 K, and 1100 K), the system remains in the liquid characteristics during the overall relaxation process. (2) At medial temperatures (1050 K, 900 K, and 700 K), a fast β-relaxation is followed by a much slower α-relaxation. There is a little change in the structural properties in the β-relaxation region, while major configuration rearrangements occurred in the α-relaxation range and the crystallization process was completed at the end of α-relaxation region. (3) At lower temperature (500 K), the system shows glassy characteristics during the overall relaxation process. In addition, the melting temperature, glass transition temperature and diffusion coefficients of supercooled liquid iron are also computed.
Dynamical Properties of a Diluted Dipolar-Interaction Heisenberg Spin Glass
International Nuclear Information System (INIS)
Zhang Kai-Cheng; Liu Yong; Chi Feng
2014-01-01
Up to now the chirality is seldom studied in the diluted spin glass although many investigations have been performed on the site-ordered Edwards—Anderson model. By simulation, we investigate the dynamical properties of both the spin-glass and the chiral-glass phases in a diluted dipolar system, which was manifested to have a spin-glass transition by recent numerical study. By scaling we find that both phases have the same aging behavior and closer aging parameter μ. Similarly, the domains grow in the same way and both phases have a closer barrier exponent Ψ. It means that both the spins and the chirality have the same dynamical properties and they may freeze at the same temperature. (condensed matter: electronic structure, electrical, magnetic, and optical properties)
Study of physical properties of the dynamic filter
International Nuclear Information System (INIS)
Souza, Roberto Salomon
2004-02-01
This paper presents a characterization of the physical properties of the dynamic filter of Clinac 2300 CD linear accelerator of Varian Medical Systems, installed at the Cancer National Institute (INCA), Rio de Janeiro. The 'dynamic filter factors' were measured for the 6 and 15 MV photons, in squared and rectangular fields, and compared with factors furnished at the accelerator manual and used by the planning system, IN and OUT positions, at the maximum dose depths, 5 cm, 10 cm and 29 cm, for the 6 and 15 MV photons energies. The results demonstrated that the 'dynamic filter factors' does not changes with depth and the PDP for the opened field are the same for the fields with dynamic filters. Last but not least the dynamic filters were measured and compared with the nominal angles of the accelerator and the planning system, where some discrepancies were reported
Active Polymers — Emergent Conformational and Dynamical Properties: A Brief Review
Winkler, Roland G.; Elgeti, Jens; Gompper, Gerhard
2017-10-01
Active matter exhibits a wealth of emerging nonequilibrium behaviours. A paradigmatic example is the interior of cells, where active components, such as the cytoskeleton, are responsible for its structural organization and the dynamics of the various components. Of particular interest are the properties of polymers and filaments. The intimate coupling of thermal and active noise, hydrodynamic interactions, and polymer conformations implies the emergence of novel structural and dynamical features. In this article, we review recent theoretical and simulation developments and results for the structural and dynamical properties of polymers exposed to activity. Two- and three-dimensional filaments are considered propelled by different mechanisms such as active Brownian particles or hydrodynamically-coupled force dipoles.
Dynamic properties of ceramic materials
International Nuclear Information System (INIS)
Grady, D.E.
1995-02-01
The present study offers new data and analysis on the transient shock strength and equation-of-state properties of ceramics. Various dynamic data on nine high strength ceramics are provided with wave profile measurements, through velocity interferometry techniques, the principal observable. Compressive failure in the shock wave front, with emphasis on brittle versus ductile mechanisms of deformation, is examined in some detail. Extensive spall strength data are provided and related to the theoretical spall strength, and to energy-based theories of the spall process. Failure waves, as a mechanism of deformation in the transient shock process, are examined. Strength and equation-of-state analysis of shock data on silicon carbide, boron carbide, tungsten carbide, silicon dioxide and aluminum nitride is presented with particular emphasis on phase transition properties for the latter two. Wave profile measurements on selected ceramics are investigated for evidence of rate sensitive elastic precursor decay in the shock front failure process
Multifractal properties of ball milling dynamics
Energy Technology Data Exchange (ETDEWEB)
Budroni, M. A., E-mail: mabudroni@uniss.it; Pilosu, V.; Rustici, M. [Dipartimento di Chimica e Farmacia, Università degli Studi di Sassari, Via Vienna 2, Sassari 07100 (Italy); Delogu, F. [Dipartimento di Ingegneria Meccanica, Chimica, e dei Materiali, Università degli Studi di Cagliari, via Marengo 2, Cagliari 09123 (Italy)
2014-06-15
This work focuses on the dynamics of a ball inside the reactor of a ball mill. We show that the distribution of collisions at the reactor walls exhibits multifractal properties in a wide region of the parameter space defining the geometrical characteristics of the reactor and the collision elasticity. This feature points to the presence of restricted self-organized zones of the reactor walls where the ball preferentially collides and the mechanical energy is mainly dissipated.
Dynamic Properties of Impulse Measuring Systems
DEFF Research Database (Denmark)
Pedersen, A.; Lausen, P.
1971-01-01
After some basic considerations the dynamic properties of the measuring system are subjected to a general examination based on a number of responses, characteristic of the system. It is demonstrated that an impulse circuit has an internal impedance different from zero, for which reason...... the interaction between the generator and the measuring circuit is of paramount importance to the voltage across the test object. Based on the measured values the determination of the applied voltage is considered....
Energy Technology Data Exchange (ETDEWEB)
Novikov, A. [Department of Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Sokolov, A., E-mail: asokol@unlserve.unl.edu [Department of Physics and Astronomy, University of Nebraska-Lincoln, Lincoln, NE 68588 (United States); Gan’shina, E.A. [Department of Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Quetz, Abdiel; Dubenko, I.S. [Department of Physics, Southern Illinois University, Carbondale, IL 62901 (United States); Stadler, S. [Department of Physics and Astronomy, Louisiana State University, Baton Rouge, LA 70803 (United States); Ali, N. [Department of Physics, Southern Illinois University, Carbondale, IL 62901 (United States); Titov, I.S.; Rodionov, I.D. [Department of Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Lähderanta, E. [Lappeenranta University of Technology, 53851 (Finland); Zhukov, A. [Dpto. de Física de Materiales, Fac. Químicas, UPV/EHU, 20018 San Sebastian (Spain); IKERBASQUE, Basque Foundation for Science, 48011 Bilbao (Spain); Granovsky, A.B. [Department of Physics, Lomonosov Moscow State University, Moscow 119991 (Russian Federation); Sabirianov, R. [Department of Physics, University of Nebraska at Omaha, Omaha, NE 68182 (United States)
2017-06-15
Highlights: • Magneto-optical properties of NiMnIn thin films with a magnetostructural transition. • Comparative analysis of magnetic properties in martensitic and austenite phases. • DFT calculations of the MO Kerr effect and site-resolved DOS agree with experiment. • The electronic structure does not change significantly with Martensitic transition. - Abstract: Thin films of Ni{sub 52}Mn{sub 35−x}In{sub 11+x}Si{sub 2} were fabricated by magnetron sputtering on MgO (0 0 1) single crystal substrates. Magnetization as function of temperature for Ni{sub 52}Mn{sub 35}In{sub 11}Si{sub 2} exhibits features consistent with a magnetostructural transition (MST) from an austenitic phase to a martensitic phase, similar to the bulk material. We observed that the martensitic transformation is externally sensitive to small changes in chemical composition and stoichiometry. It has been found that thin films of Ni{sub 52}Mn{sub 34−x}In{sub 11+x}Si{sub 2} with x = 0 and 1 undergo a temperature-induced MST or remain in a stable austenitic phase, respectively. Comparison of magneto-optical transverse Kerr effect spectra obtained at 0.5–4.0 eV in the 35–300 K temperature interval reveal insignificant differences between the martensitic and austenite phases. We found that the field and temperature dependencies of the transverse Kerr effect are quite different from the magnetization behavior, which is attributed to magnetic inhomogeneity across the films. To elucidate the effects of magnetostructural phase transitions on the electronic properties, we performed density functional calculations of the magneto-optical Kerr effect.
Magnetostructural correlations in the antiferromagnetic Co2-x Cux(OH)AsO4 (x=0 and 0.3) phases
International Nuclear Information System (INIS)
Pedro, I. de; Rojo, J.M.; Pizarro, J.L.; Rodriguez Fernandez, J.; Arriortua, M.I.; Rojo, T.
2011-01-01
The Co 2-x Cu x (OH)AsO 4 (x=0 and 0.3) compounds have been synthesized under mild hydrothermal conditions and characterized by X-ray single-crystal diffraction and spectroscopic data. The hydroxi-arsenate phases crystallize in the Pnnm orthorhombic space group with Z=4 and the unit-cell parameters are a=8.277(2) A, b=8.559(2) A, c=6.039(1) A and a=8.316(1) A, b=8.523(2) A, c=6.047(1) A for x=0 and 0.3, respectively. The crystal structure consists of a three-dimensional framework in which M(1)O 5 -trigonal bipyramid dimers and M(2)O 6 -octahedral chains (M=Co and Cu) are present. Co 2 (OH)AsO 4 shows an anomalous three-dimensional antiferromagnetic ordering influenced by the magnetic field below 21 K within the presence of a ferromagnetic component below the ordering temperature. When Co 2+ is partially substituted by Cu 2+ ions, Co 1.7 Cu 0.3 (OH)AsO 4 , the ferromagnetic component observed in Co 2 (OH)AsO 4 disappears and the antiferromagnetic order is maintained in the entire temperature range. Heat capacity measurements show an unusual magnetic field dependence of the antiferromagnetic transitions. This λ-type anomaly associated to the three-dimensional antiferromagnetic ordering grows with the magnetic field and becomes better defined as observed in the non-substituted phase. These results are attributed to the presence of the unpaired electron in the dx 2 -y 2 orbital and the absence of overlap between neighbour ions. - Graphical abstract: Schematic drawing of the Co 2-x Cu x (OH)AsO 4 (x=0 and 0.3) crystal structure view along the |0 1 0| direction. Polyhedra are occupied by the M(II) ions (M=Co and Cu) and the AsO 4 groups are represented by tetrahedra. Open circles correspond to the oxygen atoms, and small circles show the hydrogen atoms. Highlights: → Synthesis of a new adamite-type compound, Co 1.7 Cu 0.3 (OH)AsO 4 . → Single crystal structure, spectroscopic characterization and magnetic properties. → Unusual dependence on the magnetic field for
Tunable dynamic response of magnetic gels: Impact of structural properties and magnetic fields
Tarama, Mitsusuke; Cremer, Peet; Borin, Dmitry Y.; Odenbach, Stefan; Löwen, Hartmut; Menzel, Andreas M.
2014-10-01
Ferrogels and magnetic elastomers feature mechanical properties that can be reversibly tuned from outside through magnetic fields. Here we concentrate on the question of how their dynamic response can be adjusted. The influence of three factors on the dynamic behavior is demonstrated using appropriate minimal models: first, the orientational memory imprinted into one class of the materials during their synthesis; second, the structural arrangement of the magnetic particles in the materials; and third, the strength of an external magnetic field. To illustrate the latter point, structural data are extracted from a real experimental sample and analyzed. Understanding how internal structural properties and external influences impact the dominant dynamical properties helps to design materials that optimize the requested behavior.
Effect of microstructure on static and dynamic mechanical properties of high strength steels
Qu, Jinbo
The high speed deformation behavior of a commercially available dual phase (DP) steel was studied by means of split Hopkinson bar apparatus in shear punch (25m/s) and tension (1000s-1) modes with an emphasis on the influence of microstructure. The cold rolled sheet material was subjected to a variety of heat treatment conditions to produce several different microstructures, namely ferrite plus pearlite, ferrite plus bainite and/or acicular ferrite, ferrite plus bainite and martensite, and ferrite plus different fractions of martensite. Static properties (0.01mm/s for shear punch and 0.001s -1 for tension) of all the microstructures were also measured by an MTS hydraulic machine and compared to the dynamic properties. The effects of low temperature tempering and bake hardening were investigated for some ferrite plus martensite microstructures. In addition, two other materials, composition designed as high strength low alloy (HSLA) steel and transformation induced plasticity (TRIP) steel, were heat treated and tested to study the effect of alloy chemistry on the microstructure and property relationship. A strong effect of microstructure on both static and dynamic properties and on the relationship between static and dynamic properties was observed. According to the variation of dynamic factor with static strength, three groups of microstructures with three distinct behaviors were identified, i.e. classic dual phase (ferrite plus less than 50% martensite), martensite-matrix dual phase (ferrite plus more than 50% martensite), and non-dual phase (ferrite plus non-martensite). Under the same static strength level, the dual phase microstructure was found to absorb more dynamic energy than other microstructures. It was also observed that the general dependence of microstructure on static and dynamic property relationship was not strongly influenced by chemical composition, except the ferrite plus martensite microstructures generated by the TRIP chemistry, which exhibited
Ikotun, Oluwatayo (Tayo) F.
The multidentate nature of pyrophosphate makes it an attractive ligand for complexation of metal cations. The participation of pyrophosphate in a variety of biological pathways and its metal catalyzed hydrolysis has driven our investigation into its coordination chemistry. We have successfully synthesized a library of binuclear pyrophosphate bridge coordination complexes. The problem of pyrophosphate hydrolysis to phosphate in the presence of divalent metal ions was overcome by incorporating capping ligands such as 1,10-phenanthroline and 2,2'-bipyridine prior to the addition of the pyrophosphate. The magnetic properties of these complexes was investigated and magneto-structural analysis was conducted. The biological abundance of pyrophosphate and the success of metal based drugs such as cisplatin, prompted our investigation of the cytotoxic properties of M(II) pyrophosphate dimeric complexes (where M(II) is CoII, CuII, and NiII) in adriamycin resistant human ovarian cancer cells. Thess compounds were found to exhibit toxicity in the nanomolar to picomolar range. We conducted in vitro stability studies and the mechanism of cytoxicity was elucidated by performing DNA mobility and binding assays, enzyme inhibition assays, and in vitro oxidative stress studies.
Dynamical properties of dissipative XYZ Heisenberg lattices
Rota, R.; Minganti, F.; Biella, A.; Ciuti, C.
2018-04-01
We study dynamical properties of dissipative XYZ Heisenberg lattices where anisotropic spin-spin coupling competes with local incoherent spin flip processes. In particular, we explore a region of the parameter space where dissipative magnetic phase transitions for the steady state have been recently predicted by mean-field theories and exact numerical methods. We investigate the asymptotic decay rate towards the steady state both in 1D (up to the thermodynamical limit) and in finite-size 2D lattices, showing that critical dynamics does not occur in 1D, but it can emerge in 2D. We also analyze the behavior of individual homodyne quantum trajectories, which reveal the nature of the transition.
Hydration Control of the Mechanical and Dynamical Properties of Cellulose
Energy Technology Data Exchange (ETDEWEB)
Petridis, Loukas; O’Neill, Hugh M.; Johnsen, Mariah [Ripon College, Ripon, Wisconsin 54971, United States; Fan, Bingxin [Department; Schulz, Roland [Department; Mamontov, Eugene; Maranas, Janna [Department; Langan, Paul [Department; Smith, Jeremy C. [Department
2014-10-13
The mechanical and dynamical properties of cellulose, the most abundant biomolecule on earth, are essential for its function in plant cell walls and advanced biomaterials. Cellulose is almost always found in a hydrated state, and it is therefore important to understand how hydration influences its dynamics and mechanics. Here, the nanosecond-time scale dynamics of cellulose is characterized using dynamic neutron scattering experiments and molecular dynamics (MD) simulation. The experiments reveal that hydrated samples exhibit a higher average mean-square displacement above ~240 K. The MD simulation reveals that the fluctuations of the surface hydroxymethyl atoms determine the experimental temperature and hydration dependence. The increase in the conformational disorder of the surface hydroxymethyl groups with temperature follows the cellulose persistence length, suggesting a coupling between structural and mechanical properties of the biopolymer. In the MD simulation, 20% hydrated cellulose is more rigid than the dry form, due to more closely packed cellulose chains and water molecules bridging cellulose monomers with hydrogen bonds. This finding may have implications for understanding the origin of strength and rigidity of secondary plant cell walls. The detailed characterization obtained here describes how hydration-dependent increased fluctuations and hydroxymethyl disorder at the cellulose surface lead to enhancement of the rigidity of this important biomolecule.
Directory of Open Access Journals (Sweden)
Jacob J Setterbo
Full Text Available Racetrack surface is a risk factor for racehorse injuries and fatalities. Current research indicates that race surface mechanical properties may be influenced by material composition, moisture content, temperature, and maintenance. Race surface mechanical testing in a controlled laboratory setting would allow for objective evaluation of dynamic properties of surface and factors that affect surface behavior.To develop a method for reconstruction of race surfaces in the laboratory and validate the method by comparison with racetrack measurements of dynamic surface properties.Track-testing device (TTD impact tests were conducted to simulate equine hoof impact on dirt and synthetic race surfaces; tests were performed both in situ (racetrack and using laboratory reconstructions of harvested surface materials. Clegg Hammer in situ measurements were used to guide surface reconstruction in the laboratory. Dynamic surface properties were compared between in situ and laboratory settings. Relationships between racetrack TTD and Clegg Hammer measurements were analyzed using stepwise multiple linear regression.Most dynamic surface property setting differences (racetrack-laboratory were small relative to surface material type differences (dirt-synthetic. Clegg Hammer measurements were more strongly correlated with TTD measurements on the synthetic surface than the dirt surface. On the dirt surface, Clegg Hammer decelerations were negatively correlated with TTD forces.Laboratory reconstruction of racetrack surfaces guided by Clegg Hammer measurements yielded TTD impact measurements similar to in situ values. The negative correlation between TTD and Clegg Hammer measurements confirms the importance of instrument mass when drawing conclusions from testing results. Lighter impact devices may be less appropriate for assessing dynamic surface properties compared to testing equipment designed to simulate hoof impact (TTD.Dynamic impact properties of race surfaces
Energy Technology Data Exchange (ETDEWEB)
Car, R.; Parrinello, M.
1988-01-18
An amorphous silicon structure is obtained with a computer simulation based on a new molecular-dynamics technique in which the interatomic potential is derived from a parameter-free quantum mechanical method. Our results for the atomic structure, the phonon spectrum, and the electronic properties are in excellent agreement with experiment. In addition we study details of the microscopic dynamics which are not directly accessible to experiment. We find in particular that structural defects are associated with weak bonds. These may give rise to low-frequency vibrational modes.
Dynamic rheological properties of viscoelastic magnetic fluids in uniform magnetic fields
International Nuclear Information System (INIS)
Yamaguchi, Hiroshi; Niu Xiaodong; Ye Xiaojiang; Li Mingjun; Iwamoto, Yuhiro
2012-01-01
The dynamic rheological properties of viscoelastic magnetic fluids in externally applied uniform magnetic fields are investigated by a laboratory-made cone-plate rheometer in this study. In particular, the effects of the magnetic field on the viscoelastic properties (the complex dynamic modulus) of the viscoelastic magnetic fluids are studied. In the investigation, three viscoelastic magnetic fluids are made by mixing a magnetic fluid and a viscoelastic fluid with different mass ratios. As a supplementation to the experimental investigation, a theoretical analysis is also presented. The present study shows that the viscosity and elasticity of the viscoelastic magnetic fluids are significantly influenced by the magnetic field and the concentrations of the magnetic particles in the test fluids. Theoretical analysis qualitatively explains the present findings. - Highlights: ► The dynamic rheological properties of the viscoelastic magnetic fluids in uniform magnetic fields are investigated. ► Both the magnetic field strength and the concentration of the magnetic particles in the fluids have significant effects on the viscosity and elasticity of the viscoelastic magnetic fluids. ► Theoretical prediction and analysis qualitatively explains the present findings.
Dynamical properties of lanthanum monochalcogenides
International Nuclear Information System (INIS)
Varshney, Dinesh; Rathore, V.; Kaurav, N.; Choudhary, K.K.; Singh, R.K.
2006-01-01
We have employed an effective interionic interaction potential approach to describe the dynamical properties of LaS. This potential consists of the long-range Coulomb and three-body interactions (TBI) and the short-range van der Waals (vdW) interaction and the Hafemeister and Flygare type overlap repulsion extended up to the second neighbor ions. The elastic constants obtained from the model have been used to calculate the phonon dispersion relation in the symmetry direction. The phonon dispersion curves of LaS compound. calculated from the present model, agree with the measured data. We also report the two-phonon density of states of LaS. (author)
Dynamical topology and statistical properties of spatiotemporal chaos.
Zhuang, Quntao; Gao, Xun; Ouyang, Qi; Wang, Hongli
2012-12-01
For spatiotemporal chaos described by partial differential equations, there are generally locations where the dynamical variable achieves its local extremum or where the time partial derivative of the variable vanishes instantaneously. To a large extent, the location and movement of these topologically special points determine the qualitative structure of the disordered states. We analyze numerically statistical properties of the topologically special points in one-dimensional spatiotemporal chaos. The probability distribution functions for the number of point, the lifespan, and the distance covered during their lifetime are obtained from numerical simulations. Mathematically, we establish a probabilistic model to describe the dynamics of these topologically special points. In spite of the different definitions in different spatiotemporal chaos, the dynamics of these special points can be described in a uniform approach.
Dynamical properties and extremes of Northern Hemisphere climate fields over the past 60 years
Faranda, Davide; Messori, Gabriele; Alvarez-Castro, M. Carmen; Yiou, Pascal
2017-12-01
Atmospheric dynamics are described by a set of partial differential equations yielding an infinite-dimensional phase space. However, the actual trajectories followed by the system appear to be constrained to a finite-dimensional phase space, i.e. a strange attractor. The dynamical properties of this attractor are difficult to determine due to the complex nature of atmospheric motions. A first step to simplify the problem is to focus on observables which affect - or are linked to phenomena which affect - human welfare and activities, such as sea-level pressure, 2 m temperature, and precipitation frequency. We make use of recent advances in dynamical systems theory to estimate two instantaneous dynamical properties of the above fields for the Northern Hemisphere: local dimension and persistence. We then use these metrics to characterize the seasonality of the different fields and their interplay. We further analyse the large-scale anomaly patterns corresponding to phase-space extremes - namely time steps at which the fields display extremes in their instantaneous dynamical properties. The analysis is based on the NCEP/NCAR reanalysis data, over the period 1948-2013. The results show that (i) despite the high dimensionality of atmospheric dynamics, the Northern Hemisphere sea-level pressure and temperature fields can on average be described by roughly 20 degrees of freedom; (ii) the precipitation field has a higher dimensionality; and (iii) the seasonal forcing modulates the variability of the dynamical indicators and affects the occurrence of phase-space extremes. We further identify a number of robust correlations between the dynamical properties of the different variables.
Directory of Open Access Journals (Sweden)
Ying Meng
2018-03-01
Full Text Available Dynamic shear properties under high strain rate are an important basis for studying the dynamic mechanical properties and microscopic mechanisms of materials. Dynamic impact shear tests of aerial aluminum alloy 7050-T7451 in rolling direction (RD, transverse direction (TD and normal direction (ND were performed at a range of strain rates from 2.5 × 104 s−1 to 4.5 × 104 s−1 by High Split Hopkinson Pressure Bar (SHPB. The influence of different forming directions and strain rates on the dynamic shear properties of material and the microstructure evolution under dynamic shear were emphatically analyzed. The results showed that aluminum alloy 7050-T7451 had a certain strain rate sensitivity and positive strain rate strengthening effect, and also the material had no obvious strain strengthening effect. Different forming directions had a great influence on dynamic shear properties. The shear stress in ND was the largest, followed by that in RD, and the lowest was that in TD. The microstructure observation showed that the size and orientation of the grain structure were different in three directions, which led to the preferred orientation of the material. All of those were the main reasons for the difference of dynamic shear properties of the material.
Experimental research on dynamic mechanical properties of PZT ceramic under hydrostatic pressure
International Nuclear Information System (INIS)
Wang, S.; Liu, K.X.
2011-01-01
Highlights: → We developed an experimental device to examine dynamic mechanical properties of PZT. → Ductile behavior of PZT was seen when hydrostatic pressure was involved. → Compressive strength was shown sensitive to hydrostatic pressure and strain-rate. → A failure criterion was suggested to explain the failure behavior of PZT. - Abstract: An experimental technique for initially applied hydrostatic pressure in specimens subjected to axial impact has been developed to study the dynamic mechanical properties of materials. The technique was employed for the purpose of examining the dynamic mechanical properties of lead zirconate titanate (PZT) at zero to 15 MPa hydrostatic pressures. Experimental results unambiguously exhibit the ductile behavior of PZT when hydrostatic pressure is involved. The compressive strength is demonstrated sensitive to the initial hydrostatic pressure and the strain-rate. The fracture modes are analyzed by means of scanning electron microscopy (SEM). Moreover, a failure criterion based on Mohr-Coulomb failure theory is suggested to explain the brittle and ductile failure of PZT.
Dynamical properties of unconventional magnetic systems
International Nuclear Information System (INIS)
Helgesen, G.
1997-05-01
The Advanced Study Institute addressed the current experimental and theoretical knowledge of the dynamical properties of unconventional magnetic systems including low-dimensional and mesoscopic magnetism, unconventional ground state, quantum magnets and soft matter. The main approach in this Advanced Study Institute was to obtain basic understanding of co-operative phenomena, fluctuations and excitations in the wide range unconventional magnetic systems now being fabricated or envisioned. The report contains abstracts for lectures, invited seminars and posters, together with a list of the 95 participants from 24 countries with e-mail addresses
Directory of Open Access Journals (Sweden)
Ratna Juwita
2013-04-01
Full Text Available Cell membranes are composed mainly of phospholipids which are in turn, composed of five major chemical elements: carbon, hydrogen, nitrogen, oxygen, and phosphorus. Recent studies have suggested the possibility of sustaining life if the phosphorus is substituted by arsenic. Although this issue is still controversial, it is of interest to investigate the properties of arsenated-lipid bilayers to evaluate this possibility. In this study, we simulated arsenated-lipid, 1-palmitoyl-2-oleoyl-sn-glycero-3-arsenocholine (POAC, lipid bilayers using all-atom molecular dynamics to understand basic structural and dynamical properties, in particular, the differences from analogous 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine, (POPC lipid bilayers. Our simulations showed that POAC lipid bilayers have distinct structural and dynamical properties from those of native POPC lipid bilayers. Relative to POPC lipid bilayers, POAC lipid bilayers have a more compact structure with smaller lateral areas and greater order. The compact structure of POAC lipid bilayers is due to the fact that more inter-lipid salt bridges are formed with arsenate-choline compared to the phosphate-choline of POPC lipid bilayers. These inter-lipid salt bridges bind POAC lipids together and also slow down the head group rotation and lateral diffusion of POAC lipids. Thus, it would be anticipated that POAC and POPC lipid bilayers would have different biological implications.
Dynamical properties and extremes of Northern Hemisphere climate fields over the past 60 years
Directory of Open Access Journals (Sweden)
D. Faranda
2017-12-01
Full Text Available Atmospheric dynamics are described by a set of partial differential equations yielding an infinite-dimensional phase space. However, the actual trajectories followed by the system appear to be constrained to a finite-dimensional phase space, i.e. a strange attractor. The dynamical properties of this attractor are difficult to determine due to the complex nature of atmospheric motions. A first step to simplify the problem is to focus on observables which affect – or are linked to phenomena which affect – human welfare and activities, such as sea-level pressure, 2 m temperature, and precipitation frequency. We make use of recent advances in dynamical systems theory to estimate two instantaneous dynamical properties of the above fields for the Northern Hemisphere: local dimension and persistence. We then use these metrics to characterize the seasonality of the different fields and their interplay. We further analyse the large-scale anomaly patterns corresponding to phase-space extremes – namely time steps at which the fields display extremes in their instantaneous dynamical properties. The analysis is based on the NCEP/NCAR reanalysis data, over the period 1948–2013. The results show that (i despite the high dimensionality of atmospheric dynamics, the Northern Hemisphere sea-level pressure and temperature fields can on average be described by roughly 20 degrees of freedom; (ii the precipitation field has a higher dimensionality; and (iii the seasonal forcing modulates the variability of the dynamical indicators and affects the occurrence of phase-space extremes. We further identify a number of robust correlations between the dynamical properties of the different variables.
Size-dependent impact of CNTs on dynamic properties of calmodulin.
Gao, Jian; Wang, Liming; Kang, Seung-gu; Zhao, Lina; Ji, Mingjuan; Chen, Chunying; Zhao, Yuliang; Zhou, Ruhong; Li, Jingyuan
2014-11-07
There are growing concerns about the biosafety of nanomaterials such as carbon nanotubes (CNTs) as their applications become more widespread. We report here a theoretical and experimental study of the binding of various sizes of CNTs [CNT (4,4), (5,5), (6,6) and (7,7)] to calmodulin (CaM) protein and, in particular, their impact on the Ca(2+)-dependent dynamic properties of CaM. Our simulations show that all the CNTs can plug into the hydrophobic binding pocket of Ca(2+)-bound CaM with binding affinities comparable with the native substrate M13 peptide. Even though CNT (4,4) shows a similar behavior to the M13 peptide in its dissociation from Ca(2+)-free CaM, wider CNTs still bind firmly to CaM, indicating a potential failure of Ca(2+) regulation. Such a size-dependent impact of CNTs on the dynamic properties of CaM is a result of the excessively strong hydrophobic interactions between the wider CNTs and CaM. These simulation results were confirmed by circular dichroism spectroscopy, which showed that the secondary structures of CaM become insensitive to Ca(2+) concentrations after the addition of CNTs. Our findings indicate that the cytotoxicity of nanoparticles to proteins arises not only from the inhibition of static protein structures (binding pockets), but also from impacts on their dynamic properties.
Jiang, Shangyuan; Gan, Rong Z
2018-04-01
The incudostapedial joint (ISJ) is a synovial joint connecting the incus and stapes in the middle ear. Mechanical properties of the ISJ directly affect sound transmission from the tympanic membrane to the cochlea. However, how ISJ properties change with frequency has not been investigated. In this paper, we report the dynamic properties of the human ISJ measured in eight samples using a dynamic mechanical analyzer (DMA) for frequencies from 1 to 80 Hz at three temperatures of 5, 25 and 37 °C. The frequency-temperature superposition (FTS) principle was used to extrapolate the results to 8 kHz. The complex modulus of ISJ was measured with a mean storage modulus of 1.14 MPa at 1 Hz that increased to 3.01 MPa at 8 kHz, and a loss modulus that increased from 0.07 to 0.47 MPa. A 3-dimensional finite element (FE) model consisting of the articular cartilage, joint capsule and synovial fluid was then constructed to derive mechanical properties of ISJ components by matching the model results to experimental data. Modeling results showed that mechanical properties of the joint capsule and synovial fluid affected the dynamic behavior of the joint. This study contributes to a better understanding of the structure-function relationship of the ISJ for sound transmission. Copyright © 2018. Published by Elsevier Ltd.
Investigating the Intersession Reliability of Dynamic Brain-State Properties.
Smith, Derek M; Zhao, Yrian; Keilholz, Shella D; Schumacher, Eric H
2018-06-01
Dynamic functional connectivity metrics have much to offer to the neuroscience of individual differences of cognition. Yet, despite the recent expansion in dynamic connectivity research, limited resources have been devoted to the study of the reliability of these connectivity measures. To address this, resting-state functional magnetic resonance imaging data from 100 Human Connectome Project subjects were compared across 2 scan days. Brain states (i.e., patterns of coactivity across regions) were identified by classifying each time frame using k means clustering. This was done with and without global signal regression (GSR). Multiple gauges of reliability indicated consistency in the brain-state properties across days and GSR attenuated the reliability of the brain states. Changes in the brain-state properties across the course of the scan were investigated as well. The results demonstrate that summary metrics describing the clustering of individual time frames have adequate test/retest reliability, and thus, these patterns of brain activation may hold promise for individual-difference research.
International Nuclear Information System (INIS)
Souto, J; Alemany, M M G; Gallego, L J; González, L E; González, D J
2013-01-01
We report an ab initio molecular dynamics study of the static, dynamic and electronic properties of the liquid Bi x Li 1−x alloy, which is a complex binary system with a marked tendency to heterocoordination. The calculated total static structure factors are in good agreement with the available experimental data. The partial dynamic structure factors exhibit side peaks indicative of propagating density fluctuations, and for some concentrations we have found a density fluctuation mode with phase velocity greater than the hydrodynamic sound velocity. We have also evaluated other dynamical properties such as the diffusion coefficients, the shear viscosity and the adiabatic sound velocity. The electronic density of states show that the liquid Bi x Li 1−x alloy has a metallic character, although with strong deviations from the free-electron parabolic curve. The results reported improve the understanding of binary liquid alloys with both fast and slow propagating collective modes. (paper)
Magnetic and magnetocaloric properties of martensitic Ni2Mn1.4Sn0.6 Heusler alloy
International Nuclear Information System (INIS)
Chernenko, Volodymyr A.; Barandiarán, Jose M.; Rodriguez Fernández, Jesus; Rojas, Daniel P.; Gutiérrez, Jon; Lázpita, Patricia; Orue, Iñaki
2012-01-01
The evolutions of magnetic properties at low temperatures and the influence of magnetic field on the temperature dependence of specific heat in martensitic Ni 2 Mn 1.4 Sn 0.6 Heusler alloy are studied. The frequency-dependent blocking temperature and considerable exchange bias below it are measured in the martensitic phase. From the analysis of the specific heat curves under magnetic field, a large inverse magnetocaloric effect manifested as the magnetic field induced rise of isothermal magnetic entropy and/or magnetic field induced adiabatic temperature decrease in the vicinity of the reverse magnetostructural transformation and a significant value of the conventional magnetocaloric effect at the Curie temperature are obtained. The Debye temperature and electronic coefficient equal to Θ D =310±2 K and γ= 16.6±0.3 mJ/K 2 mol, respectively, do not depend on the magnetic field.
Molecular dynamics study on the relaxation properties of bilayered ...
Indian Academy of Sciences (India)
2017-08-31
Aug 31, 2017 ... Abstract. The influence of defects on the relaxation properties of bilayered graphene (BLG) has been studied by molecular dynamics simulation in nanometre sizes. Type and position of defects were taken into account in the calculated model. The results show that great changes begin to occur in the ...
Effect of Substrates on the Dynamic Properties of Inkjet-Printed Ag Thin Films
Directory of Open Access Journals (Sweden)
Deokman Kim
2018-01-01
Full Text Available The dynamic properties of inkjet-printed Ag thin films on flexible substrates were measured using flexural wave propagation. The Ag nanoparticle suspension was inkjet-printed on polyimide (PI, silicon wafer, and glass. The effects of flexible substrates on the dynamic properties of the films were investigated. Beam-shaped Ag-printed substrates were fabricated by pico-second laser pulse cutting. The wave approach was presented to analyze the vibrations of the thin film on the substrates. The Young’s modulus and loss factor of the Ag thin films with the substrates were represented by the combined bending stiffness of the bilayer beam. The vibration response of the base-excited cantilever was measured using an accelerometer and laser Doppler vibrometer (LDV. Vibration transfers were analyzed to obtain dynamic characteristics of the Ag-printed bilayer beam. The substrate affects the reduction of the Ag thin film thickness during the sintering process and surface roughness of the film. The proposed method based on the wave approach allows measurement of the dynamic properties regardless of the ratio of the modulus between the thin film and substrate.
Dynamic compressive properties and failure mechanism of glass fiber reinforced silica hydrogel
International Nuclear Information System (INIS)
Yang Jie; Li Shukui; Yan Lili; Huo Dongmei; Wang Fuchi
2010-01-01
The dynamic compressive properties of glass fiber reinforced silica (GFRS) hydrogel were investigated using a spilt Hopkinson pressure bar. Failure mechanism of GFRS hydrogel was studied by scanning electron microscopy (SEM). Result showed that dynamic compressive stresses were much higher than the quasi-static compressive stresses at the same strain. The dynamic compressive strength was directly proportional to the strain rate with same sample dimensions. The dynamic compressive strength was directly proportional to the sample basal area at same strain rate. Dynamic compressive failure strain was small. At high strain rates, glass fibers broke down and separated from the matrix, pores shrank rapidly. Failure resulted from the increase of lateral tensile stress in hydrogel under dynamic compression.
Studies of the dynamic properties of materials using neutron scattering
International Nuclear Information System (INIS)
Lovesey, S.W.; Windsor, C.G.
1985-09-01
The dynamic properties of materials using the neutron scattering technique is reviewed. The basic properties of both nuclear scattering and magnetic scattering are summarized. The experimental methods used in neutron scattering are described, along with access to neutron sources, and neutron inelastic instruments. Applied materials science using inelastic neutron scattering; rotational tunnelling of a methyl group; molecular diffusion from quasi-elastic scattering; and the diffusion of colloidal particles and poly-nuclear complexes; are also briefly discussed. (U.K.)
Fundamental and dynamic properties of intermixed InGaAs-InGaAsP quantum-well lasers
Chen, Cheng
2010-09-01
The fundamental and dynamic properties of InGaAs-InGaAsP lasers, where emission wavelengths were blue-shifted by quantum-well intermixing through ion implantation and annealing, were investigated to assess possible degradation by intermixing. It was found that the fundamental properties such as threshold current and slope efficiency were largely unchanged even after as much as 120 nm of wavelength shift. Meanwhile, the dynamic properties such as modulation efficiency and K factor were degraded after just a moderate degree of intermixing, but the degradation was not worsened by further intermixing. Provided the finite degradation of dynamic properties is tolerable, the present intermixing technique will be very useful for the fabrication of photonic integrated circuits. © 2006 IEEE.
DEFF Research Database (Denmark)
Vestergaard, Mikkel; Kraft, Johan Frederik; Vosegaard, Thomas
2015-01-01
present molecular dynamics simulations to elucidate structural and dynamic properties of small bicelles and compare them to a large alignable bicelle, a small nanodisc, and a lipid bilayer. Properties such as lipid packing and properties related to embedding both an α-helical peptide and a transmembrane...... protein are investigated. The small bicelles are found to be very dynamic and mainly assume a prolate shape substantiating that small bicelles cannot be regarded as well-defined disclike structures. However, addition of a peptide results in an increased tendency to form disc-shaped bicelles. The small......The increased interest in studying membrane proteins has led to the development of new membrane mimics such as bicelles and nanodiscs. However, only limited knowledge is available of how these membrane mimics are affected by embedded proteins and how well they mimic a lipid bilayer. Herein, we...
Dynamic properties of epidemic spreading on finite size complex networks
Li, Ying; Liu, Yang; Shan, Xiu-Ming; Ren, Yong; Jiao, Jian; Qiu, Ben
2005-11-01
The Internet presents a complex topological structure, on which computer viruses can easily spread. By using theoretical analysis and computer simulation methods, the dynamic process of disease spreading on finite size networks with complex topological structure is investigated. On the finite size networks, the spreading process of SIS (susceptible-infected-susceptible) model is a finite Markov chain with an absorbing state. Two parameters, the survival probability and the conditional infecting probability, are introduced to describe the dynamic properties of disease spreading on finite size networks. Our results can help understanding computer virus epidemics and other spreading phenomena on communication and social networks. Also, knowledge about the dynamic character of virus spreading is helpful for adopting immunity policy.
Leveraging Ensemble Dynamical Properties to Prioritize Exoplanet Follow-Up Observations
Ballard, Sarah
2017-01-01
The number of transiting exoplanets now exceeds several thousand, enabling ensemble studies of the dynamical properties of exoplanetary systems. We require a mixture model of dynamical conditions (whether frozen in from formation or sculpted by planet-planet interactions) to recover Kepler's yield of transiting planets. Around M dwarfs, which will be predominate sites of exoplanet follow-up atmospheric study in the next decade, even a modest orbital eccentricity can sterilize a planet. I will describe efforts to link cheap observables, such as number of transiting planets and presence of transit timing variations, to eccentricity and mutual inclination in exoplanet systems. The addition of a second transiting planet, for example, halves the expected orbital eccentricity. For the vast majority of TESS targets, the light curve alone will furnish the sum total of data about the exoplanet. Extracting information about orbital properties from these light curves will help prioritize precious follow-up resources.
Characterisation of Dynamic Mechanical Properties of Resistance Welding Machines
DEFF Research Database (Denmark)
Wu, Pei; Zhang, Wenqi; Bay, Niels
2005-01-01
characterizing the dynamic mechanical characteristics of resistance welding machines is suggested, and a test set-up is designed determining the basic, independent machine parameters required in the model. The model is verified by performing a series of mechanical tests as well as real projection welds.......The dynamic mechanical properties of a resistance welding machine have significant influence on weld quality, which must be considered when simulating the welding process numerically. However, due to the complexity of the machine structure and the mutual coupling of components of the machine system......, it is very difficult to measure or calculate the basic, independent machine parameters required in a mathematical model of the machine dynamics, and no test method has so far been presented in literature, which can be applied directly in an industrial environment. In this paper, a mathematical model...
Critical properties of Sudden Quench Dynamics in the anisotropic XY Model
Guo, Hongli; Liu, Zhao; Fan, Heng; Chen, Shu
2010-01-01
We study the zero temperature quantum dynamical critical behavior of the anisotropic XY chain under a sudden quench in a transverse field. We demonstrate theoretically that both quench magnetic susceptibility and two-particle quench correlation can be used to describe the dynamical quantum phase transition (QPT) properties. Either the quench magnetic susceptibility or the derivative of correlation functions as a function of initial magnetic field $a$ exhibits a divergence at the critical poin...
Statistical properties of chaotic dynamical systems which exhibit strange attractors
International Nuclear Information System (INIS)
Jensen, R.V.; Oberman, C.R.
1981-07-01
A path integral method is developed for the calculation of the statistical properties of turbulent dynamical systems. The method is applicable to conservative systems which exhibit a transition to stochasticity as well as dissipative systems which exhibit strange attractors. A specific dissipative mapping is considered in detail which models the dynamics of a Brownian particle in a wave field with a broad frequency spectrum. Results are presented for the low order statistical moments for three turbulent regimes which exhibit strange attractors corresponding to strong, intermediate, and weak collisional damping
Experimental device for measuring the dynamic properties of diaphragm motors
Fojtášek, Kamil; Dvořák, Lukáš; Mejzlík, Jan
The subject of this paper is to design and description of the experimental device for the determination dynamic properties of diaphragm pneumatic motors. These motors are structurally quite different from conventional pneumatic linear cylinders. The working fluid is typically compressed air, the piston of motor is replaced by an elastic part and during the working cycle there is a contact of two elastic environments. In the manufacturers catalogs of these motors are not given any working characteristics. Description of the dynamic behavior of diaphragm motor will be used for verification of mathematical models.
Universality in the dynamical properties of seismic vibrations
Chatterjee, Soumya; Barat, P.; Mukherjee, Indranil
2018-02-01
We have studied the statistical properties of the observed magnitudes of seismic vibration data in discrete time in an attempt to understand the underlying complex dynamical processes. The observed magnitude data are taken from six different geographical locations. All possible magnitudes are considered in the analysis including catastrophic vibrations, foreshocks, aftershocks and commonplace daily vibrations. The probability distribution functions of these data sets obey scaling law and display a certain universality characteristic. To investigate the universality features in the observed data generated by a complex process, we applied Random Matrix Theory (RMT) in the framework of Gaussian Orthogonal Ensemble (GOE). For all these six places the observed data show a close fit with the predictions of RMT. This reinforces the idea of universality in the dynamical processes generating seismic vibrations.
Local and dynamic properties of light interacting with subwavelength holes
Prangsma, Jord
2009-01-01
The discovery of the extraordinary transmission phenomena has initiated an intense study of the interaction of light with subwavelength holes. In this thesis the dynamic and local properties of light interacting with subwavelength holes are investigated. First of all the role of hole shape on the
International Nuclear Information System (INIS)
Bauchy, M.; Kachmar, A.; Micoulaut, M.
2014-01-01
The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As x Se 1-x (0.10
Striking dynamics and kinetic properties of boxing and MMA gloves
Directory of Open Access Journals (Sweden)
Benjamin Lee
2014-08-01
Full Text Available With the growing popularity of Mixed Martial Arts (MMA as a competitive sport, questions regarding the dynamic response and properties of MMA gloves arise. High-energy impacts from punches are very similar to boxing yet MMA competition requires the use of 4 oz fingerless glove, compared to the larger full enclosure boxing glove. This work assessed the kinetic properties and strike dynamics of MMA gloves and compared findings with traditional boxing gloves. Gloves mounted on a molded fist were impacted repetitively on an instrumental anvil designed for impact, over a 5 hour period resulting in 10,000 continuous and consistent strikes. Kinetic data from impacts were sampled at the beginning of the data collection and subsequently every 30 minutes (every 1,000 strikes. MMA gloves produced 4-5 times greater peak force and 5 times faster load rate compared to the boxing glove. However, MMA gloves also showed signs of material fatigue, with peak force increasing by 35% and rate of loading increasing by 60% over the duration of the test. Boxing glove characteristics did deteriorate but to a lesser extent. In summary, the kinetic properties of MMA glove differed substantially from the boxing glove resulting in impacts characterized by higher peak forces and more rapid development of force. Material properties including stiffness and thickness play a role in the kinetic characteristics upon impact, and can be inferred to alter injury mechanisms of blunt force trauma.
Magneto-structural properties of Ni–Zn nanoferrites synthesized by ...
Indian Academy of Sciences (India)
Administrator
tometer (VSM) techniques are used to study the structural, morphological, chemical .... DX (equation 2), which shows an inverse relationship between DX and lattice constant. ... tion of Zn2+ in Ni–Zn ferrite systems have also been reported.9 ...
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2016-01-01
The structural, dynamic, and vibrational properties during the heat transfer process in Si/Ge superlattices, are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) ar...
Yokota, Yasuyuki; Miyamoto, Hiroo; Imanishi, Akihito; Takeya, Jun; Inagaki, Kouji; Morikawa, Yoshitada; Fukui, Ken-Ichi
2018-05-09
Electric double-layer transistors based on ionic liquid/organic semiconductor interfaces have been extensively studied during the past decade because of their high carrier densities at low operation voltages. Microscopic structures and the dynamics of ionic liquids likely determine the device performance; however, knowledge of these is limited by a lack of appropriate experimental tools. In this study, we investigated ionic liquid/organic semiconductor interfaces using molecular dynamics to reveal the microscopic properties of ionic liquids. The organic semiconductors include pentacene, rubrene, fullerene, and 7,7,8,8-tetracyanoquinodimethane (TCNQ). While ionic liquids close to the substrate always form the specific layered structures, the surface properties of organic semiconductors drastically alter the ionic dynamics. Ionic liquids at the fullerene interface behave as a two-dimensional ionic crystal because of the energy gain derived from the favorable electrostatic interaction on the corrugated periodic substrate.
Grauer, Jared A.; Morelli, Eugene A.
2013-01-01
The NASA Generic Transport Model (GTM) nonlinear simulation was used to investigate the effects of errors in sensor measurements, mass properties, and aircraft geometry on the accuracy of identified parameters in mathematical models describing the flight dynamics and determined from flight data. Measurements from a typical flight condition and system identification maneuver were systematically and progressively deteriorated by introducing noise, resolution errors, and bias errors. The data were then used to estimate nondimensional stability and control derivatives within a Monte Carlo simulation. Based on these results, recommendations are provided for maximum allowable errors in sensor measurements, mass properties, and aircraft geometry to achieve desired levels of dynamic modeling accuracy. Results using additional flight conditions and parameter estimation methods, as well as a nonlinear flight simulation of the General Dynamics F-16 aircraft, were compared with these recommendations
Static and dynamical properties of light hadrons in QCD
International Nuclear Information System (INIS)
Ioffe, B.L.
1984-01-01
The review of QCD determination of static and dynamical properties of hadrons is given. Hadron masses, their transition constants into quark currents, meson formfactors at intermediate momentum transfers, mesonic partial widths and structure functions at small x are considered. A special attention is paid to calculation of static paramaters of hadrons in external fields (nucleon and hyperon magnetic moments, interaction constants with axial currents)
Key properties of expert movement systems in sport : an ecological dynamics perspective.
Seifert, Ludovic; Button, Chris; Davids, Keith
2013-03-01
This paper identifies key properties of expertise in sport predicated on the performer-environment relationship. Weaknesses of traditional approaches to expert performance, which uniquely focus on the performer and the environment separately, are highlighted by an ecological dynamics perspective. Key properties of expert movement systems include 'multi- and meta-stability', 'adaptive variability', 'redundancy', 'degeneracy' and the 'attunement to affordances'. Empirical research on these expert system properties indicates that skill acquisition does not emerge from the internal representation of declarative and procedural knowledge, or the imitation of expert behaviours to linearly reduce a perceived 'gap' separating movements of beginners and a putative expert model. Rather, expert performance corresponds with the ongoing co-adaptation of an individual's behaviours to dynamically changing, interacting constraints, individually perceived and encountered. The functional role of adaptive movement variability is essential to expert performance in many different sports (involving individuals and teams; ball games and outdoor activities; land and aquatic environments). These key properties signify that, in sport performance, although basic movement patterns need to be acquired by developing athletes, there exists no ideal movement template towards which all learners should aspire, since relatively unique functional movement solutions emerge from the interaction of key constraints.
Energy Technology Data Exchange (ETDEWEB)
Bauchy, M. [Department of Civil and Environmental Engineering, University of California, Los Angeles, California 90095-1593 (United States); Kachmar, A. [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France); Qatar Environment and Energy Research Institute, Qatar Foundation, P.O. Box 5825, Doha (Qatar); Micoulaut, M., E-mail: mmi@lptl.jussieu.fr [Laboratoire de Physique Théorique de la Matière Condensée, Université Pierre et Marie Curie, 4 Place Jussieu, F-75252 Paris Cedex 05 (France)
2014-11-21
The structural, vibrational, electronic, and dynamic properties of amorphous and liquid As{sub x}Se{sub 1-x} (0.10
Dynamical photo-induced electronic properties of molecular junctions
Beltako, K.; Michelini, F.; Cavassilas, N.; Raymond, L.
2018-03-01
Nanoscale molecular-electronic devices and machines are emerging as promising functional elements, naturally flexible and efficient, for next-generation technologies. A deeper understanding of carrier dynamics in molecular junctions is expected to benefit many fields of nanoelectronics and power devices. We determine time-resolved charge current flowing at the donor-acceptor interface in molecular junctions connected to metallic electrodes by means of quantum transport simulations. The current is induced by the interaction of the donor with a Gaussian-shape femtosecond laser pulse. Effects of the molecular internal coupling, metal-molecule tunneling, and light-donor coupling on photocurrent are discussed. We then define the time-resolved local density of states which is proposed as an efficient tool to describe the absorbing molecule in contact with metallic electrodes. Non-equilibrium reorganization of hybridized molecular orbitals through the light-donor interaction gives rise to two phenomena: the dynamical Rabi shift and the appearance of Floquet-like states. Such insights into the dynamical photoelectronic structure of molecules are of strong interest for ultrafast spectroscopy and open avenues toward the possibility of analyzing and controlling the internal properties of quantum nanodevices with pump-push photocurrent spectroscopy.
DEFF Research Database (Denmark)
Jørgensen, Kent; Høyrup, Lise Pernille Kristine; Pedersen, Tina B.
2001-01-01
The structural and dynamical properties of DPPC liposomes containing lipopolymers (PEG-lipids) and charged DPPS lipids have been,studied in relation to the lipid membrane interaction of enzymes and peptides. The results suggest that both the lipid membrane structure and dynamics and in particular...
Dynamic Colour Possibilities and Functional Properties of Thermochromic Printing Inks
Directory of Open Access Journals (Sweden)
Rahela Kulcar
2012-07-01
Full Text Available Thermochromic printing inks change their colour regarding the change in temperature and they are one of the major groups of colour-changing inks. One of the most frequently used thermochromic material in printing inks are leuco dyes. The colour of thermochromic prints is dynamic, it is not just temperature-dependent, but it also depends on thermal history. The effect is described by colour hysteresis. This paper aims at discussing general aspects of thermochromic inks, dynamic colorimetric properties of leuco dye-based thermochromic inks, their stability and principle of variable-temperature colour measurement. Thermochromic material is protected in round-shaped capsules. They are much larger than pigments in conventional inks. The polymer envelopes of pigment capsules are more stable against oxidation than the binder. If these envelopes are damaged, the dynamic colour is irreversibly lost. Our aim is to analyse the colorimetric properties of several reversible screen-printed UV-curing leuco dye thermochromic inks with different activation temperatures printed on paper. A small analysis of irreversible thermochromic inks will be presented for comparison with reversible thermochromic inks. Moreover, so as to show interesting possibilities, a combination of different inks was made, an irreversible thermochromic ink was printed on top of the red and blue reversible thermochromic inks. Special attention was given to the characterization of colour hysteresis and the meaning of activation temperature.
An ab-initio study of mechanical, dynamical and electronic properties of MgEu intermetallic
Kumar, S. Ramesh; Jaiganesh, G.; Jayalakshmi, V.
2018-04-01
The theoretical investigation on the mechanical, dynamical and electronic properties of MgEu in CsCl-type structure has been carried out through the ab-initio calculations within the framework of the density functional theory and the density functional perturbation theory. For the purpose, Vienna Ab initio Simulation Package and Phonopy packages were used. Our calculated ground-state properties of MgEu are in good agreement with other available results. Our computed elastic constants and phonon spectrum results suggest that MgEu is mechanically and dynamically stable up to 5 GPa. The thermodynamic quantities as a function of temperatures are also reported and discussed. The band structure, density of states and charge density also calculated to understand the electronic properties of MgEu.
Detecting abrupt dynamic change based on changes in the fractal properties of spatial images
Liu, Qunqun; He, Wenping; Gu, Bin; Jiang, Yundi
2017-10-01
Many abrupt climate change events often cannot be detected timely by conventional abrupt detection methods until a few years after these events have occurred. The reason for this lag in detection is that abundant and long-term observational data are required for accurate abrupt change detection by these methods, especially for the detection of a regime shift. So, these methods cannot help us understand and forecast the evolution of the climate system in a timely manner. Obviously, spatial images, generated by a coupled spatiotemporal dynamical model, contain more information about a dynamic system than a single time series, and we find that spatial images show the fractal properties. The fractal properties of spatial images can be quantitatively characterized by the Hurst exponent, which can be estimated by two-dimensional detrended fluctuation analysis (TD-DFA). Based on this, TD-DFA is used to detect an abrupt dynamic change of a coupled spatiotemporal model. The results show that the TD-DFA method can effectively detect abrupt parameter changes in the coupled model by monitoring the changing in the fractal properties of spatial images. The present method provides a new way for abrupt dynamic change detection, which can achieve timely and efficient abrupt change detection results.
World-trade web: Topological properties, dynamics, and evolution
Fagiolo, Giorgio; Reyes, Javier; Schiavo, Stefano
2009-03-01
This paper studies the statistical properties of the web of import-export relationships among world countries using a weighted-network approach. We analyze how the distributions of the most important network statistics measuring connectivity, assortativity, clustering, and centrality have coevolved over time. We show that all node-statistic distributions and their correlation structure have remained surprisingly stable in the last 20years —and are likely to do so in the future. Conversely, the distribution of (positive) link weights is slowly moving from a log-normal density towards a power law. We also characterize the autoregressive properties of network-statistics dynamics. We find that network-statistics growth rates are well-proxied by fat-tailed densities like the Laplace or the asymmetric exponential power. Finally, we find that all our results are reasonably robust to a few alternative, economically meaningful, weighting schemes.
Dynamic Mechanical and Thermal Properties of Bagasse/Glass Fiber/Polypropylene Hybrid Composites
Directory of Open Access Journals (Sweden)
Mehdi Roohani
2016-06-01
Full Text Available This work aims to evaluate the thermal and dynamic mechanical properties of bagasse/glass fiber/polypropylene hybrid composites. Composites were prepared by the melt compounding method and their properties were characterized by differential scanning calorimetry (DSC and dynamic mechanical analysis (DMA. DSC results found that with incorporation of bagasse and glass fiber the melting temperature (Tm and the crystallisation temperature (Tc shift to higher temperatures and the degree of crystallinity (Xc increase. These findings suggest that the fibers played the role of a nucleating agent in composites. Dynamic mechanical analysis indicated that by the incorporation of bagasse and glass fiber into polypropylene, the storage modulus ( and the loss modulus ( increase whereas the mechanical loss factor (tanδ decrease. To assess the effect of reinforcement with increasing temperature, the effectiveness coefficient C was calculated at different temperature ranges and revealed that, at the elevated temperatures, improvement of mechanical properties due to the presence of fibers was more noticeable. The fiber-matrix adhesion efficiency determined by calculating of adhesion factor A in terms of the relative damping of the composite (tan δc and the polymer (tan δpand volume fraction of the fibers (Фf. Calculated adhesion factor A values indicated that by adding glass fiber to bagasse/polypropylene system, the fiber-matrix adhesion improve. Hybrid composite containing 25% bagasse and 15% glass fiber showed better fiber-matrix adhesion.
Dynamic properties of motor proteins with two subunits
International Nuclear Information System (INIS)
Kolomeisky, Anatoly B; III, Hubert Phillips
2005-01-01
The dynamics of motor protein molecules consisting of two subunits is investigated using simple discrete stochastic models. Exact steady-state analytical expressions are obtained for velocities and dispersions for any number of intermediate states and conformations between the corresponding binding states of proteins. These models enable us to provide a detailed description and comparison of two different mechanisms of the motion of motor proteins along the linear tracks: the hand-over-hand mechanism, when the motion of subunits alternate; and the inchworm mechanism, when one subunit is always trailing another one. It is shown that the proteins in the hand-over-hand mechanism move faster and fluctuate more than the molecules in the inchworm mechanism. The effect of external forces on dynamic properties of motor proteins is also discussed. Finally, a quantitative method, based on experimental observations for single motor proteins, is proposed for distinguishing between two mechanisms of motion
Estimating the biophysical properties of neurons with intracellular calcium dynamics.
Ye, Jingxin; Rozdeba, Paul J; Morone, Uriel I; Daou, Arij; Abarbanel, Henry D I
2014-06-01
We investigate the dynamics of a conductance-based neuron model coupled to a model of intracellular calcium uptake and release by the endoplasmic reticulum. The intracellular calcium dynamics occur on a time scale that is orders of magnitude slower than voltage spiking behavior. Coupling these mechanisms sets the stage for the appearance of chaotic dynamics, which we observe within certain ranges of model parameter values. We then explore the question of whether one can, using observed voltage data alone, estimate the states and parameters of the voltage plus calcium (V+Ca) dynamics model. We find the answer is negative. Indeed, we show that voltage plus another observed quantity must be known to allow the estimation to be accurate. We show that observing both the voltage time course V(t) and the intracellular Ca time course will permit accurate estimation, and from the estimated model state, accurate prediction after observations are completed. This sets the stage for how one will be able to use a more detailed model of V+Ca dynamics in neuron activity in the analysis of experimental data on individual neurons as well as functional networks in which the nodes (neurons) have these biophysical properties.
A computational approach for inferring the cell wall properties that govern guard cell dynamics.
Woolfenden, Hugh C; Bourdais, Gildas; Kopischke, Michaela; Miedes, Eva; Molina, Antonio; Robatzek, Silke; Morris, Richard J
2017-10-01
Guard cells dynamically adjust their shape in order to regulate photosynthetic gas exchange, respiration rates and defend against pathogen entry. Cell shape changes are determined by the interplay of cell wall material properties and turgor pressure. To investigate this relationship between turgor pressure, cell wall properties and cell shape, we focused on kidney-shaped stomata and developed a biomechanical model of a guard cell pair. Treating the cell wall as a composite of the pectin-rich cell wall matrix embedded with cellulose microfibrils, we show that strong, circumferentially oriented fibres are critical for opening. We find that the opening dynamics are dictated by the mechanical stress response of the cell wall matrix, and as the turgor rises, the pectinaceous matrix stiffens. We validate these predictions with stomatal opening experiments in selected Arabidopsis cell wall mutants. Thus, using a computational framework that combines a 3D biomechanical model with parameter optimization, we demonstrate how to exploit subtle shape changes to infer cell wall material properties. Our findings reveal that proper stomatal dynamics are built on two key properties of the cell wall, namely anisotropy in the form of hoop reinforcement and strain stiffening. © 2017 The Authors The Plant Journal © 2017 John Wiley & Sons Ltd and Society for Experimental Biology.
Characterization of dynamic change of Fan-delta reservoir properties in water-drive development
Energy Technology Data Exchange (ETDEWEB)
Wu Shenghe; Xiong Qihua; Liu Yuhong [Univ. of Petroleum Changping, Beijing (China)
1997-08-01
Fan-delta reservoir in Huzhuangji oil field of east China, is a typical highly heterogeneous reservoir. The oil field has been developed by water-drive for 10 years, but the oil recovery is less than 12%, and water cut is over 90%, resulting from high heterogeneity and serious dynamic change of reservoir properties. This paper aims at the study of dynamic change of reservoir properties in water-drive development. Through quantitative imaging analysis and mercury injection analysis of cores from inspection wells, the dynamic change of reservoir pore structure in water-drive development was studied. The results show that the {open_quotes}large pore channels{close_quotes} develop in distributary channel sandstone and become larger in water-drive development, resulting in more serious pore heterogeneity. Through reservoir sensitivity experiments, the rock-fluid reaction in water-drive development is studied. The results show the permeability of some distal bar sandstone and deserted channel sandstone becomes lower due to swelling of I/S clay minerals in pore throats. OD the other hand, the permeability of distributary channel and mouth bar sandstone become larger because the authigenic Koalinites in pore throats are flushed away with the increase of flow rate of injection water. Well-logging analysis of flooded reservoirs are used to study the dynamic change of reservoir properties in various flow units. The distribution of remaining oil is closely related to the types and distribution of flow units.
Dynamic properties of anhydrites, marls and salts of the Gachsaran evaporitic formation, Iran
International Nuclear Information System (INIS)
Gorjian, M; Memarian, H; Moosavi, M; Mehrgini, B
2013-01-01
A large carbonate oil field in Iran is suffering from severe casing collapses and related operational problems in anhydrite, marl and salt sequences of the Gachsaran cap rock formation. To investigate the causes and cures of operational problems, specifically casing collapse, knowing geomechanical properties of anhydrite, marl and salt of this formation is a prerequisite. However, taking cores in this formation is virtually impossible due to high solubility and weakness of the rocks. Moreover, there are insufficient well log data in this formation and the only available running well log is V p . In this paper, in order to obtain the dynamic parameters of the Gachsaran formation, V p , V s and ρ b in anhydrite, marl and salt cores, which had been taken from depths up to 300 m, were measured. Moreover, V p and V s in salt cores under different triaxial and hydrostatic stress conditions were obtained. The V p –V s, (V p /V s )–V p and V p –ρ b relations in anhydrite, marl and salt were investigated. The established relations in these anhydrite samples were verified by the data derived from limited cores which were taken from 3600 m depth. The relations between dynamic properties of salt with lateral and hydrostatic stresses were investigated. In conclusion, V s , ρ b and the ratio of V p /V s in anhydrite and marl can be estimated through the established relations and having V p logs in the Gachsaran formation. As a result, the dynamic properties of these rocks can be calculated in different depths of this evaporitic formation. Furthermore, the dynamic properties of salt rock seem to be constant in various depths and under differing triaxial and hydrostatic stress conditions. (paper)
Dynamical Properties of Internal Shocks Revisited
Energy Technology Data Exchange (ETDEWEB)
Pe’er, Asaf; Long, Killian [Physics Department, University College Cork, Cork (Ireland); Casella, Piergiorgio [INAF, Osservatorio Astronomico di Roma, Via Frascati 33, I-00078 Monteporzio Catone (Italy)
2017-09-01
Internal shocks between propagating plasma shells, originally ejected at different times with different velocities, are believed to play a major role in dissipating the kinetic energy, thereby explaining the observed light curves and spectra in a large range of transient objects. Even if initially the colliding plasmas are cold, following the first collision, the plasma shells are substantially heated, implying that in a scenario of multiple collisions, most collisions take place between plasmas of non-zero temperatures. Here, we calculate the dynamical properties of plasmas resulting from a collision between arbitrarily hot plasma shells, moving at arbitrary speeds. We provide simple analytical expressions valid for both ultrarelativistic and Newtonian velocities for both hot and cold plasmas. We derive the minimum criteria required for the formation of the two-shock wave system, and show that in the relativistic limit, the minimum Lorentz factor is proportional to the square root of the ratio of the initial plasmas enthalpies. We provide basic scaling laws of synchrotron emission from both the forward and reverse-shock waves, and show how these can be used to deduce the properties of the colliding shells. Finally, we discuss the implications of these results in the study of several astronomical transients, such as X-ray binaries, radio-loud quasars, and gamma-ray bursts.
Dynamic Properties of Star-Branched Polymer Brushes
International Nuclear Information System (INIS)
Sikorski, A.; Romiszowski, P.
2004-01-01
We studied a simplified model of a polymer brush. It consisted of star-branched chains, which were restricted to a simple cubic lattice. Each star-branched macromolecule consisted of three linear arms of equal length emanating from a common origin (the branching point). The chains were grafted to an impenetrable surface, i.e. they were terminally attached to the surface with one arm. The number of chains was varied from low to high grafting density. The model system was studied at good solvent conditions because the excluded volume effect was the only potential of interaction included in the model. The properties of this model system were studied by means of Monte Carlo simulation. The sampling algorithm was based on local changes of chain conformations. The dynamic properties of the polymer brush were studied and correlated with its structure. The differences in relaxation times of particular star arms were shown. The short-time mobility of polymer layers was analyzed. The lateral self-diffusion of chains was also studied and discussed. (author)
Dynamical properties of fractal networks: Scaling, numerical simulations, and physical realizations
International Nuclear Information System (INIS)
Nakayama, T.; Yakubo, K.; Orbach, R.L.
1994-01-01
This article describes the advances that have been made over the past ten years on the problem of fracton excitations in fractal structures. The relevant systems to this subject are so numerous that focus is limited to a specific structure, the percolating network. Recent progress has followed three directions: scaling, numerical simulations, and experiment. In a happy coincidence, large-scale computations, especially those involving array processors, have become possible in recent years. Experimental techniques such as light- and neutron-scattering experiments have also been developed. Together, they form the basis for a review article useful as a guide to understanding these developments and for charting future research directions. In addition, new numerical simulation results for the dynamical properties of diluted antiferromagnets are presented and interpreted in terms of scaling arguments. The authors hope this article will bring the major advances and future issues facing this field into clearer focus, and will stimulate further research on the dynamical properties of random systems
Directory of Open Access Journals (Sweden)
Mir Hamid Reza Ghoreishy
2013-06-01
Full Text Available A high performance passenger tire tread compound was optimized for its mechanical, dynamical and thermal properties. A reference compound was based on a blend of SBR and BR, sulfur and other ingredients without accelerator, carbon black and aromatic oil. The effects of CBS/TMTD and TBBS/TMTD as accelerator systems were studied with different quantities and the best accelerator system was chosen. Then, the blends of N330 and N550 carbon blacks were added in different quantities and the properties of these samples were studied to determine the best carbon black blend. Finally, the effect of different quantities of aromatic oil was investigated and the optimized quantity of aromatic oil and the final properties of tire tread compound were defined. The mechanical and dynamical tests were carried out on appropriate samples to determine tensile strength, elongation-at-break, fatigue-to-failure, abrasion resistance, hardness, resilience, dynamical-mechanical properties and temperature rise due to the heat build-up. The results showed that the compound containing 0.8 phr CBS, 0.7 phr TMTD, 40 phr N330,20 phr N550 and 15 phr aromatic oils demonstrated the best properties.
Energy Technology Data Exchange (ETDEWEB)
Lewis, L.H., E-mail: lhlewis@neu.edu [Department of Chemical Engineering, Northeastern University, Boston, MA 02115 (United States); Department of Mechanical and Industrial Engineering, Northeastern University, Boston, MA 02115 (United States); George J. Kostas Research Institute for Homeland Security, Northeastern University, Burlington, MA (United States); Barua, R., E-mail: radhika.barua@gmail.com [Department of Chemical Engineering, Northeastern University, Boston, MA 02115 (United States); Department of Mechanical and Industrial Engineering, Northeastern University, Boston, MA 02115 (United States); George J. Kostas Research Institute for Homeland Security, Northeastern University, Burlington, MA (United States); Lejeune, B. [Department of Chemical Engineering, Northeastern University, Boston, MA 02115 (United States); George J. Kostas Research Institute for Homeland Security, Northeastern University, Burlington, MA (United States)
2015-11-25
Understanding correlations between crystal structure and magnetism is key to tuning the response of magnetic materials systems that exhibit large functional effects in response to small excursions in magnetic field or strain. To this end, temperature-dependent structure-magnetic property correlations are reported in samples of AlFe{sub 2}B{sub 2} with the orthorhombic AlMn{sub 2}B{sub 2}-type layered structure as it traverses a thermally-hysteretic first-order magnetic phase change at a transition temperature of T{sub t} = 280 K. Temperature-dependent x-ray diffraction carried out in the temperature range 200 K ≤ T ≤ 298 K reveals that the a and b lattice parameters increase by 0.2% and 0.1% respectively upon heating, while the c lattice parameter decreases by 0.3%, providing a conserved unit cell volume through T{sub t}. A very small volumetric thermal expansion coefficient 4.4 × 10{sup −6}/K is determined in this temperature range that is one order of magnitude smaller than that of aluminum and only slightly larger than that of Invar. The latent heat of transformation associated with this magnetostructural phase transformation is determined as 4.4 J/g, similar to that of other magnetostructural materials. Overall, these features confirm a first-order thermodynamic phase change in the AlFe{sub 2}B{sub 2} system that emphasizes strong coupling between the magnetic spins and the lattice to support potential magnetofunctional applications for energy transformation and harvesting. - Highlights: • AlFe{sub 2}B{sub 2} undergoes a first-order magnetostructural transformation near room temperature. • The AlFe{sub 2}B{sub 2} Curie transition is thermally hysteretic and magnetic field dependent. • XRD reveals a volume-conserved change in the lattice constants of the AlFe{sub 2}B{sub 2} unit cell. • The latent heat of the magnetostructural transformation is determined as 4.4 J/g. • Results emphasize strong coupling between the magnetic spins and the lattice
2010-09-01
Influences of microstructure and properties of an aluminium alloy on resistance to dynamic perforation are predicted using a decoupled multiscale ... simulated performance. Library parameters typical for aluminium alloys (Kohn, 1969) are used for the macroscopic equation of state of Al 2139, details of...Two-Scale Modelling of Effects of Microstructure and Thermomechanical Properties on Dynamic Performance of an Aluminium Alloy by J. D
Luo, Zhongkui; Feng, Wenting; Luo, Yiqi; Baldock, Jeff; Wang, Enli
2017-10-01
Soil organic carbon (SOC) dynamics are regulated by the complex interplay of climatic, edaphic and biotic conditions. However, the interrelation of SOC and these drivers and their potential connection networks are rarely assessed quantitatively. Using observations of SOC dynamics with detailed soil properties from 90 field trials at 28 sites under different agroecosystems across the Australian cropping regions, we investigated the direct and indirect effects of climate, soil properties, carbon (C) inputs and soil C pools (a total of 17 variables) on SOC change rate (r C , Mg C ha -1 yr -1 ). Among these variables, we found that the most influential variables on r C were the average C input amount and annual precipitation, and the total SOC stock at the beginning of the trials. Overall, C inputs (including C input amount and pasture frequency in the crop rotation system) accounted for 27% of the relative influence on r C , followed by climate 25% (including precipitation and temperature), soil C pools 24% (including pool size and composition) and soil properties (such as cation exchange capacity, clay content, bulk density) 24%. Path analysis identified a network of intercorrelations of climate, soil properties, C inputs and soil C pools in determining r C . The direct correlation of r C with climate was significantly weakened if removing the effects of soil properties and C pools, and vice versa. These results reveal the relative importance of climate, soil properties, C inputs and C pools and their complex interconnections in regulating SOC dynamics. Ignorance of the impact of changes in soil properties, C pool composition and C input (quantity and quality) on SOC dynamics is likely one of the main sources of uncertainty in SOC predictions from the process-based SOC models. © 2017 John Wiley & Sons Ltd.
Covalent dye attachment influences the dynamics and conformational properties of flexible peptides.
Directory of Open Access Journals (Sweden)
Manuel P Luitz
Full Text Available Fluorescence spectroscopy techniques like Förster resonance energy transfer (FRET and fluorescence correlation spectroscopy (FCS have become important tools for the in vitro and in vivo investigation of conformational dynamics in biomolecules. These methods rely on the distance-dependent quenching of the fluorescence signal of a donor fluorophore either by a fluorescent acceptor fluorophore (FRET or a non-fluorescent quencher, as used in FCS with photoinduced electron transfer (PET. The attachment of fluorophores to the molecule of interest can potentially alter the molecular properties and may affect the relevant conformational states and dynamics especially of flexible biomolecules like intrinsically disordered proteins (IDP. Using the intrinsically disordered S-peptide as a model system, we investigate the impact of terminal fluorescence labeling on the molecular properties. We perform extensive molecular dynamics simulations on the labeled and unlabeled peptide and compare the results with in vitro PET-FCS measurements. Experimental and simulated timescales of end-to-end fluctuations were found in excellent agreement. Comparison between simulations with and without labels reveal that the π-stacking interaction between the fluorophore labels traps the conformation of S-peptide in a single dominant state, while the unlabeled peptide undergoes continuous conformational rearrangements. Furthermore, we find that the open to closed transition rate of S-peptide is decreased by at least one order of magnitude by the fluorophore attachment. Our approach combining experimental and in silico methods provides a benchmark for the simulations and reveals the significant effect that fluorescence labeling can have on the conformational dynamics of small biomolecules, at least for inherently flexible short peptides. The presented protocol is not only useful for comparing PET-FCS experiments with simulation results but provides a strategy to minimize the
Statistical properties of anti-symmetrized molecular dynamics
International Nuclear Information System (INIS)
Ohnishi, A.; Randrup, J.
1993-01-01
We study the statistical equilibrium properties of the recently developed anti-symmetrized molecular dynamics model for heavy-ion reactions. We consider A non-interacting fermions in one dimension, either bound in a common harmonic potential or moving freely within an interval, and perform a Metropolis sampling of the corresponding parameter space. Generally the average excitation and the specific heat, considered as functions of the imposed temperature, behave in a classical manner when the canonical weight is calculated in the mean-field approximation. However, it is possible to obtain results that are much closer to the quantal behavior by modifying the weight to take approximate account of the energy fluctuations within the individual wave packets. (orig.)
The need for speed: informed land acquisitions for conservation in a dynamic property market.
McDonald-Madden, Eve; Bode, Michael; Game, Edward T; Grantham, Hedley; Possingham, Hugh P
2008-11-01
Land acquisition is a common approach to biodiversity conservation but is typically subject to property availability on the public market. Consequently, conservation plans are often unable to be implemented as intended. When properties come on the market, conservation agencies must make a choice: purchase immediately, often without a detailed knowledge of its biodiversity value; survey the parcel and accept the risk that it may be removed from the market during this process; or not purchase and hope a better parcel comes on the market at a later date. We describe both an optimal method, using stochastic dynamic programming, and a simple rule of thumb for making such decisions. The solutions to this problem illustrate how optimal conservation is necessarily dynamic and requires explicit consideration of both the time period allowed for implementation and the availability of properties.
Grauer, Jared A.; Morelli, Eugene A.
2013-01-01
A nonlinear simulation of the NASA Generic Transport Model was used to investigate the effects of errors in sensor measurements, mass properties, and aircraft geometry on the accuracy of dynamic models identified from flight data. Measurements from a typical system identification maneuver were systematically and progressively deteriorated and then used to estimate stability and control derivatives within a Monte Carlo analysis. Based on the results, recommendations were provided for maximum allowable errors in sensor measurements, mass properties, and aircraft geometry to achieve desired levels of dynamic modeling accuracy. Results using other flight conditions, parameter estimation methods, and a full-scale F-16 nonlinear aircraft simulation were compared with these recommendations.
The PTFE-nanocomposites mechanical properties for transport systems dynamic sealing devices elements
Mashkov, Y. K.; Egorova, V. A.; Chemisenko, O. V.; Maliy, O. V.
2017-06-01
The mechanical properties study results of polymer nanocomposites based on polytetrafluoroethylene with modifiers in the form of micro- and nanoscale cryptocrystalline graphite and silicon dioxide powders are determined. The nanocomposites mechanical properties determined values provide high sealing degree of transport systems dynamic sealing devices elements. When the temperature changes from cryogenic to high positive then the elastic modulus, tensile strength decrease significantly and nonlinearly, the latter limits the composite usage in heavily loaded tribosystems operating at elevated temperatures.
Investigation of static and dynamic properties of condensed matter by using neutron scattering
International Nuclear Information System (INIS)
Davidovic, M.
1997-01-01
Possibilities of using neutron scattering for investigating microscopic properties of materials are analyzed. Basic neutron scattering theory is presented and its use in structure and dynamics analyses of condense systems. (author)
International Nuclear Information System (INIS)
Del Ben, Mauro; Hutter, Jürg; VandeVondele, Joost
2015-01-01
Water is a ubiquitous liquid that displays a wide range of anomalous properties and has a delicate structure that challenges experiment and simulation alike. The various intermolecular interactions that play an important role, such as repulsion, polarization, hydrogen bonding, and van der Waals interactions, are often difficult to reproduce faithfully in atomistic models. Here, electronic structure theories including all these interactions at equal footing, which requires the inclusion of non-local electron correlation, are used to describe structure and dynamics of bulk liquid water. Isobaric-isothermal (NpT) ensemble simulations based on the Random Phase Approximation (RPA) yield excellent density (0.994 g/ml) and fair radial distribution functions, while various other density functional approximations produce scattered results (0.8-1.2 g/ml). Molecular dynamics simulation in the microcanonical (NVE) ensemble based on Møller-Plesset perturbation theory (MP2) yields dynamical properties in the condensed phase, namely, the infrared spectrum and diffusion constant. At the MP2 and RPA levels of theory, ice is correctly predicted to float on water, resolving one of the anomalies as resulting from a delicate balance between van der Waals and hydrogen bonding interactions. For several properties, obtaining quantitative agreement with experiment requires correction for nuclear quantum effects (NQEs), highlighting their importance, for structure, dynamics, and electronic properties. A computed NQE shift of 0.6 eV for the band gap and absorption spectrum illustrates the latter. Giving access to both structure and dynamics of condensed phase systems, non-local electron correlation will increasingly be used to study systems where weak interactions are of paramount importance
Directory of Open Access Journals (Sweden)
ZHANG Yongzhi
2016-10-01
Full Text Available A dynamic fuzzy RBF neural network model was built to predict the mechanical properties of welded joints, and the purpose of the model was to overcome the shortcomings of static neural networks including structural identification, dynamic sample training and learning algorithm. The structure and parameters of the model are no longer head of default, dynamic adaptive adjustment in the training, suitable for dynamic sample data for learning, learning algorithm introduces hierarchical learning and fuzzy rule pruning strategy, to accelerate the training speed of model and make the model more compact. Simulation of the model was carried out by using three kinds of thickness and different process TC4 titanium alloy TIG welding test data. The results show that the model has higher prediction accuracy, which is suitable for predicting the mechanical properties of welded joints, and has opened up a new way for the on-line control of the welding process.
Source properties of dynamic rupture pulses with off-fault plasticity
Gabriel, A.-A.
2013-08-01
Large dynamic stresses near earthquake rupture fronts may induce an inelastic response of the surrounding materials, leading to increased energy absorption that may affect dynamic rupture. We systematically investigate the effects of off-fault plastic energy dissipation in 2-D in-plane dynamic rupture simulations under velocity-and-state-dependent friction with severe weakening at high slip velocity. We find that plasticity does not alter the nature of the transitions between different rupture styles (decaying versus growing, pulse-like versus crack-like, and subshear versus supershear ruptures) but increases their required background stress and nucleation size. We systematically quantify the effect of amplitude and orientation of background shear stresses on the asymptotic properties of self-similar pulse-like ruptures: peak slip rate, rupture speed, healing front speed, slip gradient, and the relative contribution of plastic strain to seismic moment. Peak slip velocity and rupture speed remain bounded. From fracture mechanics arguments, we derive a nonlinear relation between their limiting values, appropriate also for crack-like and supershear ruptures. At low background stress, plasticity turns self-similar pulses into steady state pulses, for which plastic strain contributes significantly to the seismic moment. We find that the closeness to failure of the background stress state is an adequate predictor of rupture speed for relatively slow events. Our proposed relations between state of stress and earthquake source properties in the presence of off-fault plasticity may contribute to the improved interpretation of earthquake observations and to pseudodynamic source modeling for ground motion prediction.
Energy Technology Data Exchange (ETDEWEB)
Ji, Pengfei; Zhang, Yuwen, E-mail: zhangyu@missouri.edu [Department of Mechanical and Aerospace Engineering, University of Missouri, Columbia, Missouri 65211 (United States); Yang, Mo [College of Energy and Power Engineering, University of Shanghai for Science and Technology, Shanghai 200093 (China)
2013-12-21
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.
International Nuclear Information System (INIS)
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2013-01-01
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective
Ji, Pengfei; Zhang, Yuwen; Yang, Mo
2013-12-01
The structural, dynamic, and vibrational properties during heat transfer process in Si/Ge superlattices are studied by analyzing the trajectories generated by the ab initio Car-Parrinello molecular dynamics simulation. The radial distribution functions and mean square displacements are calculated and further discussions are made to explain and probe the structural changes relating to the heat transfer phenomenon. Furthermore, the vibrational density of states of the two layers (Si/Ge) are computed and plotted to analyze the contributions of phonons with different frequencies to the heat conduction. Coherent heat conduction of the low frequency phonons is found and their contributions to facilitate heat transfer are confirmed. The Car-Parrinello molecular dynamics simulation outputs in the work show reasonable thermophysical results of the thermal energy transport process and shed light on the potential applications of treating the heat transfer in the superlattices of semiconductor materials from a quantum mechanical molecular dynamics simulation perspective.
Surface, dynamic and structural properties of liquid Al-Ti alloys
International Nuclear Information System (INIS)
Novakovic, R.; Giuranno, D.; Ricci, E.; Tuissi, A.; Wunderlich, R.; Fecht, H.-J.; Egry, I.
2012-01-01
The systems containing highly reactive element such as Ti are the most difficult to be determined experimentally and therefore, it is often necessary to estimate the missing values by theoretical models. The thermodynamic data of the Al-Ti system are scarce, its phase diagram is still incomplete and there are very few data on the thermophysical properties of Al-Ti melts. The study on surface, dynamic and static structural properties of liquid Al-Ti alloys has been carried out within the framework of the Compound Formation Model. In spite of the experimental difficulties, the surface tension of liquid Al-2 at.%Ti alloy has been measured over a temperature range by the pinned drop method.
The influence of quench atomic disorder on the magnetocaloric properties of Ni–Co–Mn–In alloys
International Nuclear Information System (INIS)
Singh, Sandeep; Glavatskyy, Illya; Biswas, C.
2014-01-01
Highlights: • Large magnetic entropy change (ΔS m = 11 J/Kg K) at 1.5 Tesla above 300 K is obtained. • The peak value of ΔS m is higher in disordered system. • Refrigeration capacity (RC) is unaffected by the quenched atomic disorder. - Abstract: The magnetocaloric effect in Ni–Co–Mn–In alloys is studied at low magnetic field, across the first order magnetostructural transition. The Co doping at Ni site induces the large magnetic entropy change (ΔS m ) above room temperature. The large ΔS m of 11 J/Kg K has been observed for disordered Ni 1.81 Co 0.22 Mn 1.46 In 0.51 alloy at 337 K at an applied field of 1.5 Tesla. The influence of quench atomic disorder on the magnetocaloric properties of Ni–Co–Mn–In alloys has been studied. The atomic disorder significantly increases the peak value of ΔS m and decreases the peak width. The refrigeration capacity (RC) is almost unchanged with atomic disorder
MAPPING OF RESERVOIR PROPERTIES AND FACIES THROUGH INTEGRATION OF STATIC AND DYNAMIC DATA
Energy Technology Data Exchange (ETDEWEB)
Albert C. Reynolds; Dean S. Oliver; Fengjun Zhang; Yannong Dong; Jan Arild Skjervheim; Ning Liu
2003-01-01
Knowledge of the distribution of permeability and porosity in a reservoir is necessary for the prediction of future oil production, estimation of the location of bypassed oil, and optimization of reservoir management. But while the volume of data that can potentially provide information on reservoir architecture and fluid distributions has increased enormously in the past decade, it is not yet possible to make use of all the available data in an integrated fashion. While it is relatively easy to generate plausible reservoir models that honor static data such as core, log, and seismic data, it is far more difficult to generate plausible reservoir models that honor dynamic data such as transient pressures, saturations, and flow rates. As a result, the uncertainty in reservoir properties is higher than it could be and reservoir management can not be optimized. The goal of this project is to develop computationally efficient automatic history matching techniques for generating geologically plausible reservoir models which honor both static and dynamic data. Solution of this problem is necessary for the quantification of uncertainty in future reservoir performance predictions and for the optimization of reservoir management. Facies (defined here as regions of relatively uniform petrophysical properties) are common features of all reservoirs. Because the flow properties of the various facies can vary greatly, knowledge of the location of facies boundaries is of utmost importance for the prediction of reservoir performance and for the optimization of reservoir management. When the boundaries between facies are fairly well known, but flow properties are poorly known, the average properties for all facies can be determined using traditional techniques. Traditional history matching honors dynamic data by adjusting petrophysical properties in large areas, but in the process of adjusting the reservoir model ignores the static data and often results in implausible reservoir
Special Aspects of Dynamic Properties of Combination Jet Effectors for Flying Vehicle Control
Directory of Open Access Journals (Sweden)
Val. V. Zelencov
2015-01-01
Full Text Available The paper considers an experimental study of special aspects of disturbed flow region dynamics that is formed when an injected high-pressure gas jet interacts with a supersonic crossflow of gas nearby a surface of a nozzle or a plate. The study objective was to determine a difference of the pressure distribution in the region and its sizes under dynamic action from stationary flow characteristics.The experiment involved measuring pressure distribution on the surface of a nozzle or a plate along with high-speed filming of the flow.The study has revealed that the difference in size of the disturbed flow region and the flow distribution is observed only in transition segments: under injected jet stagnation pressure increase or decrease. The region is formed with a time lag close to zero under pulsation frequencies used. The disturbed flow region size and boundary shape and pressure distribution in constant pressure segment are independent of jet pulsation.It was determined that the dynamic properties (i.e. time of formation of disturbed flow region depend of induced force and crossflow properties.Disturbed flow region size behavior in time domain can be represented by an aperiodic element with a time constant significantly smaller than that of the gas-feed circuit.The results gained make it possible to state that in assessing dynamic properties of combination jet effectors it is sufficient to take into account gas generator and gas-feed circuit which response is significantly slower than that of the disturbed flow region.The recommendations based on the study results can be used for supersonic and hypersonic flying vehicle design.
Dynamical Properties of a Living Nematic
Genkin, Mikhail
The systems, which are made of a large number or interacting particles, or agents that convert the energy stored in the environment into mechanical motion, are called active systems, or active matter. The examples of active matter include both living and synthetic systems. The size of agents varies significantly: bird flocks and fish schools represent macroscopic active systems, while suspensions of living organisms or artificial colloidal particles are examples of microscopic ones. In this work, I studied one of the simplest realization of active matter termed living (or active) nematics, that can be conceived by mixing swimming bacteria and nematic liquid crystal. Using modeling, numerical simulations and experiments I studied various dynamical properties of active nematics. This work hints into new methods of control and manipulation of active matter. Active nematic exhibits complex spatiotemporal behavior manifested by formation, proliferation, and annihilation of topological defects. A new computational 2D model coupling nematic liquid crystal and swimming bacteria dynamics have been proposed. We investigated the developed system of partial differential equations analytically and integrated it numerically using the highly efficient parallel GPU code. The integration results are in a very good agreement with other theoretical and experimental studies. In addition, our model revealed a number of testable phenomena. The major model prediction (bacteria accumulation in positive and depletion in negative topological defects) was tested by a dedicated experiment. We extended our model to study active nematics in a biphasic state, where nematic and isotropic phases coexist. Typically this coexistence is manifested by formation of tactoids - isotropic elongated regions surrounded by nematic phase, or nematic regions surrounded by isotropic phase. Using numerical integration, we revealed fundamental properties of such systems. Our main model outcome - spontaneous
Wang, Cong; He, Xian-Tu; Zhang, Ping
2013-09-01
Thermophysical properties of hydrogen, helium, and hydrogen-helium mixtures have been investigated in the warm dense matter regime at electron number densities ranging from 6.02 × 10^{29} ∼ 2.41 × 10^{30} m^{-3} and temperatures from 4000 to 20000 K via quantum molecular dynamics simulations. We focus on the dynamical properties such as the equation of states, diffusion coefficients, and viscosity. Mixing rules (density matching, pressure matching, and binary ionic mixing rules) have been validated by checking composite properties of pure species against that of the fully interacting mixture derived from quantum molecular dynamics simulations. These mixing rules reproduce pressures within 10% accuracy, while it is 75% and 50% for the diffusion and viscosity, respectively. The binary ionic mixing rule moves the results into better agreement. Predictions from one component plasma model are also provided and discussed.
Directory of Open Access Journals (Sweden)
AH Huang
2010-02-01
Full Text Available Mesenchymal stem cells (MSCs are an attractive cell source for cartilage tissue engineering given their ability to undergo chondrogenesis in 3D culture systems. Mechanical forces play an important role in regulating both cartilage development and MSC chondrogenic gene expression, however, mechanical stimulation has yet to enhance the mechanical properties of engineered constructs. In this study, we applied long-term dynamic compression to MSC-seeded constructs and assessed whether varying pre-culture duration, loading regimens and inclusion of TGF-beta3 during loading would influence functional outcomes and these phenotypic transitions. Loading initiated before chondrogenesis decreased functional maturation, although chondrogenic gene expression increased. In contrast, loading initiated after chondrogenesis and matrix elaboration further improved the mechanical properties of MSC-based constructs, but only when TGF-beta3 levels were maintained and under specific loading parameters. Although matrix quantity was not affected by dynamic compression, matrix distribution, assessed histologically and by FT-IRIS analysis, was significantly improved on the micro- (pericellular and macro- (construct expanse scales. Further, whole genome expression profiling revealed marked shifts in the molecular topography with dynamic loading. These results demonstrate, for the first time, that dynamic compressive loading initiated after a sufficient period of chondro-induction and with sustained TGF-beta exposure enhances matrix distribution and the mechanical properties of MSC-seeded constructs.
Mechanical properties of dynamic diffusion bonded joints in a mild alloy steel
International Nuclear Information System (INIS)
Gomez de Salazar, J. M.; Urena, A.; Menendez, M.
2001-01-01
Mechanical properties in Dynamic Diffusion Bonded (DDB) in a A.S.T.M. 1045 steel (=.45%C) joints were studied. The thermomechanical cycle added to the process, favours both the initial deformation stage and probably the diffusion mechanisms which participate in bond formation. (Author) 11 refs
Dynamics of coarsening in multicomponent lipid vesicles with non-uniform mechanical properties
Funkhouser, Chloe M.; Solis, Francisco J.; Thornton, K.
2014-04-01
Multicomponent lipid vesicles are commonly used as a model system for the complex plasma membrane. One phenomenon that is studied using such model systems is phase separation. Vesicles composed of simple lipid mixtures can phase-separate into liquid-ordered and liquid-disordered phases, and since these phases can have different mechanical properties, this separation can lead to changes in the shape of the vesicle. In this work, we investigate the dynamics of phase separation in multicomponent lipid vesicles, using a model that couples composition to mechanical properties such as bending rigidity and spontaneous curvature. The model allows the vesicle surface to deform while conserving surface area and composition. For vesicles initialized as spheres, we study the effects of phase fraction and spontaneous curvature. We additionally initialize two systems with elongated, spheroidal shapes. Dynamic behavior is contrasted in systems where only one phase has a spontaneous curvature similar to the overall vesicle surface curvature and systems where the spontaneous curvatures of both phases are similar to the overall curvature. The bending energy contribution is typically found to slow the dynamics by stabilizing configurations with multiple domains. Such multiple-domain configurations are found more often in vesicles with spheroidal shapes than in nearly spherical vesicles.
M. Wachsmuth (Malte); T.A. Knoch (Tobias); K. Rippe (Karsten)
2016-01-01
textabstractBackground: Genome organization into subchromosomal topologically associating domains (TADs) is linked to cell-type-specific gene expression programs. However, dynamic properties of such domains remain elusive, and it is unclear how domain plasticity modulates genomic accessibility for
Quantum molecular dynamics simulations of thermophysical properties of fluid ethane
Zhang, Yujuan; Wang, Cong; Zheng, Fawei; Zhang, Ping
2012-01-01
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present new results for the equation of state of fluid ethane in the warm dense region. The optical conductivity is calculated via the Kubo-Greenwood formula from which the dc conductivity and optical reflectivity are derived. The close correlation between the nonmetal-metal transition of ethane and its decomposition...
Discrete ergodic Jacobi matrices: Spectral properties and Quantum dynamical bounds
Han, Rui
2017-01-01
In this thesis we study discrete quasiperiodic Jacobi operators as well as ergodic operators driven by more general zero topological entropy dynamics. Such operators are deeply connected to physics (quantum Hall effect and graphene) and have enjoyed great attention from mathematics (e.g. several of Simon’s problems). The thesis has two main themes. First, to study spectral properties of quasiperiodic Jacobi matrices, in particular when off-diagonal sampling function has non-zero winding numbe...
Dynamic adsorption property of xenon on activated carbon and carbon molecular sieves
International Nuclear Information System (INIS)
Feng Shujuan; Zhou Guoqing; Jin Yuren; Zhou Chongyang
2010-01-01
In order to select well adsorptive xenon adsorbent, the dynamic adsorption property of xenon on activated carbon and carbon molecular sieves (CMS) was studied by measuring the xenon dynamic adsorption coefficient as a function velocity of gas, temperature, carrier gas, pressure and concentration of CO 2 . The results show that the highest value of xenon dynamic adsorption coefficient is on CMS1, and the second highest value is on CMS2; when the xenon concentration is less than 10 -5 mol/L or concentration of CO 2 is less than 5 x 10 -5 mol/L, the xenon dynamic adsorption coefficient nearly keeps constant at the specific experimental flow rate. Then the xenon dynamic adsorption coefficient would vary when it was mixed with different kind of carrier gas and become less at more than 5 x 10 -5 mol/L concentration of CO 2 . And the maximal effect factors are temperature and pressure. Therefore, the feasible measures to improve the xenon capability are to cool the adsorbent and increase adsorption pressure. (authors)
Thermophysical properties of fluids: dynamic viscosity and thermal conductivity
Latini, G.
2017-11-01
Thermophysical properties of fluids strongly depend upon atomic and molecular structure, complex systems governed by physics laws providing the time evolution. Theoretically the knowledge of the initial position and velocity of each atom, of the interaction forces and of the boundary conditions, leads to the solution; actually this approach contains too many variables and it is generally impossible to obtain an acceptable solution. In many cases it is only possible to calculate or to measure some macroscopic properties of fluids (pressure, temperature, molar volume, heat capacities...). The ideal gas “law,” PV = nRT, was one of the first important correlations of properties and the deviations from this law for real gases were usefully proposed. Moreover the statistical mechanics leads for example to the “hard-sphere” model providing the link between the transport properties and the molecular size and speed of the molecules. Further approximations take into account the intermolecular interactions (the potential functions) which can be used to describe attractions and repulsions. In any case thermodynamics reduces experimental or theoretical efforts by relating one physical property to another: the Clausius-Clapeyron equation provides a classical example of this method and the PVT function must be known accurately. However, in spite of the useful developments in molecular theory and computers technology, often it is usual to search for physical properties when the existing theories are not reliable and experimental data are not available: the required value of the physical or thermophysical property must be estimated or predicted (very often estimation and prediction are improperly used as synonymous). In some cases empirical correlations are useful, if it is clearly defined the range of conditions on which they are based. This work is concerned with dynamic viscosity µ and thermal conductivity λ and is based on clear and important rules to be respected
Exploring the Local Elastic Properties of Bilayer Membranes Using Molecular Dynamics Simulations
DEFF Research Database (Denmark)
Pieffet, Gilles; Botero, Alonso; Peters, Günther H.J.
2014-01-01
Membrane mechanical elastic properties regulate a variety of cellular processes involving local membrane deformation, such as ion channel function and vesicle fusion. In this work, we used molecular dynamics simulations to estimate the local elastic properties of a membrane. For this, we calculated...... the stretching process in molecular detail, allowing us to fit this profile to a previously proposed continuum elastic model. Through this approach, we calculated an effective membrane spring constant of 42 kJ-2.mol-1, which is in good agreement with the PMF calculation. Furthermore, the solvation energy we...
Directory of Open Access Journals (Sweden)
Bingol Suat
2015-01-01
Full Text Available The geometric structural optimization, electronic band structure, total density of states for valence electrons, density of states for phonons, optical, dynamical, and thermodynamical features of cesium chloride have been investigated by linearized augmented plane wave method using the density functional theory under the generalized gradient approximation. Ground state properties of cesium chloride are studied. The calculated ground state properties are consistent with experimental results. Calculated band structure indicates that the cesium chloride structure has an indirect band gap value of 5.46 eV and is an insulator. From the obtained phonon spectra, the cesium chloride structure is dynamically stable along the various directions in the Brillouin zone. Temperature dependent thermodynamic properties are studied using the harmonic approximation model.
Molecular Dynamics Simulation for the Mechanical Properties of CNT/Polymer Nanocomposites
International Nuclear Information System (INIS)
Yang, Seung Hwa; Cho, Maeg Hyo
2007-01-01
In order to obtain mechanical properties of CNT/Polymer nano-composites, molecular dynamics simulation is performed. Overall system was modeled as a flexible unit cell in which carbon nanotubes are embedded into a polyethylene matrix for N σ T ensemble simulation. COMPASS force field was chosen to describe inter and intra molecular potential and bulk effect was achieved via periodic boundary conditions. In CNT-polymer interface, only Lennard-Jones non-bond potential was considered. Using Parrinello-Rahman fluctuation method, mechanical properties of orthotropic nano-composites under various temperatures were successfully obtained. Also, we investigated thermal behavior of the short CNT reinforced nanocomposites system with predicting glass transition temperature
Adak, Nitai Chandra; Chhetri, Suman; Murmu, Naresh Chandra; Samanta, Pranab; Kuila, Tapas
2018-03-01
The Carbon fiber (CF)/epoxy composites are being used in the automotive and aerospace industries owing to their high specific mechanical strength to weight ratio compared to the other conventional metal and alloys. However, the low interfacial adhesion between fiber and polymer matrix results the inter-laminar fracture of the composites. Effects of different carbonaceous nanomaterials i.e., carbon nanotubes (CNT), graphene nanosheets (GNPs), graphene oxide (GO) etc. on the static mechanical properties of the composites were investigated in detail. Only a few works focused on the improvement of the dynamic mechanical of the CF/epoxy composites. Herein, the effect of thermally reduced grapheme oxide (TRGO) on the dynamic mechanical properties of the CF/epoxy composites was investigated. At first, GO was synthesized using modified Hummers method and then reduced the synthesized GO inside a vacuum oven at 800 °C for 5 min. The prepared TRGO was dispersed in the epoxy resin to modify the epoxy matrix. Then, a number of TRGO/CF/epoxy laminates were manufactured incorporating different wt% of TRGO by vacuum assisted resin transfer molding (VARTM) technique. The developed laminates were cured at room temperature for 24 h and then post cured at 120 °C for 2 h. The dynamic mechanical analyzer (DMA 8000 Perkin Elmer) was used to examine the dynamic mechanical properties of the TRGO/CF/epoxy composites according to ASTM D7028. The dimension of the specimen was 44×10×2.4 mm3 for the DMA test. This test was carried out under flexural loading mode (duel cantilever) at a frequency of 1 Hz and amplitude of 50 μm. The temperature was ramped from 30 to 200 °C with a heating rate of 5 °C min-1. The dynamic mechanical analysis of the 0.2 wt% TRGO incorporated CF/epoxy composites showed ~ 96% enhancement in storage modulus and ~ 12 °C increments in glass transition temperature (Tg) compared to the base CF/epoxy composites. The fiber-matrix interaction was studied by Cole
Structural and dynamical properties of the porins OmpF and OmpC: insights from molecular simulations
International Nuclear Information System (INIS)
Kumar, Amit; Hajjar, Eric; Ruggerone, Paolo; Ceccarelli, Matteo
2010-01-01
In this paper we investigate the structural and dynamical properties of the two major porins (OmpF and OmpC) in Escherichia coli, using molecular dynamics (MD) simulations. In particular we characterized the atomic fluctuations, correlated motions, temperature dependence, solvent-accessible cross-sectional area and water dynamics in the key regions of the two channels. Our in-depth analysis allows us to highlight the importance of both the key conserved and substituted residues between OmpF and OmpC. The latter is characterized by a narrower and longer constriction region with respect to OmpF. OmpC also showed a higher stability upon increasing temperature. We then present the results of transport properties by using accelerated MD simulations to probe the diffusion of norfloxacin (a fluoroquinolone antibiotic) through the two porins OmpF/OmpC. Our study constitutes a step forward towards understanding the structure-function relationship of the two porins' channels. This will benefit the research of antibacterials with improved permeation properties and nanopores that aim to use these porins as sensing systems.
Properties of liquid clusters in large-scale molecular dynamics nucleation simulations
International Nuclear Information System (INIS)
Angélil, Raymond; Diemand, Jürg; Tanaka, Kyoko K.; Tanaka, Hidekazu
2014-01-01
We have performed large-scale Lennard-Jones molecular dynamics simulations of homogeneous vapor-to-liquid nucleation, with 10 9 atoms. This large number allows us to resolve extremely low nucleation rates, and also provides excellent statistics for cluster properties over a wide range of cluster sizes. The nucleation rates, cluster growth rates, and size distributions are presented in Diemand et al. [J. Chem. Phys. 139, 74309 (2013)], while this paper analyses the properties of the clusters. We explore the cluster temperatures, density profiles, potential energies, and shapes. A thorough understanding of the properties of the clusters is crucial to the formulation of nucleation models. Significant latent heat is retained by stable clusters, by as much as ΔkT = 0.1ε for clusters with size i = 100. We find that the clusters deviate remarkably from spherical—with ellipsoidal axis ratios for critical cluster sizes typically within b/c = 0.7 ± 0.05 and a/c = 0.5 ± 0.05. We examine cluster spin angular momentum, and find that it plays a negligible role in the cluster dynamics. The interfaces of large, stable clusters are thinner than planar equilibrium interfaces by 10%−30%. At the critical cluster size, the cluster central densities are between 5% and 30% lower than the bulk liquid expectations. These lower densities imply larger-than-expected surface areas, which increase the energy cost to form a surface, which lowers nucleation rates
Test methods for the dynamic mechanical properties of polymeric materials. Final report
Energy Technology Data Exchange (ETDEWEB)
Baker, G.K.
1980-06-01
Various test geometries and procedures for the dynamic mechanical analysis of polymers employing a mechanical spectrometer have been evaluated. The methods and materials included in this work are forced torsional pendulum testing of Kevlar/epoxy laminates and rigid urethane foams, oscillatory parallel plate testing to determine the kinetics of the cure of VCE with Hylene MP, oscillatory compressive testing of B-3223 cellular silicone, and oscillatory tensile testing of Silastic E and single Kevlar filaments. Fundamental dynamic mechanical properties, including the storage and loss moduli and loss tangent of the materials tested, were determined as a function of temperature and sometimes of frequency.
Moroni, Lorenzo; Poort, G.; van Keulen, F.; de Wijn, J.R.; van Blitterswijk, Clemens
2006-01-01
Mechanical properties of three-dimensional (3D) scaffolds can be appropriately modulated through novel fabrication techniques like 3D fiber deposition (3DF), by varying scaffold's pore size and shape. Dynamic stiffness, in particular, can be considered as an important property to optimize the
Molecular dynamics simulations of the dielectric properties of fructose aqueous solutions
International Nuclear Information System (INIS)
Sonoda, Milton T; Dolores Elola, M; Skaf, Munir S
2016-01-01
The static dielectric permittivity and dielectric relaxation properties of fructose aqueous solutions of different concentrations ranging from 1.0 to 4.0 mol l −1 are investigated by means of molecular dynamics simulations. The contributions from intra- and interspecies molecular correlations were computed individually for both the static and frequency-dependent dielectric properties, and the results were compared with the available experimental data. Simulation results in the time- and frequency-domains were analyzed and indicate that the presence of fructose has little effect on the position of the fast, high-frequency (>500 cm −1 ) components of the dielectric response spectrum. The low-frequency (<0.1 cm −1 ) components, however, are markedly influenced by sugar concentration. Our analysis indicates that fructose–fructose and fructose–water interactions strongly affect the rotational-diffusion regime of molecular motions in the solutions. Increasing fructose concentration not only enhances sugar–sugar and sugar-water low frequency contributions to the dielectric loss spectrum but also slows down the reorientational dynamics of water molecules. These results are consistent with previous computer simulations carried out for other disaccharide aqueous solutions. (paper)
Coupled light transport-heat diffusion model for laser dosimetry with dynamic optical properties
International Nuclear Information System (INIS)
London, R.A.; Glinsky, M.E.; Zimmerman, G.B.; Eder, D.C.; Jacques, S.L.
1995-01-01
The effect of dynamic optical properties on the spatial distribution of light in laser therapy is studied via numerical simulations. A two-dimensional, time dependent computer program called LATIS is used. Laser light transport is simulated with a Monte Carlo technique including anisotropic scattering and absorption. Thermal heat transport is calculated with a finite difference algorithm. Material properties are specified on a 2-D mesh and can be arbitrary functions of space and time. Arrhenius rate equations are solved for tissue damage caused by elevated temperatures. Optical properties are functions of tissue damage, as determined by previous measurements. Results are presented for the time variation of the light distribution and damage within the tissue as the optical properties of the tissue are altered
Elastic properties of surfactant monolayers at liquid-liquid interfaces: A molecular dynamics study
DEFF Research Database (Denmark)
Laradji, Mohamed; Mouritsen, Ole G.
2000-01-01
Using a simple molecular model based on the Lennard-Jones potential, we systematically study the elastic properties of liquid-liquid interfaces containing surfactant molecules by means of extensive and large-scale molecular dynamics simulations. The main elastic constants of the interface, corres...
Directory of Open Access Journals (Sweden)
Rohan Stanger
2014-01-01
Full Text Available A new technique that allows dynamic measurement of thermal properties, expansion and the elemental chemistry of the volatile matter being evolved as coal is pyrolysed is described. The thermal and other properties are measured dynamically as a function of temperature of the coal without the need for equilibration at temperature. In particular, the technique allows for continuous elemental characterisation of tars as they are evolved during pyrolysis and afterwards as a function of boiling point. The technique is demonstrated by measuring the properties of maceral concentrates from a coal. The variation in heats of reaction, thermal conductivity and expansion as a function of maceral composition is described. Combined with the elemental analysis, the results aid in the interpretation of the chemical processes contributing to the physical and thermal behaviour of the coal during pyrolysis. Potential applications in cokemaking studies are discussed.
Torsional Shear Device for Testing the Dynamic Properties of Recycled Material
Gabryś, Katarzyna; Sas, Wojciech; Soból, Emil; Głuchowski, Andrzej
2016-12-01
From the viewpoint of environmental preservation and effective utilization of resources, it is beneficial and necessary to reuse wastes, for example, concrete, as the recycled aggregates for new materials. In this work, the dynamic behavior of such aggregates under low frequency torsional loading is studied. Results show that the properties of such artificial soils match with those reported in the literature for specific natural soils.
Static and dynamic properties of QCD bound states
International Nuclear Information System (INIS)
Kubrak, Stanislav
2015-01-01
The QCD phenomenology can be faced with the framework of the coupled quark DSE, meson BSE and baryon Faddeev equation, providing non-perturbative, continuum and Poincare invariant scientific approach. The research performed throughout this thesis is twofold. From one perspective we focus on the investigation of mass spectra for mesons with total spin quantum number J=3 and arising Regge-trajectory for natural parity states J PC =1 -- ,2 ++ ,3 -- within rainbow-ladder single gluon exchange model. The other findings are concerning the impact of the pion cloud effect on J>2 meson states, baryon masses, namely on Nucleon and Delta three-body bound states and meson dynamical properties like the pion form factor.
Discrimination of time-dependent inflow properties with a cooperative dynamical system.
Ueno, Hiroshi; Tsuruyama, Tatsuaki; Nowakowski, Bogdan; Górecki, Jerzy; Yoshikawa, Kenichi
2015-10-01
Many physical, chemical, and biological systems exhibit a cooperative or sigmoidal response with respect to the input. In biochemistry, such behavior is called an allosteric effect. Here, we demonstrate that a system with such properties can be used to discriminate the amplitude or frequency of an external periodic perturbation. Numerical simulations performed for a model sigmoidal kinetics illustrate that there exists a narrow range of frequencies and amplitudes within which the system evolves toward significantly different states. Therefore, observation of system evolution should provide information about the characteristics of the perturbation. The discrimination properties for periodic perturbation are generic. They can be observed in various dynamical systems and for different types of periodic perturbation.
Influence of electrical sheet width on dynamic magnetic properties
Chevalier, T; Cornut, B
2000-01-01
Effects of the width of electrical steel sheets on dynamic magnetic properties are investigated by solving diffusion equation on the cross-section of the sheet. Linear and non-linear cases are studied, and are compared with measurement on Epstein frame. For the first one an analytical solution is found, while for the second, a 2D finite element simulation is achieved. The influence of width is highlighted for a width thickness ratio lower than 10. It is shown that the behaviour modification in such cases is conditioned by the excitation signal waveform, amplitude and also frequency.
Statistical properties of dynamical systems – Simulation and abstract computation
International Nuclear Information System (INIS)
Galatolo, Stefano; Hoyrup, Mathieu; Rojas, Cristóbal
2012-01-01
Highlights: ► A survey on results about computation and computability on the statistical properties of dynamical systems. ► Computability and non-computability results for invariant measures. ► A short proof for the computability of the convergence speed of ergodic averages. ► A kind of “constructive” version of the pointwise ergodic theorem. - Abstract: We survey an area of recent development, relating dynamics to theoretical computer science. We discuss some aspects of the theoretical simulation and computation of the long term behavior of dynamical systems. We will focus on the statistical limiting behavior and invariant measures. We present a general method allowing the algorithmic approximation at any given accuracy of invariant measures. The method can be applied in many interesting cases, as we shall explain. On the other hand, we exhibit some examples where the algorithmic approximation of invariant measures is not possible. We also explain how it is possible to compute the speed of convergence of ergodic averages (when the system is known exactly) and how this entails the computation of arbitrarily good approximations of points of the space having typical statistical behaviour (a sort of constructive version of the pointwise ergodic theorem).
Wojnarowska, Z; Rams-Baron, M; Knapik, J; Ngai, K L; Kruk, D; Paluch, M
2015-10-01
General and fundamental properties of glass-formers of various chemical bonding and physical structures have been found in the recent past. These important findings should be key to gain basic understanding of the dynamics at all time scales leading to glass transition. However, the entirety of these general properties has not been found in a single glass-former. For others to appreciate the importance of these properties, they need to collect the supporting experimental data from different glass-formers scattered over many publications. This hurdle may account for the current lack of universal recognition of the importance of these general properties by the research community. In this paper we present experimental studies of the dynamic processes over a broad range of time scales of a single glass-former, prilocaine. Practically the entire collection of fundamental properties has been found in this system. The advance should heighten the awareness of the importance of these properties in anyone's effort to solve the glass transition problem.
Dynamical properties of tertiarybutylarsine on GaAs(0 0 1) surface
Ozeki, M; Tanaka, Y
2002-01-01
The dynamical properties of tertiarybutylarsine (TBA) was studied on GaAs(0 0 1) surface using a supersonic molecular beam. The temperature and incident energy dependence of the reflected beam revealed a reaction channel of TBA on GaAs surface with a large decrease in the activation energy from 2.7 to 1.8 eV as the incident energy increases from 0.04 to 2.5 eV.
Torsional Shear Device for Testing the Dynamic Properties of Recycled Material
Directory of Open Access Journals (Sweden)
Gabryś Katarzyna
2016-12-01
Full Text Available From the viewpoint of environmental preservation and effective utilization of resources, it is beneficial and necessary to reuse wastes, for example, concrete, as the recycled aggregates for new materials. In this work, the dynamic behavior of such aggregates under low frequency torsional loading is studied. Results show that the properties of such artificial soils match with those reported in the literature for specific natural soils.
Dynamic simulation of flash drums using rigorous physical property calculations
Directory of Open Access Journals (Sweden)
F. M. Gonçalves
2007-06-01
Full Text Available The dynamics of flash drums is simulated using a formulation adequate for phase modeling with equations of state (EOS. The energy and mass balances are written as differential equations for the internal energy and the number of moles of each species. The algebraic equations of the model, solved at each time step, are those of a flash with specified internal energy, volume and mole numbers (UVN flash. A new aspect of our dynamic simulations is the use of direct iterations in phase volumes (instead of pressure for solving the algebraic equations. It was also found that an iterative procedure previously suggested in the literature for UVN flashes becomes unreliable close to phase boundaries and a new alternative is proposed. Another unusual aspect of this work is that the model expressions, including the physical properties and their analytical derivatives, were quickly implemented using computer algebra.
Rapid cable tension estimation using dynamic and mechanical properties
Martínez-Castro, Rosana E.; Jang, Shinae; Christenson, Richard E.
2016-04-01
Main tension elements are critical to the overall stability of cable-supported bridges. A dependable and rapid determination of cable tension is desired to assess the state of a cable-supported bridge and evaluate its operability. A portable smart sensor setup is presented to reduce post-processing time and deployment complexity while reliably determining cable tension using dynamic characteristics extracted from spectral analysis. A self-recording accelerometer is coupled with a single-board microcomputer that communicates wirelessly with a remote host computer. The portable smart sensing device is designed such that additional algorithms, sensors and controlling devices for various monitoring applications can be installed and operated for additional structural assessment. The tension-estimating algorithms are based on taut string theory and expand to consider bending stiffness. The successful combination of cable properties allows the use of a cable's dynamic behavior to determine tension force. The tension-estimating algorithms are experimentally validated on a through-arch steel bridge subject to ambient vibration induced by passing traffic. The tension estimation is determined in well agreement with previously determined tension values for the structure.
Alfi, V.; Cristelli, M.; Pietronero, L.; Zaccaria, A.
2009-02-01
We present a detailed study of the statistical properties of the Agent Based Model introduced in paper I [Eur. Phys. J. B, DOI: 10.1140/epjb/e2009-00028-4] and of its generalization to the multiplicative dynamics. The aim of the model is to consider the minimal elements for the understanding of the origin of the stylized facts and their self-organization. The key elements are fundamentalist agents, chartist agents, herding dynamics and price behavior. The first two elements correspond to the competition between stability and instability tendencies in the market. The herding behavior governs the possibility of the agents to change strategy and it is a crucial element of this class of models. We consider a linear approximation for the price dynamics which permits a simple interpretation of the model dynamics and, for many properties, it is possible to derive analytical results. The generalized non linear dynamics results to be extremely more sensible to the parameter space and much more difficult to analyze and control. The main results for the nature and self-organization of the stylized facts are, however, very similar in the two cases. The main peculiarity of the non linear dynamics is an enhancement of the fluctuations and a more marked evidence of the stylized facts. We will also discuss some modifications of the model to introduce more realistic elements with respect to the real markets.
Controlling steady-state and dynamical properties of atomic optical bistability
Joshi, Amitabh
2012-01-01
This book provides a comprehensive introduction to the theoretical and experimental studies of atomic optical bistability and multistability, and their dynamical properties in systems with two- and three-level inhomogeneously-broadened atoms inside an optical cavity. By making use of the modified linear absorption and dispersion, as well as the greatly enhanced nonlinearity in the three-level electromagnetically induced transparency system, the optical bistablity and efficient all-optical switching can be achieved at relatively low laser powers, which can be well controlled and manipulated. Un
Energy Technology Data Exchange (ETDEWEB)
Ju, Benxiang, E-mail: jubenxiang@qq.com [National Instrument Functional Materials Engineering Technology Research Center, Chongqing 400707 (China); Tang, Rui; Zhang, Dengyou; Yang, Bailian [National Instrument Functional Materials Engineering Technology Research Center, Chongqing 400707 (China); Yu, Miao; Liao, Changrong [College of Optoelectronic Engineering, Chongqing University, Chongqing 400044 (China)
2015-01-15
Both anisotropic and isotropic magnetorheological elastomer (MRE) samples were fabricated by using as-prepared polyurethane (PU) matrix and carbonyl iron particles. Temperature-dependent dynamic mechanical properties of MRE were investigated and analyzed. Due to the unique structural features of as-prepared matrix, temperature has a greater impact on the properties of as-prepared MRE, especially isotropic MRE. With increasing of temperature and magnetic field, MR effect of isotropic MRE can reach up to as high as 4176.5% at temperature of 80 °C, and the mechanism of the temperature-dependent in presence of magnetic field was discussed. These results indicated that MRE is a kind of temperature-dependent material, and can be cycled between MRE and MR plastomer (MRP) by varying temperature. - Highlights: • Both anisotropic and isotropic MRE were fabricated by using as-prepared matrix. • Temperature-dependent properties of MRE under magnetic field were investigated. • As-prepared MRE can transform MRE to MRP by adjusting temperature.
Respiratory system dynamical mechanical properties: modeling in time and frequency domain.
Carvalho, Alysson Roncally; Zin, Walter Araujo
2011-06-01
The mechanical properties of the respiratory system are important determinants of its function and can be severely compromised in disease. The assessment of respiratory system mechanical properties is thus essential in the management of some disorders as well as in the evaluation of respiratory system adaptations in response to an acute or chronic process. Most often, lungs and chest wall are treated as a linear dynamic system that can be expressed with differential equations, allowing determination of the system's parameters, which will reflect the mechanical properties. However, different models that encompass nonlinear characteristics and also multicompartments have been used in several approaches and most specifically in mechanically ventilated patients with acute lung injury. Additionally, the input impedance over a range of frequencies can be assessed with a convenient excitation method allowing the identification of the mechanical characteristics of the central and peripheral airways as well as lung periphery impedance. With the evolution of computational power, the airway pressure and flow can be recorded and stored for hours, and hence continuous monitoring of the respiratory system mechanical properties is already available in some mechanical ventilators. This review aims to describe some of the most frequently used models for the assessment of the respiratory system mechanical properties in both time and frequency domain.
Freeze-thaw treatment effects on the dynamic mechanical properties of articular cartilage
Directory of Open Access Journals (Sweden)
Muldrew Ken
2010-10-01
Full Text Available Abstract Background As a relatively non-regenerative tissue, articular cartilage has been targeted for cryopreservation as a method of mitigating a lack of donor tissue availability for transplant surgeries. In addition, subzero storage of articular cartilage has long been used in biomedical studies using various storage temperatures. The current investigation studies the potential for freeze-thaw to affect the mechanical properties of articular cartilage through direct comparison of various subzero storage temperatures. Methods Both subzero storage temperature as well as freezing rate were compared using control samples (4°C and samples stored at either -20°C or -80°C as well as samples first snap frozen in liquid nitrogen (-196°C prior to storage at -80°C. All samples were thawed at 37.5°C to testing temperature (22°C. Complex stiffness and hysteresis characterized load resistance and damping properties using a non-destructive, low force magnitude, dynamic indentation protocol spanning a broad loading rate range to identify the dynamic viscoelastic properties of cartilage. Results Stiffness levels remained unchanged with exposure to the various subzero temperatures. Hysteresis increased in samples snap frozen at -196°C and stored at -80°C, though remained unchanged with exposure to the other storage temperatures. Conclusions Mechanical changes shown are likely due to ice lens creation, where frost heave effects may have caused collagen damage. That storage to -20°C and -80°C did not alter the mechanical properties of articular cartilage shows that when combined with a rapid thawing protocol to 37.5°C, the tissue may successfully be stored at subzero temperatures.
Size Effect on Transport Properties of Gaseous Argon: A Molecular Dynamics Simulation Study
International Nuclear Information System (INIS)
Lee, Songhi
2014-01-01
We have carried out a series of equilibrium molecular dynamics (EMD) simulations of gaseous argon at 273.15 K and 1.00 atm for the calculation of transport properties as a function of the number of argon molecules (N). While the diffusion coefficients (D) of gaseous argon approach to the experimental measure with increasing N, the viscosities (η) and thermal conductivities (λ) obtained for N = 432 are unreliable due to the high fluctuation of the time correlation functions and those for N = 1728 are rather acceptable. Increasing further to N = 6912 has improved the MD results a little closer to the experimental measures for η and λ. Both the EMD results for η and λ for N = 6912 underestimate the experimental measures and it is not expected that the more increasing N makes the closer results to the experimental measures. One possible explanation for the large disagreement between MD results and the experimental measures for η and λ may be due to the use of LJ parameters which were used for liquid argon. In a recent study, we have examined the Green-Kubo formula for the calculation of transport properties (diffusion coefficient, viscosity, and thermal conductivity) of noble gases (He, Ne, Ar, Kr, and Xe) by carrying out a series of equilibrium molecular dynamics (EMD) simulations for the system of N=1728 at 273.15 K and 1.00 atm.1 While the diffusion coefficients (D) of noble gases were obtained through the original Green-Kubo formula, the viscosities (η) and thermal conductivities (λ) were obtained by utilizing the revised Green-Kubo formulas. The structural and dynamic properties of gaseous argon are completely different from those of liquid argon at 94.4 K and 1.374 g/cm 3 . The results for transport properties (D, η, and λ) at 273.15 K and 1.00 atm obtained from our EMD simulations are in general agreement with the experimental data and superior to the rigorous results of the kinetic theory
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S. K. Deb Nath
2017-10-01
Full Text Available Using molecular dynamics simulation, tension and bending tests of a Fe nanopillar are carried out to obtain its Young’s modulus and yield strength. Then the comparative study of Young’s modulus and yield strength of a Fe nanopillar under bending and tension are carried out varying its diameter in the range of diameter 1-15nm. We find out the reasons why bending Young’s modulus and yield strength of a Fe nanopillar are higher than those of tension Young’s modulus and yield strength of a Fe nanopillar. Using the mobility parameters of bulk Fe from the experimental study [N. Urabe and J. Weertman, Materials Science and Engineering 18, 41 (1975], its temperature dependent stress-strain relationship, yield strength and strain hardening modulus are obtained from the dislocation dynamics simulations. Strain rate dependent yield strength and strain hardening modulus of bulk Fe pillars under tension are studied. Temperature dependent creep behaviors of bulk Fe pillars under tension are also studied. To verify the soundness of the present dislocation dynamics studies of the mechanical properties of bulk Fe pillars under tension, the stress vs. strain relationship and dislocation density vs. strain of bulk Fe pillars obtained by us are compared with the published results obtained by S. Queyreau, G. Monnet, and B. Devincre, International Journal of Plasticity 25, 361 (2009.
Directory of Open Access Journals (Sweden)
Bao-guo Yao
2017-10-01
Full Text Available Porous polymeric materials, such as textile fabrics, are elastic and widely used in our daily life for garment and household products. The mechanical and dynamic heat transfer properties of porous polymeric materials, which describe the sensations during the contact process between porous polymeric materials and parts of the human body, such as the hand, primarily influence comfort sensations and aesthetic qualities of clothing. A multi-sensory measurement system and a new method were proposed to simultaneously sense the contact and characterize the mechanical and dynamic heat transfer properties of porous polymeric materials, such as textile fabrics in one instrument, with consideration of the interactions between different aspects of contact feels. The multi-sensory measurement system was developed for simulating the dynamic contact and psychological judgment processes during human hand contact with porous polymeric materials, and measuring the surface smoothness, compression resilience, bending and twisting, and dynamic heat transfer signals simultaneously. The contact sensing principle and the evaluation methods were presented. Twelve typical sample materials with different structural parameters were measured. The results of the experiments and the interpretation of the test results were described. An analysis of the variance and a capacity study were investigated to determine the significance of differences among the test materials and to assess the gage repeatability and reproducibility. A correlation analysis was conducted by comparing the test results of this measurement system with the results of Kawabata Evaluation System (KES in separate instruments. This multi-sensory measurement system provides a new method for simultaneous contact sensing and characterizing of mechanical and dynamic heat transfer properties of porous polymeric materials.
Sivak, David A; Chodera, John D; Crooks, Gavin E
2014-06-19
When simulating molecular systems using deterministic equations of motion (e.g., Newtonian dynamics), such equations are generally numerically integrated according to a well-developed set of algorithms that share commonly agreed-upon desirable properties. However, for stochastic equations of motion (e.g., Langevin dynamics), there is still broad disagreement over which integration algorithms are most appropriate. While multiple desiderata have been proposed throughout the literature, consensus on which criteria are important is absent, and no published integration scheme satisfies all desiderata simultaneously. Additional nontrivial complications stem from simulating systems driven out of equilibrium using existing stochastic integration schemes in conjunction with recently developed nonequilibrium fluctuation theorems. Here, we examine a family of discrete time integration schemes for Langevin dynamics, assessing how each member satisfies a variety of desiderata that have been enumerated in prior efforts to construct suitable Langevin integrators. We show that the incorporation of a novel time step rescaling in the deterministic updates of position and velocity can correct a number of dynamical defects in these integrators. Finally, we identify a particular splitting (related to the velocity Verlet discretization) that has essentially universally appropriate properties for the simulation of Langevin dynamics for molecular systems in equilibrium, nonequilibrium, and path sampling contexts.
Reddy, Th Dhileep N; Mallik, Bhabani S
2017-04-19
This study is aimed at characterising the structure, dynamics and thermophysical properties of five alkylammonium carboxylate ionic liquids (ILs) from classical molecular dynamics simulations. The structural features of these ILs were characterised by calculating the site-site radial distribution functions, g(r), spatial distribution functions and structure factors. The structural properties demonstrate that ILs show greater interaction between cations and anions when alkyl chain length increases on the cation or anion. In all ILs, spatial distribution functions show that the anion is close to the acidic hydrogen atoms of the ammonium cation. We determined the role of alkyl group functionalization of the charged entities, cations and anions, in the dynamical behavior and the transport coefficients of this family of ionic liquids. The dynamics of ILs are described by studying the mean square displacement (MSD) of the centres of mass of the ions, diffusion coefficients, ionic conductivities and hydrogen bonds as well as residence dynamics. The diffusion coefficients and ionic conductivity decrease with an increase in the size of the cation or anion. The effect of alkyl chain length on ionic conductivity calculated in this article is consistent with the findings of other experimental studies. Hydrogen bond lifetimes and residence times along with structure factors were also calculated, and are related to alkyl chain length.
Dynamic and Thermodynamic Properties of a CA Engine with Non-Instantaneous Adiabats
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Ricardo T. Paéz-Hernández
2017-11-01
Full Text Available This paper presents an analysis of a Curzon and Alhborn thermal engine model where both internal irreversibilities and non-instantaneous adiabatic branches are considered, operating with maximum ecological function and maximum power output regimes. Its thermodynamic properties are shown, and an analysis of its local dynamic stability is performed. The results derived are compared throughout the work with the results obtained previously for a case in which the adiabatic branches were assumed as instantaneous. The results indicate a better performance for thermodynamic properties in the model with instantaneous adiabatic branches, whereas there is an improvement in robustness in the case where non-instantaneous adiabatic branches are considered.
Material properties for reactor pressure vessels and containment shells under dynamic loading
International Nuclear Information System (INIS)
Albertini, C.
1997-01-01
The effects of high strain rate, dynamic biaxial loading and deformation mode (tension, shear) on the mechanical properties of AISI 316 austenitic stainless steel in as-received and pre-damaged (creep, LCF) conditions are reported. This research was conducted to assess the performances of the containment shell of fast breeder reactors. The results of this research have been utilized to prepare similar investigations for SA 537 Class 1 ferritic steel used for the containment shell of LWR. The first results of these investigations are reported. A programme to study the mechanical properties of plain concrete with real size aggregate at high strain rate is described. (orig.)
Cure behavior, compression set and dynamic mechanical properties of EPDM/NBR blend vulcanizates
Energy Technology Data Exchange (ETDEWEB)
Park, C.Y. [Pukyong National Univeristy, Pusan (Korea)
2001-03-01
The ethylene propylene diene terpolymer (EPDM) blends with acrylonitrile butadiene rubber (NBR) were prepared by mechanical mixing method. Mooney viscosity, cure behaviors, compression set and dynamic mechanical properties were subsequently examined. Dynamic characteristics of the entire blends determined from a Rheovibron generally showed two glass transitions (T{sub g}'s), -43 deg. C and -4 deg. C for NBR and EPDM, respectively. The tan {delta} peak monotonically shifted toward the higher temperature with increasing NBR content. It was also found that the optimum cure time was significantly decreased with loading of NBR. (author). 13 refs., 4 tabs., 9 figs.
Magnetic Properties and Magnetocaloric Effect in Layered NdMn1.9Ti0.1Si2
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M.F. Md Din
2014-04-01
Full Text Available The structural and magnetic properties of the NdMn1.9Ti0.1Si2 compund have been studied by high-intensity x-ray and high-resolution neutron powder diffraction, specific heat, dc magnetization, and differential scanning calorimetry measurements over the temperature range of 3-450 K. The Curie temperature and Néel temperature of layered NdMn1.9Ti0.1Si2 are indicated as TC ~ 22 K and TN ~ 374 K respectively. The first order magnetic transition from antiferromagnetic [AFil-type] to ferromagnetic [F(Nd+Fmc] around TC is found in layered NdMn1.9Ti0.1Si2 and is associated with large magnetocaloric effect. This behavior has been confirmed as a contribution of the magnetostructural coupling by using neutron and x-ray powder diffraction. The magnetic entropy change –ΔSM ~ 15.3 J kg-1 K-1 and adiabatic temperature change ΔTad ~ 4.7 K have been determined using magnetization and specific heat measurement under 0-5 T applied fields. This compound exhibits almost no thermal and magnetic hysteresis, thus potentially applicable in low temperature region for magnetic refrigerator material
Dynamical properties of the growing continuum using multiple-scale method
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Hynčík L.
2008-12-01
Full Text Available The theory of growth and remodeling is applied to the 1D continuum. This can be mentioned e.g. as a model of the muscle fibre or piezo-electric stack. Hyperelastic material described by free energy potential suggested by Fung is used whereas the change of stiffness is taken into account. Corresponding equations define the dynamical system with two degrees of freedom. Its stability and the properties of bifurcations are studied using multiple-scale method. There are shown the conditions under which the degenerated Hopf's bifurcation is occuring.
International Nuclear Information System (INIS)
Zhang Yujuan; Wang Cong; Zhang Ping
2012-01-01
First-principles molecular-dynamics simulations based on density-functional theory have been used to study the electronic and optical properties of fluid nitrous oxide under extreme conditions. Systematic descriptions of pair-correlation function, atomic structure, and the charge density distribution are used to investigate the dissociation of fluid nitrous oxide. The electrical and optical properties are derived from the Kubo-Greenwood formula. It is found that the nonmetal-metal transition for fluid nitrous oxide can be directly associated to the dissociation and has significant influence on the optical properties of the fluid.
International Nuclear Information System (INIS)
Wang Huanyou; Xu Hui; Wang Xianchun; Jiang Chunzhi
2009-01-01
The density function perturbation theory (DFPT) is employed to study the lattice dynamics and thermodynamic properties (with quasiharmonic approximation) of zinc-blende BN. First we discuss the structural properties and compare the phonon spectrum with available Raman scattering experiments. Thereafter using the calculated phonon dispersions we obtain the PTV equation of state from the free energy. Our results for the above properties are generally speaking in good agreement with experiments and with similar theoretical calculations. Owing to the anharmonic effect at high temperature, the calculated linear thermal expansion coefficients (CTE) are low to experimental data.
Rabinovich, A.; Dagan, G.; Miloh, T.
2013-04-01
In unsteady groundwater flow (or similar processes of heat/electrical conduction), the heterogeneous medium structure is characterized by two random properties, the conductivity K and the specific storativity S. The average head field ⟨H ⟩and the associated effective properties Kef, Sef are determined for a layer with a periodic head drop between boundaries, such that H is periodic in time, and a medium made up of a matrix with a dilute concentration of spherical inclusions. In the common quasi-steady approximation, Kef is equal to the classical steady solution while Sef = SA, the arithmetic mean. We derive expressions for the frequency dependent Kef, Sef, which are generally complex, i.e., dynamic. The main result is the delineation of the ranges of the parameters: dimensionless frequency (ω) and contrasts of conductivity (κ) and storativity (s) between the matrix and the inclusions, for which dynamic effects are significant.
Castellano, Claudio; Pastor-Satorras, Romualdo
2017-10-01
The largest eigenvalue of a network's adjacency matrix and its associated principal eigenvector are key elements for determining the topological structure and the properties of dynamical processes mediated by it. We present a physically grounded expression relating the value of the largest eigenvalue of a given network to the largest eigenvalue of two network subgraphs, considered as isolated: the hub with its immediate neighbors and the densely connected set of nodes with maximum K -core index. We validate this formula by showing that it predicts, with good accuracy, the largest eigenvalue of a large set of synthetic and real-world topologies. We also present evidence of the consequences of these findings for broad classes of dynamics taking place on the networks. As a by-product, we reveal that the spectral properties of heterogeneous networks built according to the linear preferential attachment model are qualitatively different from those of their static counterparts.
Dynamic dielectric properties of a wood liquefaction system using polyethylene glycol and glycerol
Mengchao Zhou; Thomas L. Eberhardt; Bo Cai; Chung-Yun Hse; Hui Pan
2017-01-01
Microwave-assisted liquefaction has shown potential for rapid thermal processing of lignocellulosic biomass. The efficiency of microwave heating depends largely on the dielectric properties of the materials being heated. The objective of this study was to investigate the dynamic interactions between microwave energy and the reaction system during the liquefaction of a...
International Nuclear Information System (INIS)
Wan, X; Fan, J
2008-01-01
The dynamic thermal properties of clothing ensembles are important to thermal transient comfort, but have so far not been properly quantified. In this paper, a novel test procedure and new index based on measurements on the sweating fabric manikin-Walter are proposed to quantify and measure the dynamic thermal properties of clothing ensembles. Experiments showed that the new index is correlated to the changing rate of the body temperature of the wearer, which is an important indicator of thermal transient comfort. Clothing ensembles having higher values of the index means the wearer will have a faster changing rate of body temperature and shorter duration before approaching a dangerous thermo-physiological state, when he changes from 'resting' to 'exercising' mode. Clothing should therefore be designed to reduce the value of the index
Investigation of nonlinear dynamic soil property at the Savannah River Site
International Nuclear Information System (INIS)
Lee, R.C.
2000-01-01
This document summarizes laboratory dynamic soil testing investigations conducted by the University of Texas at Austin (UTA) for the Savannah River Site (SRS) (Stokoe et al., 1995a, Stokoe et al., 1995b, Sponseller and Stokoe, 1995). The purpose of the investigation is to provide an evaluation of past testing results in the context of new test data and the development of consistent site wide models of material strain dependencies based upon geologic formation, depth, and relevant index properties
Directory of Open Access Journals (Sweden)
Aisha Abubakar
2017-07-01
Full Text Available Phenomenon as old as cities themselves, slums - in their many permutations - have been part of city management for a long time. Descriptions and definitions have gone through trends and so have the strategies to address their conditions and relationship to cities. Summarising various trends, definitions and approaches to solutions of slums, this paper critically analyses more recent and structured approaches that attempt to grasp the complexity of all realities constituting the slum as a key to their management. Then, from a detailed review of properties of slums from literature, it proposes a rational framework – the Slum Property Map – that organises such properties (cultural, social, economic, environmental into a relationship map where reciprocal links between properties are highlighted and used both to develop narratives of the slum – how it originates, develops and functions for its inhabitants, and in relation to the city- and thus eventually to guide intervention through investment in and management of local assets. The paper presents the Slum Property Map as a comprehensive and dynamic way to understand slums as holding potential for their immediate and future prosperity.
Time-Varying Dynamic Properties of Offshore Wind Turbines Evaluated by Modal Testing
DEFF Research Database (Denmark)
Damgaard, Mads; Andersen, J. K. F.; Ibsen, Lars Bo
2014-01-01
resonance of the wind turbine structure. In this paper, free vibration tests and a numerical Winkler type approach are used to evaluate the dynamic properties of a total of 30 offshore wind turbines located in the North Sea. Analyses indicate time-varying eigenfrequencies and damping ratios of the lowest...... structural eigenmode. Isolating the oscillation oil damper performance, moveable seabed conditions may lead to the observed time dependency....
Molecular-Dynamic Simulation In Substation Of Advanced Fuel With Improved Properties
Energy Technology Data Exchange (ETDEWEB)
Kolokol, Alexander S.; Shimkevich, Alexander L. [Russian Research Center ' Kurchatov Institute' , 1 Kurchatov Sq. Moscow 123182 (Russian Federation)
2008-07-01
A disadvantage of the uranium dioxide fuel is very low thermal conductivity than the one of nitride, carbide, metal fuel, and cermets as composites, UO{sub 2}+Me, due to the portion in thermal conductivity of their electronic conductivity and high phonon mobility. An investigation of the microstructure and atomic dynamics of solid solutions as well as the physical and chemical processes in them will make it possible to adjust the properties of the solutions in steps according to prescribed indicators by using alloying additives. The concept for designing an oxide fuel may be promising for the development of a new generation of nuclear reactors. In developing the methods for designing reactor materials as to the nuclear fuel, microscopic structure improving its thermal and physical properties is formulated here. (authors)
A dynamic mathematical test of international property securities bubbles and crashes
Hui, Eddie C. M.; Zheng, Xian; Wang, Hui
2010-04-01
This study investigates property securities bubbles and crashes by using a dynamic mathematical methodology developed from the previous research (Watanabe et al. 2007a, b [31,32]). The improved model is used to detect the bubble and crash periods in five international countries/cities (namely, United States, United Kingdom, Japan, Hong Kong and Singapore) from Jan, 2000 to Oct, 2008. By this model definition, we are able to detect the beginning of each bubble period even before it bursts. Meanwhile, the empirical results show that most of property securities markets experienced bubble periods between 2003 and 2007, and crashes happened in Apr 2008 triggered by the Subprime Mortgage Crisis of US. In contrast, Japan suffered the shortest bubble period and no evidence has documented the existence of crash there.
Molecular-Dynamic Simulation In Substation Of Advanced Fuel With Improved Properties
International Nuclear Information System (INIS)
Kolokol, Alexander S.; Shimkevich, Alexander L.
2008-01-01
A disadvantage of the uranium dioxide fuel is very low thermal conductivity than the one of nitride, carbide, metal fuel, and cermets as composites, UO 2 +Me, due to the portion in thermal conductivity of their electronic conductivity and high phonon mobility. An investigation of the microstructure and atomic dynamics of solid solutions as well as the physical and chemical processes in them will make it possible to adjust the properties of the solutions in steps according to prescribed indicators by using alloying additives. The concept for designing an oxide fuel may be promising for the development of a new generation of nuclear reactors. In developing the methods for designing reactor materials as to the nuclear fuel, microscopic structure improving its thermal and physical properties is formulated here. (authors)
Wang, Cong; Zhang, Ping
2010-10-07
Quantum molecular dynamics were used to calculate the equation of state, electrical, and optical properties of liquid carbon dioxide along the Hugoniot at shock pressures up to 74 GPa. The principal Hugoniot derived from the calculated equation of state is in good agreement with experimental results. Molecular dissociation and recombination are investigated through pair correlation functions and decomposition of carbon dioxide is found to be between 40 and 50 GPa along the Hugoniot, where nonmetal-metal transition is observed. In addition, the optical properties of shock compressed carbon dioxide are also theoretically predicted along the Hugoniot.
Mechanical, dynamical and thermodynamic properties of Al-3wt%Mg from first principles
Energy Technology Data Exchange (ETDEWEB)
Yang, Rong [Chongqing Jiaotong Univ., Chongqing (China). College of Materials Science and Engineering; Tang, Bin [Chongqing City Management College, Chongqing (China). Inst. of Finance and Trade; Gao, Tao [Sichuan Univ., Chengdu (China). Inst. of Atomic and Molecular Physics
2017-09-01
The mechanical, dynamical and thermodynamic properties of Al-3wt%Mg have been investigated using the first-principles method. The calculated structural parameter is in good agreement with previous works. Results for the elastic modulus, stress-strain relationships, ideal tensile and shear strengths are presented. Al-3wt%Mg is found to have larger moduli and higher strengths than Al, which is consistent with its exploitation in Al precipitate-hardening mechanisms. The partial density of states (PDOS) show that the partly covalent-like bonding through Al p-Mg s hybridization is the origin of excellent mechanical properties of Al-3wt%Mg. The phonon dispersion curves indicate that Al-3wt%Mg is dynamically stable at ambient pressure and 0 K. Furthermore, the Helmholtz free energy ΔF, the entropy S, the constant-volume specific heat C{sub V} and the phonon contribution to the internal energy ΔE are predicted using the phonon density of states. We expect that our work can provide useful guidance to help with the performance of Al-3wt%Mg.
Mechanical, dynamical and thermodynamic properties of Al-3wt%Mg from first principles
International Nuclear Information System (INIS)
Yang, Rong; Tang, Bin; Gao, Tao
2017-01-01
The mechanical, dynamical and thermodynamic properties of Al-3wt%Mg have been investigated using the first-principles method. The calculated structural parameter is in good agreement with previous works. Results for the elastic modulus, stress-strain relationships, ideal tensile and shear strengths are presented. Al-3wt%Mg is found to have larger moduli and higher strengths than Al, which is consistent with its exploitation in Al precipitate-hardening mechanisms. The partial density of states (PDOS) show that the partly covalent-like bonding through Al p-Mg s hybridization is the origin of excellent mechanical properties of Al-3wt%Mg. The phonon dispersion curves indicate that Al-3wt%Mg is dynamically stable at ambient pressure and 0 K. Furthermore, the Helmholtz free energy ΔF, the entropy S, the constant-volume specific heat C_V and the phonon contribution to the internal energy ΔE are predicted using the phonon density of states. We expect that our work can provide useful guidance to help with the performance of Al-3wt%Mg.
A spherical model with directional interactions: II. Dynamics and landscape properties
International Nuclear Information System (INIS)
Mayer, Christian; Sciortino, Francesco; Tartaglia, Piero; Zaccarelli, Emanuela
2010-01-01
We study a binary non-additive hard-sphere mixture with square well interactions only between dissimilar particles. An appropriate choice of the inter-particle potential parameters favors the formation of equilibrium structures with tetrahedral ordering (Zaccarelli et al 2007 J. Chem. Phys. 127 174501). By performing extensive event-driven molecular dynamics simulations, we monitor the dynamics of the system, locating the iso-diffusivity lines in the phase diagram, and discuss their location with respect to the gas-liquid phase separation. We observe the formation of an ideal gel which continuously crosses towards an attractive glass upon increasing the density. Moreover, we evaluate the statistical properties of the potential energy landscape for this model. We find that the configurational entropy, for densities within the optimal network-forming region, is finite even in the ground state and obeys a logarithmic dependence on the energy.
Dynamic strength properties and alpha-phase shock Hugoniot of iron and steel
Thomas, S. A.; Hawkins, M. C.; Matthes, M. K.; Gray, G. T.; Hixson, R. S.
2018-05-01
The properties of iron and steel are of considerable interest scientifically to the dynamic materials properties' community, as well as to a broader audience, for many applications. This is true in part because of the existence of a solid-solid phase (α-ɛ) transition at relatively modest stress (13 GPa). Because of this, there is a significant amount of data on iron and steel alloy shock compression properties at stresses above 13 GPa, but much less fundamental data under stress conditions lower than that, where the metals are in the α-phase. New data have been obtained under relatively low stress (below 10 GPa) conditions in which samples are subjected to low-velocity symmetric impact on the order of 0.2 to 0.4 km/s. We used well-developed flyer plate impact methods combined with velocity interferometry to measure wave speeds and strength properties in compression and tension. The shock α-phase Hugoniot data reported here are compared with literature values. A comparison of spall strength and Hugoniot elastic limit is made between different types of steel studied and for pure iron.
Ground-state and dynamical properties of two-dimensional dipolar Fermi liquids
International Nuclear Information System (INIS)
Abedinpour, Saeed H.; Asgari, Reza; Tanatar, B.; Polini, Marco
2014-01-01
We study the ground-state properties of a two-dimensional spin-polarized fluid of dipolar fermions within the Euler–Lagrange Fermi-hypernetted-chain approximation. Our method is based on the solution of a scattering Schrödinger equation for the “pair amplitude” √(g(r)), where g(r) is the pair distribution function. A key ingredient in our theory is the effective pair potential, which includes a bosonic term from Jastrow–Feenberg correlations and a fermionic contribution from kinetic energy and exchange, which is tailored to reproduce the Hartree–Fock limit at weak coupling. Very good agreement with recent results based on quantum Monte Carlo simulations is achieved over a wide range of coupling constants up to the liquid-to-crystal quantum phase transition. Using the fluctuation–dissipation theorem and a static approximation for the effective inter-particle interactions, we calculate the dynamical density–density response function, and furthermore demonstrate that an undamped zero-sound mode exists for any value of the interaction strength, down to infinitesimally weak couplings. -- Highlights: •We have studied the ground state properties of a strongly correlated two-dimensional fluid of dipolar fermions. •We have calculated the effective inter-particle interaction and the dynamical density–density response function. •We have shown that an undamped zero sound mode exists at any value of the interaction strength
Mechanical properties of pillared-graphene nanostructures using molecular dynamics simulations
International Nuclear Information System (INIS)
Wang, Chih-Hao; Fang, Te-Hua; Sun, Wei-Li
2014-01-01
The deformation behaviour and mechanical properties of three-dimensional (3D) pillared graphene are investigated using molecular dynamics simulations. The Tersoff–Brenner many-body potential model is employed to evaluate the interactions between 3D pillared-graphene carbon atoms and nanotube carbons. The Lennard-Jones potential model is used to compute the interactions between a conical indenter and 3D pillared-graphene carbon atoms. The effects of the size and geometric structure of 3D pillared-graphene are evaluated in terms of the indentation force and contact stiffness. The simulation results for an armchair nanotube of 3D pillared graphene show that the contact stiffness increases with increasing chiral vector of the 3D-pillared graphene. However, the adhesive force sharply decreases with increasing chiral vector of the 3D-pillared graphene. A zigzag nanotube of 3D-pillared graphene exhibits better mechanical properties compared with those of the armchair nanotube. (paper)
International Nuclear Information System (INIS)
Mazoyer, B.M.; Huesman, R.H.; Budinger, T.F.; Knittel, B.L.
1986-01-01
Over the past years a major focus of research in physiologic studies employing tracers has been the computer implementation of mathematical methods of kinetic modeling for extracting the desired physiological parameters from tomographically derived data. A study is reported of factors that affect the statistical properties of compartmental model parameters extracted from dynamic positron emission tomography (PET) experiments
Directory of Open Access Journals (Sweden)
2009-06-01
Full Text Available A new class of organic-inorganic hybrid nanocomposites was obtained by blending PMMA-modified silsesquioxane hybrid materials with epoxy matrix followed by curing with methyl tetrahydrophthalic anhydride. The hybrid materials were obtained by sol-gel method through the hydrolysis and polycondensation of the silicon species of the hybrid precursor, 3-methacryloxypropyltrimethoxysilane (MPTS, simultaneously to the polymerization of the methacrylate (MMA groups covalently bonded to the silicon atoms. The nanostructure of these materials was investigated by small angle X-ray scattering (SAXS and correlated to their dynamic mechanical properties. The SAXS results revealed a hierarchical nanostructure consisting on two structural levels. The first level is related to the siloxane nanoparticles spatially correlated in the epoxy matrix, forming larger hybrid secondary aggregates. The dispersion of siloxane nanoparticles in epoxy matrix was favored by increasing the MMA content in the hybrid material. The presence of small amount of hybrid material affected significantly the dynamic mechanical properties of the epoxy networks.
First passage Brownian functional properties of snowmelt dynamics
Dubey, Ashutosh; Bandyopadhyay, Malay
2018-04-01
In this paper, we model snow-melt dynamics in terms of a Brownian motion (BM) with purely time dependent drift and difusion and examine its first passage properties by suggesting and examining several Brownian functionals which characterize the lifetime and reactivity of such stochastic processes. We introduce several probability distribution functions (PDFs) associated with such time dependent BMs. For instance, for a BM with initial starting point x0, we derive analytical expressions for : (i) the PDF P(tf|x0) of the first passage time tf which specify the lifetime of such stochastic process, (ii) the PDF P(A|x0) of the area A till the first passage time and it provides us numerous valuable information about the total fresh water availability during melting, (iii) the PDF P(M) associated with the maximum size M of the BM process before the first passage time, and (iv) the joint PDF P(M; tm) of the maximum size M and its occurrence time tm before the first passage time. These P(M) and P(M; tm) are useful in determining the time of maximum fresh water availability and in calculating the total maximum amount of available fresh water. These PDFs are examined for the power law time dependent drift and diffusion which matches quite well with the available data of snowmelt dynamics.
Mechanical properties of stanene under uniaxial and biaxial loading: A molecular dynamics study
Energy Technology Data Exchange (ETDEWEB)
Mojumder, Satyajit [Department of Mechanical Engineering, Bangladesh University of Engineering and Technology, Dhaka 1000 (Bangladesh); Amin, Abdullah Al [Department of Mechanical and Aerospace Engineering, Case western Reverse University, Cleveland, Ohio 44106 (United States); Islam, Md Mahbubul, E-mail: mmi122@psu.edu [Department of Mechanical and Nuclear Engineering, The Pennsylvania State University, University Park, Pennsylvania 16802 (United States)
2015-09-28
Stanene, a graphene like two dimensional honeycomb structure of tin has attractive features in electronics application. In this study, we performed molecular dynamics simulations using modified embedded atom method potential to investigate mechanical properties of stanene. We studied the effect of temperature and strain rate on mechanical properties of α-stanene for both uniaxial and biaxial loading conditions. Our study suggests that with the increasing temperature, both the fracture strength and strain of the stanene decrease. Uniaxial loading in zigzag direction shows higher fracture strength and strain compared to the armchair direction, while no noticeable variation in the mechanical properties is observed for biaxial loading. We also found at a higher loading rate, material exhibits higher fracture strength and strain. These results will aid further investigation of stanene as a potential nano-electronics substitute.
Predicting the elastic properties of double-walled carbon nanotubes by molecular dynamics simulation
International Nuclear Information System (INIS)
Zhang Chenli; Shen Huishen
2008-01-01
Molecular dynamics simulation is performed on a double-walled carbon nanotube (DWCNT) to predict its elastic properties based on a double-walled shear deformable shell model. By direct buckling measurement, we present here a method for uniquely determining the effective wall thickness for the shell model. Accounting for two different kinds of DWCNTs by adding an inner or outer tube to a fiducial tube, the mechanical properties of DWCNTs are carefully investigated as compared with those of the fiducial tube. It is found that the predicted values of Young's and shear moduli depend strongly on the construction and helicity of DWCNTs, while the dependence on nanotube length is relatively small. The results also confirm that the temperature variation has a significant effect on the elastic properties of DWCNTs
Energy Technology Data Exchange (ETDEWEB)
Souza, Roberto Salomon
2004-02-15
This paper presents a characterization of the physical properties of the dynamic filter of Clinac 2300 CD linear accelerator of Varian Medical Systems, installed at the Cancer National Institute (INCA), Rio de Janeiro. The 'dynamic filter factors' were measured for the 6 and 15 MV photons, in squared and rectangular fields, and compared with factors furnished at the accelerator manual and used by the planning system, IN and OUT positions, at the maximum dose depths, 5 cm, 10 cm and 29 cm, for the 6 and 15 MV photons energies. The results demonstrated that the 'dynamic filter factors' does not changes with depth and the PDP for the opened field are the same for the fields with dynamic filters. Last but not least the dynamic filters were measured and compared with the nominal angles of the accelerator and the planning system, where some discrepancies were reported.
The use of molecular dynamics for the thermodynamic properties of simple and transition metals
International Nuclear Information System (INIS)
Straub, G.K.
1987-04-01
The technique of computer simulation of the molecular dynamics in metallic systems to calculate thermodynamic properties is discussed. The nature of a metal as determined by its electronic structure is used to determine the total adiabatic potential. The effective screened ion-ion interaction can then be used in a molecular dynamics simulation. The method for the construction of a molecular dynamics ensemble, its relation to the canonical ensemble, and the definition of thermodynamic functions from the Helmholtz free energy is given. The method for the analysis of the molecular dynamics results from quasiharmonic lattice dynamics and the decomposition in terms of harmonic and anharmonic contributions is given for solids. For fluid phase metals, procedures for calculating the thermodynamics and determining the constant of entropy are presented. The solid-fluid phase boundary as a function of pressure and temperature is determined using the results of molecular dynamics. Throughout, examples and results for metallic sodium are used. The treatment of the transition metal electronic d-states in terms of an effective pair-wise interaction is also discussed and the phonon dispersion curves of Al, Ni, and Cu are calculated
International Nuclear Information System (INIS)
Fraser, D.G.; Refson, K.
1992-01-01
The molecular dynamics calculations reported above give calculated P-V-T properties for H 2 O up to 1500 K and 100 GPa, which agree remarkably well with the available experimental data. We also observe the phase transition to a crystalline, orientationally disordered cubic ice structure. No account was taken of molecular flexibility in these calculations nor of potential dissociation at high pressures as suggested by Hamman (1981). However, we note that the closest next-nearest-neighbour O-H approach remains significantly greater than the TIP4P fixed O-H bond length within the water molecule for all pressures studied. The equation of state proposed here should be useful for estimating the properties of H 2 O at up to 1500 K and 100 G Pa (1 Mbar) and is much easier to use in practice than modified Redlich Kwong equations. Extension of these methods to the studies of other fluids and of fluid mixtures at high temperatures and pressures will require good potential models for the species involved, and this is likely to involve a combination of good ab initio work and semiempirical modelling. Once developed, these models should allow robust predictions of thermodynamic properties beyond the range of the experimental data on the basis of fundamental molecular information
Magnetocaloric effect in Heusler shape-memory alloys
International Nuclear Information System (INIS)
Planes, A.; Manosa, Ll.; Moya, X.; Krenke, T.; Acet, M.; Wassermann, E.F.
2007-01-01
We present a comparative study of the magnetocaloric properties of Ni-Mn-X Heusler shape-memory alloys with X=Ga, Sn and In. In these materials, the magnetocaloric effect is a consequence of the magnetostructural coupling that enables the magnetic shape-memory properties. We show that inverse magnetocaloric effects can occur in these materials. The origin of this anomalous behavior is different in stoichiometric Ni 2 MnGa and in Ni-Mn-Sn/In. In the former case it is related to the strong uniaxial magnetic anisotropy of the martensitic phase, while in the later it is an intrinsic effect associated with an incipient antiferromagnetism
Structural and dynamic properties of solid state ionics
International Nuclear Information System (INIS)
Sakuma, T.
1995-01-01
The structural and dynamic properties of solid state ionics are reviewed. The low temperature phase transition of the copper halide-chalcogen compounds by specific heat measurements, electrical conductivity measurements and x-ray diffraction measurements are explained. The structures of solid state ionics investigated by the usual x-ray diffraction method and the anomalous x-ray scattering (AXS) measurement are discussed. The expression of the diffuse scattering intensity including the correlations among the thermal displacements of atoms has been given and applied to α-AgI type solid state ionics and lithium sulphate. The presence of low-energy excitations in crystalline copper ion conductors and the superionic conducting glass is investigated by neutron inelastic scattering measurements. The relation between the excitation energy and the mass of the cations is discussed. (author). 141 refs., 21 figs., 7 tabs
Rapidly exploring structural and dynamic properties of signaling networks using PathwayOracle
Directory of Open Access Journals (Sweden)
Ram Prahlad T
2008-08-01
Full Text Available Abstract Background In systems biology the experimentalist is presented with a selection of software for analyzing dynamic properties of signaling networks. These tools either assume that the network is in steady-state or require highly parameterized models of the network of interest. For biologists interested in assessing how signal propagates through a network under specific conditions, the first class of methods does not provide sufficiently detailed results and the second class requires models which may not be easily and accurately constructed. A tool that is able to characterize the dynamics of a signaling network using an unparameterized model of the network would allow biologists to quickly obtain insights into a signaling network's behavior. Results We introduce PathwayOracle, an integrated suite of software tools for computationally inferring and analyzing structural and dynamic properties of a signaling network. The feature which differentiates PathwayOracle from other tools is a method that can predict the response of a signaling network to various experimental conditions and stimuli using only the connectivity of the signaling network. Thus signaling models are relatively easy to build. The method allows for tracking signal flow in a network and comparison of signal flows under different experimental conditions. In addition, PathwayOracle includes tools for the enumeration and visualization of coherent and incoherent signaling paths between proteins, and for experimental analysis – loading and superimposing experimental data, such as microarray intensities, on the network model. Conclusion PathwayOracle provides an integrated environment in which both structural and dynamic analysis of a signaling network can be quickly conducted and visualized along side experimental results. By using the signaling network connectivity, analyses and predictions can be performed quickly using relatively easily constructed signaling network models
International Nuclear Information System (INIS)
Bishop, M.; Kalos, M.H.; Frisch, H.L.
1983-01-01
The influence of the attractive portion of the Lennard-Jones potential on the statics and dynamics of both single chain and multichain systems is investigated by reptation and molecular dynamics simulations. There is no significant effect at a reduced temperature of 10.0. At a temperature of 1.7 the single chain and multichain system at low densities (0.1) indicate that the attractions cause both the chains to be significantly more compact and a slowing of the time autocorrelation functions of the square of the end-to-end distance and radius of gyration. At a moderate density of 0.5, the attractions have almost no effect on the static structure, but they still influence the dynamic properties
Dynamic soil properties in response to anthropogenic disturbance
Vanacker, Veerle; Ortega, Raúl
2013-04-01
Anthropogenic disturbance of natural vegetation can profoundly alter the physical, chemical and biological processes within soils. Rapid removal of topsoil during intense farming can result in an imbalance between soil production through chemical weathering and physical erosion, with direct implications on local biogeochemical cycling. However, the feedbacks between soil erosion, chemical weathering and biogeochemical cycling in response to anthropogenic forcing are not yet fully understood. Here, we study dynamic soil properties for a rapidly changing anthropogenic landscape, and focus on the coupling between physical erosion, soil production and soil chemical weathering. The archaeological site of Santa Maria de Melque (Toledo, Central Spain) was selected for its remarkably long occupation history dating back to the 7th century AD. As part of the agricultural complex, four retention reservoirs were built in the Early Middle Ages. The sedimentary archive was used to track the evolution in sedimentation rates and geochemical properties of the sediment. Catchment-wide soil erosion rates vary slightly between the various occupation phases (7th century-now), but are of the same magnitude as the cosmogenic nuclide-derived erosion rates. However, there exists large spatial variation in physical erosion rates that are coupled with chemical weathering intensities. The sedimentary records suggest that there are important changes in the spatial pattern of sediment source areas through time as a result of changing land use patterns
Evaluation of ethanol aged PVDF: diffusion, crystallinity and dynamic mechanical thermal properties
International Nuclear Information System (INIS)
Silva, Agmar J.J.; Costa, Marysilvia F.
2015-01-01
This work discuss firstly the effect of the ethanol fuel absorption by PVDF at 60°C through mass variation tests. A Fickian character was observed for the ethanol absorption kinetics of the aged PVDF at 60°C. In the second step, the dynamic mechanical thermal properties (E’, E’, E” and tan δ) of the PVDF were evaluated through dynamic mechanical thermal analysis (DMTA). The chemical structure of the materials was analyzed by X-ray diffraction analysis (XRD), and significant changes in the degree of crystallinity were verified after the aging. However, DMTA results showed a reduction in the storage modulus (E') of the aged PVDF, which was associated to diffusion of ethanol and swelling of the PVDF, which generated a prevailing plasticizing effect and led to reduction of its structural stiffness. (author)
ORIGIN OF CHEMICAL AND DYNAMICAL PROPERTIES OF THE GALACTIC THICK DISK
International Nuclear Information System (INIS)
Bekki, Kenji; Tsujimoto, Takuji
2011-01-01
We adopt a scenario in which the Galactic thick disk was formed by minor merging between the first generation of the Galactic thin disk (FGTD) and a dwarf galaxy about ∼9 Gyr ago and thereby investigate chemical and dynamical properties of the Galactic thick disk. In this scenario, the dynamical properties of the thick disk have long been influenced both by the mass growth of the second generation of the Galactic thin disk (i.e., the present thin disk) and by its non-axisymmetric structures. On the other hand, the early star formation history and chemical evolution of the thin disk was influenced by the remaining gas of the thick disk. Based on N-body simulations and chemical evolution models, we investigate the radial metallicity gradient, structural and kinematical properties, and detailed chemical abundance patterns of the thick disk. Our numerical simulations show that the ancient minor merger event can significantly flatten the original radial metallicity gradient of the FGTD, in particular, in the outer part, and also can be responsible for migration of inner metal-rich stars into the outer part (R > 10 kpc). The simulations show that the central region of the thick disk can develop a bar due to dynamical effects of a separate bar in the thin disk. Whether or not rotational velocities (V φ ) can correlate with metallicities ([Fe/H]) for the simulated thick disks depends on the initial metallicity gradients of the FGTDs. The simulated orbital eccentricity distributions in the thick disk for models with higher mass ratios (∼0.2) and lower orbital eccentricities (∼0.5) of minor mergers are in good agreement with the corresponding observations. The simulated V φ -|z| relation of the thick disk in models with low orbital inclination angles of mergers are also in good agreement with the latest observational results. The vertical metallicity gradient of the simulated thick disk is rather flat or very weakly negative in the solar neighborhood. Our Galactic
Liu, Yang; Wang, Zuobin; Wang, Xinyue; Huang, Yanhong
2015-12-01
In this study, the effect of fullerenol (C60(OH)24) on the cellular dynamic biomechanical behaviors of living human hepatocellular carcinoma (SMCC-7721) cancer cells were investigated by atomic force microscope (AFM) nanoindentation. As an important biomarker of cellular information, the cell adhesion is essential to maintain proper functioning as well as links with the pathogenesis and canceration. Nonetheless, it is challenging to properly evaluate the complex adhesion properties as all the biomechanical parameters interfere with each other. To investigate the dynamic adhesion changes, especially in the case of the fullerenol treatment, the detachment force and work, adhesion events, and membrane tether properties were measured and analyzed systematically with the proposed quantitative method. The statistical analyses suggest that, under the same operating parameters of AFM, the dependence of adhesion energy on the tip-cell contact area is weakened after the fullerenol treatment and the probability of adhesion decreases significantly from 30.6% to 4.2%. In addition, the disruption of the cytoskeleton resulted in a 34% decrease of the average membrane tether force and a 21% increase of the average tether length. Benefiting from the quantitative method, this work contributes to revealing the effects of fullerenol on the cellular biomechanical properties of the living SMCC-7721 cells in a precise and rigorous way and additionally is further instructive to interpret the interaction mechanism of other potential nanomedicines with living cells. Copyright © 2015 Elsevier Ltd. All rights reserved.
Ramarad, Suganti; Ratnam, Chantara T.; Khalid, Mohammad; Chuah, Abdullah Luqman; Hanson, Svenja
2017-01-01
Dependence on automobiles has led to a huge amount of waste tires produced annually around the globe. In this study, the feasibility of recycling these waste tires by blending reclaimed waste tire rubber (RTR) with poly(ethylene-co-vinyl acetate) (EVA) and electron beam irradiation was studied. The RTR/EVA blends containing 100-0 wt% of RTR were prepared in the internal mixer followed by electron beam (EB) irradiation with doses ranging from 50 to 200 kGy. The processing torques, calorimetric and dynamic mechanical properties of the blends were studied. Blends were found to have lower processing torque indicating easier processability of RTR/EVA blends compared to EVA. RTR domains were found to be dispersed in EVA matrix, whereas, irradiation improved the dispersion of RTR into smaller domains in EVA matrix. Results showed the addition of EVA improves the efficiency of irradiation induced crosslink formation and dynamic mechanical properties of the blends at the expense of the calorimetric properties. Storage and loss modulus of 50 wt% RTR blend was higher than RTR and EVA, suggesting partial miscibility of the blend. Whereas, electron beam irradiation improved the calorimetric properties and dynamic mechanical properties of the blends through redistribution of RTR in smaller domain sizes within EVA.
Takase, Kazuma; Watanabe, Ikuya; Kurogi, Tadafumi; Murata, Hiroshi
2015-01-01
This study assessed methods for evaluation of glass transition temperature (Tg) of autopolymerized hard direct denture reline resins using dynamic mechanical analysis and differential scanning calorimetry in addition to the dynamic mechanical properties. The Tg values of 3 different reline resins were determined using a dynamic viscoelastometer and differential scanning calorimeter, and rheological parameters were also determined. Although all materials exhibited higher storage modulus and loss modulus values, and a lower loss tangent at 37˚C with a higher frequency, the frequency dependence was not large. Tg values obtained by dynamic mechanical analysis were higher than those by differential scanning calorimetry and higher frequency led to higher Tg, while more stable Tg values were also obtained by that method. These results suggest that dynamic mechanical analysis is more advantageous for characterization of autopolymerized hard direct denture reline resins than differential scanning calorimetry.
International Nuclear Information System (INIS)
MacKernan, Donal; Basios, Vasileios
2009-01-01
The statistical properties of chaotic Markov analytic maps and equivalent repellers are investigated through matrix representations of the Frobenius-Perron operator (U). The associated basis sets are constructed using Chebyshev functions and Markov partitions which can be tailored to examine statistical dynamical properties associated with observables having support over local regions or for example, about periodic orbits. The decay properties of corresponding time correlations functions are given by a analytic expression of the spectra of U which is expected to be valid for a much larger class of systems than that studied here. An explicit and general expression is also derived for the correction factor to the dynamical zeta functions occurring when analytic function spaces are not invariant under U.
Urata, Yumi; Kuge, Keiko; Kase, Yuko
2015-02-01
Phase transitions of pore water have never been considered in dynamic rupture simulations with thermal pressurization (TP), although they may control TP. From numerical simulations of dynamic rupture propagation including TP, in the absence of any water phase transition process, we predict that frictional heating and TP are likely to change liquid pore water into supercritical water for a strike-slip fault under depth-dependent stress. This phase transition causes changes of a few orders of magnitude in viscosity, compressibility, and thermal expansion among physical properties of water, thus affecting the diffusion of pore pressure. Accordingly, we perform numerical simulations of dynamic ruptures with TP, considering physical properties that vary with the pressure and temperature of pore water on a fault. To observe the effects of the phase transition, we assume uniform initial stress and no fault-normal variations in fluid density and viscosity. The results suggest that the varying physical properties decrease the total slip in cases with high stress at depth and small shear zone thickness. When fault-normal variations in fluid density and viscosity are included in the diffusion equation, they activate TP much earlier than the phase transition. As a consequence, the total slip becomes greater than that in the case with constant physical properties, eradicating the phase transition effect. Varying physical properties do not affect the rupture velocity, irrespective of the fault-normal variations. Thus, the phase transition of pore water has little effect on dynamic ruptures. Fault-normal variations in fluid density and viscosity may play a more significant role.
Shekhar, Adarsh
nanoporous silica are different from that of bulk water, and insight into the properties of confined water is important for our understanding of many geological and biological processes. Nanoporous silica has a wide range of technological applications because it is easy to tune the size of pores and their morphologies and to functionalize pore surfaces with a variety of molecular moieties. Nanoporous silica is used in catalysis, chromatography, anticorrosion coatings, desalination membranes, and as drug delivery vehicles. We use reactive molecular dynamics to study the structure and dynamics of nanoconfined water between 100 and 300 K
DEFF Research Database (Denmark)
Tagesson, Håkan Torbern; Fensholt, Rasmus; Huber, S.
2015-01-01
strongly affected by solar zenith angles and sensor viewing geometry, as were many combinations of visible wavelengths. This study provides analyses based upon novel multi-angular hyperspectral data for validation of Earth-observation-based properties of semi-arid ecosystems, as well as insights...... between normalised difference spectral indices (NDSIs) and the measured ecosystem properties. Finally, the effects of variable sun sensor viewing geometry on different NDSI wavelength combinations were analysed. The wavelengths with the strongest correlation to seasonal dynamics in ecosystem properties...
High velocity properties of the dynamic frictional force between ductile metals
International Nuclear Information System (INIS)
Hammerberg, James Edward; Hollan, Brad L.; Germann, Timothy C.; Ravelo, Ramon J.
2010-01-01
The high velocity properties of the tangential frictional force between ductile metal interfaces seen in large-scale NonEquilibrium Molecular Dynamics (NEMD) simulations are characterized by interesting scaling behavior. In many cases a power law decrease in the frictional force with increasing velocity is observed at high velocities. We discuss the velocity dependence of the high velocity branch of the tangential force in terms of structural transformation and ultimate transition, at the highest velocities, to confined fluid behavior characterized by a critical strain rate. The particular case of an Al/Al interface is discussed.
Quantum molecular dynamics simulations of thermophysical properties of fluid ethane.
Zhang, Yujuan; Wang, Cong; Zheng, Fawei; Zhang, Ping
2012-12-01
We have performed first-principles molecular-dynamics simulations based on density-functional theory to study the thermophysical properties of ethane under extreme conditions. We present results for the equation of state of fluid ethane in the warm dense region. The optical conductivity is calculated via the Kubo-Greenwood formula from which the dc conductivity and optical reflectivity are derived. The close correlation between the nonmetal-metal transition of ethane and its decomposition, that ethane dissociates significantly into molecular and/or atomic hydrogen and some long alkane chains, has been systematically studied by analyzing the optical conductivity spectra, pair correlation functions, electronic density of states, and charge density distribution of fluid ethane.
Guan, Dao; Dai, Ji; Watanabe, Yoshimasa; Chen, Guanghao
2018-09-01
The self-forming dynamic membrane bioreactor (SFDMBR) is a biological wastewater treatment technology based on the conventional membrane bioreactor (MBR) with membrane material modification to a large pore size (30-100 μm). This modification requires a dynamic layer formed by activated sludge to provide effective filtration function for high-quality permeate production. The properties of the dynamic layer are therefore important for permeate quality in SFDMBRs. The interaction between the structure of the dynamic layer and the performance of SFDMBRs is little known but understandably complex. To elucidate the interaction, a lab-scale SFDMBR system coupled with a nylon woven mesh as the supporting material was operated. After development of a mature dynamic layer, excellent solid-liquid separation was achieved, as evidenced by a low permeate turbidity of less than 2 NTU. The permeate turbidity stayed below this level for nearly 80 days. In the fouling phase, the dynamic layer was compressed with an increase in the trans-membrane pressure and the quality of the permeate kept deteriorating until the turbidity exceeded 10 NTU. The investigation revealed that the majority of permeate particles were dissociated from the dynamic layer on the back surface of the supporting material, which is caused by the compression, breakdown, and dissociation of the dynamic layer. This phenomenon was observed directly in experiment instead of model prediction or conjecture for the first time. Copyright © 2018 Elsevier Ltd. All rights reserved.
Magnetic properties of novel dynamic self-assembled structures generated on the liquid/air interface
International Nuclear Information System (INIS)
Snezhko, A.; Aranson, I.S.
2007-01-01
We report on experimental and theoretical studies of magnetic properties of recently discovered dynamic multi-segment self-organized structures ('magnetic snakes'). Magnetic order and response of such snakes are determined by a novel unconventional mechanism provided by a self-induced surface wave. It gives rise to a nontrivial magnetic order: the segments of the snake exhibit long-range antiferromagnetic order mediated by the surface waves, while each segment is composed of ferromagnetically aligned chains of microparticles. Magnetic properties of the snakes are probed by in-plane magnetic field. A phenomenological model is proposed to explain the experimental observations
Estimation of static parameters based on dynamical and physical properties in limestone rocks
Ghafoori, Mohammad; Rastegarnia, Ahmad; Lashkaripour, Gholam Reza
2018-01-01
Due to the importance of uniaxial compressive strength (UCS), static Young's modulus (ES) and shear wave velocity, it is always worth to predict these parameters from empirical relations that suggested for other formations with same lithology. This paper studies the physical, mechanical and dynamical properties of limestone rocks using the results of laboratory tests which carried out on 60 the Jahrum and the Asmari formations core specimens. The core specimens were obtained from the Bazoft dam site, hydroelectric supply and double-curvature arch dam in Iran. The Dynamic Young's modulus (Ed) and dynamic Poisson ratio were calculated using the existing relations. Some empirical relations were presented to estimate uniaxial compressive strength, as well as static Young's modulus and shear wave velocity (Vs). Results showed the static parameters such as uniaxial compressive strength and static Young's modulus represented low correlation with water absorption. It is also found that the uniaxial compressive strength and static Young's modulus had high correlation with compressional wave velocity and dynamic Young's modulus, respectively. Dynamic Young's modulus was 5 times larger than static Young's modulus. Further, the dynamic Poisson ratio was 1.3 times larger than static Poisson ratio. The relationship between shear wave velocity (Vs) and compressional wave velocity (Vp) was power and positive with high correlation coefficient. Prediction of uniaxial compressive strength based on Vp was better than that based on Vs . Generally, both UCS and static Young's modulus (ES) had good correlation with Ed.
Directory of Open Access Journals (Sweden)
Marc-Thorsten Hütt
2012-06-01
Full Text Available Cellular automata (CA are a remarkably efficient tool for exploring general properties of complex systems and spatiotemporal patterns arising from local rules. Totalistic cellular automata, where the update rules depend only on the density of neighboring states, are at the same time a versatile tool for exploring dynamical processes on graphs. Here we briefly review our previous results on cellular automata on graphs, emphasizing some systematic relationships between network architecture and dynamics identified in this way. We then extend the investigation towards graphs obtained in a simulated-evolution procedure, starting from Erdő s–Rényi (ER graphs and selecting for low entropies of the CA dynamics. Our key result is a strong association of low Shannon entropies with a broadening of the graph’s degree distribution.
Hu, Jingwen; Klinich, Kathleen D; Miller, Carl S; Nazmi, Giseli; Pearlman, Mark D; Schneider, Lawrence W; Rupp, Jonathan D
2009-11-13
Motor-vehicle crashes are the leading cause of fetal deaths resulting from maternal trauma in the United States, and placental abruption is the most common cause of these deaths. To minimize this injury, new assessment tools, such as crash-test dummies and computational models of pregnant women, are needed to evaluate vehicle restraint systems with respect to reducing the risk of placental abruption. Developing these models requires accurate material properties for tissues in the pregnant abdomen under dynamic loading conditions that can occur in crashes. A method has been developed for determining dynamic material properties of human soft tissues that combines results from uniaxial tensile tests, specimen-specific finite-element models based on laser scans that accurately capture non-uniform tissue-specimen geometry, and optimization techniques. The current study applies this method to characterizing material properties of placental tissue. For 21 placenta specimens tested at a strain rate of 12/s, the mean failure strain is 0.472+/-0.097 and the mean failure stress is 34.80+/-12.62 kPa. A first-order Ogden material model with ground-state shear modulus (mu) of 23.97+/-5.52 kPa and exponent (alpha(1)) of 3.66+/-1.90 best fits the test results. The new method provides a nearly 40% error reduction (p<0.001) compared to traditional curve-fitting methods by considering detailed specimen geometry, loading conditions, and dynamic effects from high-speed loading. The proposed method can be applied to determine mechanical properties of other soft biological tissues.
Energy Technology Data Exchange (ETDEWEB)
Zhao, Junhua, E-mail: junhua.zhao@uni-weimar.de [Jiangsu Province Key Laboratory of Advanced Manufacturing Equipment and Technology of Food, Jiangnan University, 214122 Wuxi (China); Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); Jiang, Jin-Wu, E-mail: jwjiang5918@hotmail.com [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); Rabczuk, Timon, E-mail: timon.rabczuk@uni-weimar.de [Institute of Structural Mechanics, Bauhaus-University Weimar, 99423 Weimar (Germany); School of Civil, Environmental and Architectural Engineering, Korea University, 136-701 Seoul (Korea, Republic of)
2013-12-02
The temperature-dependent mechanical properties of single-layer molybdenum disulphide (MoS{sub 2}) are obtained using molecular dynamics (MD) nanoindentation simulations. The Young's moduli, maximum load stress, and maximum loading strain decrease with increasing temperature from 4.2 K to 500 K. The obtained Young's moduli are in good agreement with those using our MD uniaxial tension simulations and the available experimental results. The tendency of maximum loading strain with different temperature is opposite with that of metal materials due to the short range Stillinger-Weber potentials in MoS{sub 2}. Furthermore, the indenter tip radius and fitting strain effect on the mechanical properties are also discussed.
Magnetic effects on the solvent properties investigated by molecular dynamics simulation
Energy Technology Data Exchange (ETDEWEB)
Moosavi, Fatemeh, E-mail: moosavibaigi@um.ac.ir; Gholizadeh, Mostafa
2014-03-15
This paper investigates how an external constant magnetic field in the Z-direction affects the performance of a solvent. The molecular dynamics simulation comprised common inorganic and organic solvents including water, acetone, acetonitrile, toluene, and n-hexane at the ambient temperature and pressure. A static magnetic field applied in the simulation process is able to reduce the solvent mobility in the solution in order to enhance the solvent–solute reaction. Simulation results show that the diffusivity decreases because of increasing the effective interactions. Besides, magnetic field reduces the volume of the solvent and increases the strength of the hydrogen bonds by maximizing attractive electrostatic and vdW interactions caused by changes in the radial distribution function of the solvents. Hydrogen-bonding characteristics of solvents investigated by molecular dynamics simulations were evidence for the hydrogen bonding strength of O···H that is a more efficient intermolecular hydrogen-bonding in comparison with N···H. - Highlights: • Molecular dynamics simulation technique investigates the effect of magnetic field on transport dynamics inside the solvent bulk. • External constant magnetic field influences on intermolecular interactions, thermophysics, and transport properties of the solvents. • Applying magnetic field strengthened hydrogen bond maximizes attractive electrostatic interactions, charge distribution becomes stronger, and the molecule mobility is demoted. • The low diffusivity of the solvents in the solutions increases the performance of the interactions and promotes the interactions. • On introducing a magnetic field of flux density parallel to the Z-direction, solvent acts as an obstacle to diffusion of solutes.
Available states and available space: Static properties that predict dynamics of confined fluids
Goel, Gaurav; Krekelberg, William P.; Pond, Mark J.; Mittal, Jeetain; Shen, Vincent K.; Errington, Jeffrey R.; Truskett, Thomas M.
2009-01-01
Although density functional theory provides reliable predictions for the static properties of simple fluids under confinement, a theory of comparative accuracy for the transport coefficients has yet to emerge. Nonetheless, there is evidence that knowledge of how confinement modifies static behavior can aid in forecasting dynamics. Specifically, molecular simulation studies have shown that the relationship between excess entropy and self diffusivity of a bulk equilibrium fluid changes only mod...
Sarath Kumar, S. R.; Cha, Dong Kyu; Alshareef, Husam N.
2011-01-01
Lattice dynamics, low-temperature electrical transport, and high-temperature thermoelectric properties of (In, Yb)-doped CoSb3thin films on different substrates are reported. Pulsed laser deposition under optimized conditions yielded single
A Survey of Nanoflare Properties in Active Regions Observed with the Solar Dynamics Observatory
Energy Technology Data Exchange (ETDEWEB)
Viall, Nicholeen M.; Klimchuk, James A. [NASA Goddard Space Flight Center, Solar Physics Laboratory, Greenbelt, MD 20771 (United States)
2017-06-20
In this paper, we examine 15 different active regions (ARs) observed with the Solar Dynamics Observatory and analyze their nanoflare properties. We have recently developed a technique that systematically identifies and measures plasma temperature dynamics by computing time lags between light curves. The time lag method tests whether the plasma is maintained at a steady temperature, or if it is dynamic, undergoing heating and cooling cycles. An important aspect of our technique is that it analyzes both observationally distinct coronal loops as well as the much more prevalent diffuse emission between them. We find that the widespread cooling reported previously for NOAA AR 11082 is a generic property of all ARs. The results are consistent with impulsive nanoflare heating followed by slower cooling. Only occasionally, however, is there full cooling from above 7 MK to well below 1 MK. More often, the plasma cools to approximately 1–2 MK before being reheated by another nanoflare. These same 15 ARs were first studied by Warren et al. We find that the degree of cooling is not well correlated with the reported slopes of the emission measure distribution. We also conclude that the Fe xviii emitting plasma that they measured is mostly in a state of cooling. These results support the idea that nanoflares have a distribution of energies and frequencies, with the average delay between successive events on an individual flux tube being comparable to the plasma cooling timescale.
Static and dynamic properties of three-dimensional dot-type magnonic crystals
International Nuclear Information System (INIS)
Maksymov, Artur; Spinu, Leonard
2016-01-01
The static and dynamic magnetization of three-dimensional magnonic metamaterials has been investigated. By numerical means it was analyzed the impact of space dimensionality on the properties of magnonic crystal with unit cell consisting of four dots. It is find out the possibility of multi-vortex core formation which is related to the increasing of the crystal height by three-dimensional periodicity of single crystal layer. Additionally is provided the analysis of ferromagnetic resonance phenomenon for two-dimensional and three-dimensional structures. For the unsaturated magnetization of three-dimensional crystal the several pronounced resonance frequencies were detected.
Static and dynamic properties of three-dimensional dot-type magnonic crystals
Energy Technology Data Exchange (ETDEWEB)
Maksymov, Artur, E-mail: maxyartur@gmail.com [Advanced Materials Research Institute, University of New Orleans, LA 70148 (United States); Department of General Physics, Chernivtsi National University, Chernivtsi 58012 (Ukraine); Spinu, Leonard [Advanced Materials Research Institute, University of New Orleans, LA 70148 (United States); Department of Physics, University of New Orleans, New Orleans, LA 70148 (United States)
2016-04-01
The static and dynamic magnetization of three-dimensional magnonic metamaterials has been investigated. By numerical means it was analyzed the impact of space dimensionality on the properties of magnonic crystal with unit cell consisting of four dots. It is find out the possibility of multi-vortex core formation which is related to the increasing of the crystal height by three-dimensional periodicity of single crystal layer. Additionally is provided the analysis of ferromagnetic resonance phenomenon for two-dimensional and three-dimensional structures. For the unsaturated magnetization of three-dimensional crystal the several pronounced resonance frequencies were detected.
Effects of material properties on soft contact dynamics
International Nuclear Information System (INIS)
Khurshid, A.; Malik, M.A.; Ghafoor, A.
2009-01-01
The superiority of deformable human fingertips as compared to hard robot gripper fingers for grasping and manipulation has led to a number of investigations with robot hands employing elastomers or materials such as fluids or powders beneath a membrane at the fingertips. In this paper, to analyze the stability of dynamic control of an object grasped between two soft fingertips through a soft interface using the viscoelastic material between the manipulating fingers and a manipulated object is modeled through bond graph method (BGM). The fingers are made viscoelastic by using springs and dampers. Detailed bond graph modeling (BGM) of the contact phenomenon with two soft-finger contacts considered to be placed against each other on the opposite sides of the grasped object as is generally the case in a manufacturing environment is presented. The stiffness of the springs is exploited in order to achieve the stability in the soft-grasping which includes friction between the soft finger contact surfaces and the object, The paper also analyses stability of dynamic control through a soft interface between a manipulating finger and a manipulated object. It is shown in the paper that the system stability depends on the visco-elastic material properties of the soft interface. Method of root locus is used to analyze this phenomenon. The paper shows how the weight of the object coming downward is controlled by the friction between the fingers and the object during the application of contact forces by varying the damping and the stiffness in the soft finger. (author)
Electronic properties of liquid Hg-In alloys : Ab-initio molecular dynamics study
International Nuclear Information System (INIS)
Sharma, Nalini; Ahluwalia, P. K.; Thakur, Anil
2016-01-01
Ab-initio molecular dynamics simulations are performed to study the structural properties of liquid Hg-In alloys. The interatomic interactions are described by ab-initio pseudopotentials given by Troullier and Martins. Three liquid Hg-In alloys (Hg_1_0In_9_0, Hg_3_0In_7_0_,_. Hg_5_0In_5_0, Hg_7_0In_3_0, and Hg_9_0Pb_1_0) at 299 K are considered. The calculated results for liquid Hg (l-Hg) and lead (l-In) are also drawn. Along with the calculated results of considered five liquid alloys of Hg-In alloy. The results obtained from electronic properties namely total density of state and partial density of states help to find the local arrangement of Hg and In atoms and the presence of liquid state in the considered five alloys.
Lattice dynamics and electronic properties of superconducting Nbsub(x)Vsub(1-x)N compounds
International Nuclear Information System (INIS)
Geibel, C.; Rietschel, H.; Pelizzone, M.; Junod, A.; Muller, J.
1982-01-01
The Nbsub(x)Vsub(1-x)N-system presents a pronounced minimum in Tsub(c) at the composition Nbsub(0.5)Vsub(0.5)N. We investigated the structural, the electronic properties and the lattice dynamics of these compounds to study whether this minimum is induced by structural defects, a decrease of the electron-phonon-coupling or by spin fluctuations. (orig.)
Uncertainty analysis technique of dynamic response and cumulative damage properties of piping system
International Nuclear Information System (INIS)
Suzuki, Kohei; Aoki, Shigeru; Hara, Fumio; Hanaoka, Masaaki; Yamashita, Tadashi.
1982-01-01
It is a technologically important subject to establish the method of uncertainty analysis statistically examining the variation of the earthquake response and damage properties of equipment and piping system due to the change of input load and the parameters of structural system, for evaluating the aseismatic capability and dynamic structural reliability of these systems. The uncertainty in the response and damage properties when equipment and piping system are subjected to excessive vibration load is mainly dependent on the irregularity of acting input load such as the unsteady vibration of earthquakes, and structural uncertainty in forms and dimensions. This study is the basic one to establish the method for evaluating the uncertainty in the cumulative damage property at the time of resonant vibration of piping system due to the disperse of structural parameters with a simple model. First, the piping models with simple form were broken by resonant vibration, and the uncertainty in the cumulative damage property was evaluated. Next, the response analysis using an elasto-plastic mechanics model was performed by numerical simulation. Finally, the method of uncertainty analysis for response and damage properties by the perturbation method utilizing equivalent linearization was proposed, and its propriety was proved. (Kako, I.)
Dynamic characteristics of lead rubber bearings with dynamic two-dimensional test equipment
International Nuclear Information System (INIS)
Ohtori, Y.; Ishida, K.; Mazda, T.
1994-01-01
Although studies have previously been done on the static mechanical properties of lead rubber bearings, this study aims to grasp the dynamic characteristics of lead rubber bearings from experimental results, using two-dimensional dynamic test equipment which is designed to grasp in detail such dynamic characteristics as deformation capacity and proof stress. This paper describes the results from three types of tests: (1) dynamic mechanical properties tests, (2) cyclic loading tests, and (3) dynamic ultimate tests. Through these tests, it was confirmed that the dynamic characteristics of lead rubber bearings are independent of strain rate
International Nuclear Information System (INIS)
Wehrhahn, R.F.; Cooper, I.L.
1992-05-01
Analysis of the dynamical symmetry of a system is used to predict properties arising from its supersymmetric quantum mechanical treatment. Two applications of the so(2,1) algebra, the Coulomb potential and Morse oscillator potential which display different structure with respect to the dynamical symmetry, are studied. This difference is shown to be responsible for the behaviour of the respective supersymmetric partner potentials. (orig.)
Dynamic compressive properties obtained from a split Hopkinson pressure bar test of Boryeong shale
Kang, Minju; Cho, Jung-Woo; Kim, Yang Gon; Park, Jaeyeong; Jeong, Myeong-Sik; Lee, Sunghak
2016-09-01
Dynamic compressive properties of a Boryeong shale were evaluated by using a split Hopkinson pressure bar, and were compared with those of a Hwangdeung granite which is a typical hard rock. The results indicated that the dynamic compressive loading reduced the resistance to fracture. The dynamic compressive strength was lower in the shale than in the granite, and was raised with increasing strain rate by microcracking effect as well as strain rate strengthening effect. Since the number of microcracked fragments increased with increasing strain rate in the shale having laminated weakness planes, the shale showed the better fragmentation performance than the granite at high strain rates. The effect of transversely isotropic plane on compressive strength decreased with increasing strain rate, which was desirable for increasing the fragmentation performance. Thus, the shale can be more reliably applied to industrial areas requiring good fragmentation performance as the striking speed of drilling or hydraulic fracturing machines increased. The present dynamic compressive test effectively evaluated the fragmentation performance as well as compressive strength and strain energy density by controlling the air pressure, and provided an important idea on which rock was more readily fragmented under dynamically processing conditions such as high-speed drilling and blasting.
Magnetostructural coupling behavior at the ferromagnetic transition in double-perovskite S r2FeMo O6
Yang, Dexin; Harrison, Richard J.; Schiemer, Jason A.; Lampronti, Giulio I.; Liu, Xueyin; Zhang, Fenghua; Ding, Hao; Liu, Yan'gai; Carpenter, Michael A.
2016-01-01
The ordered double-perovskite S r2FeMo O6 (SFMO) possesses remarkable room-temperature low-field colossal magnetoresistivity and transport properties which are related, at least in part, to combined structural and magnetic instabilities that are responsible for a cubic-tetragonal phase transition near 420 K. A formal strain analysis combined with measurements of elastic properties from resonant ultrasound spectroscopy reveal a system with weak biquadratic coupling between two order parameters belonging to Γ4+ and m Γ4+ of parent space group F m 3 ¯m . The observed softening of the shear modulus by ˜50% is due to the classical effects of strain/order parameter coupling at an improper ferroelastic (Γ4+) transition which is second order in character, while the ferromagnetic order parameter (m Γ4+ ) couples only with volume strain. The influence of a third order parameter, for ordering of Fe and Mo on crystallographic B sites, is to change the strength of coupling between the Γ4+ order parameter and the tetragonal shear strain due to the influence of changes in local strain heterogeneity at a unit cell scale. High anelastic loss below the transition point reveals the presence of mobile ferroelastic twin walls which become pinned by oxygen vacancies in a temperature interval near 340 K. The twin walls must be both ferroelastic and ferromagnetic, but due to the weak coupling between the magnetic and structural order parameters it should be possible to pull them apart with a weak magnetic field. These insights into the role of strain coupling and relaxational effects in a system with only weak coupling between three order parameters allow rationalization and prediction of how static and dynamic properties of the material might be tuned in thin film form by choice of strain contrast with a substrate.
Molecular dynamics simulation of thermophysical properties of undercooled liquid cobalt
International Nuclear Information System (INIS)
Han, X J; Wang, J Z; Chen, M; Guo, Z Y
2004-01-01
Molecular dynamics simulations with two different embedded-atom-method (EAM) potentials are applied to calculate the density, specific heat and self-diffusion coefficient of liquid cobalt at temperatures above and below the melting temperature. Simulation shows that Pasianot's EAM model of cobalt constructed on the basis of a hcp structure is more successful than Stoop's EAM model in the framework of a fcc structure in predicting the thermophysical properties of liquid cobalt. Simulations with Pasianot's EAM model indicate that the density fits into ρ = 7.49-9.17 x 10 -4 (T- T m ) g cm -3 , and the self-diffusion coefficient is given by D = 1.291 x 10 -7 exp(-48 795.71/RT) m 2 s -1 . Dissimilar to the linear dependence of the density and the Arrhenius dependence of the self-diffusion coefficient on temperature, the specific heat shows almost a constant value of 38.595 ± 0.084 J mol -1 K -1 within the temperature range of simulation. The simulated properties of liquid cobalt are compared with experimental data available. Comparisons show reasonable agreements between the simulated results from Pasianot's EAM model and experimental data
2008-12-01
The Downhole Freestanding Shear Device (DFSD) is an innovative tool developed for in situ measurement of dynamic : properties (modulus and damping) of clay soils over a broad range of strains. The device essentially performs : laboratory-quality tors...
Izzuddin Zaman; Al Emran Ismail; Muhamad Khairudin Awang
2011-01-01
The utilization of coconut fibers as reinforcement in polymer composites has been increased significantly due to their low cost and high specific mechanical properties. In this paper, the mechanical properties and dynamic characteristics of a proposed combined polymer composite which consist of a polyester matrix and coconut fibers are determined. The influence of fibers volume fraction (%) is also evaluated and composites with volumetric amounts of coconut fiber up to 15% are fabricated. In ...
Theoretical study of electronic and dynamic properties of simple metal clusters in jellium model
International Nuclear Information System (INIS)
El-Amine Madjet, M.
1994-01-01
We have studied the electronic properties of alkali-metal clusters in various theoretical approximations and in the framework of the spherical jellium model. We have investigated the ground state properties of alkali clusters both in the LDA (local density approximation) and in HF (Hartree-Fock) theory. We have compared the LDA predictions of the ground state properties to predictions obtained within the HF theory. Such a comparison permitted us to check the validity of the local density functional theory in describing the ground state of a finite fermion system. For the study of collective dipolar excitations in clusters, we have considered an electromagnetic excitation. We have investigated the collective modes in the following approximations: random phase approximation (RPA), time-dependent local-density approximation (TDLDA) and the sum-rules approach. An assessment of the approximation for the continuum state within the RPA is made by comparing with TDLDA calculations for the static and dynamic electronic properties. The comparative study that we have done on the exchange-correlation effects on the electronic and optical properties have shown that the discrepancies with measured data are due mostly to the jellium approximation for the ionic background. (author). 69 refs., 30 figs., 18 tabs
Baines, Kevin H.; Smith, Wm. Hayden
1990-01-01
A wide range of recent full-disk spectral observations is used to constrain the atmospheric structure and dynamical properties of Neptune; analytical determinations are made of the abundances of such spectrally active gas species as the deep-atmosphere CH4 molar fraction and the mean ortho/para hydrogen ratio in the visible atmosphere, as well as stratospheric and tropospheric aerosol properties. Compared to Uranus, the greater abundance and shorter lifetimes of Neptunian particulates in the stratospheric region irradiated by the solar UV flux indicate that such radiation is the darkening agent of stratospheric aerosols on both planets.
International Nuclear Information System (INIS)
Han-Fu, Wang; Wei-Guo, Chu; Yan-Jun, Guo; Hao, Jin
2010-01-01
In this study, we evaluate the values of lattice thermal conductivity κ L of type II Ge clathrate (Ge 34 ) and diamond phase Ge crystal (d-Ge) with the equilibrium molecular dynamics (EMD) method and the Slack's equation. The key parameters of the Slack's equation are derived from the thermodynamic properties obtained from the lattice dynamics (LD) calculations. The empirical Tersoff's potential is used in both EMD and LD simulations. The thermal conductivities of d-Ge calculated by both methods are in accordance with the experimental values. The predictions of the Slack's equation are consistent with the EMD results above 250 K for both Ge 34 and d-Ge. In a temperature range of 200–1000 K, the κ L value of d-Ge is about several times larger than that of Ge 34 . (condensed matter: structure, thermal and mechanical properties)
Dynamical properties of a particle in a time-dependent double-well potential
International Nuclear Information System (INIS)
Leonel, Edson D; McClintock, P V E
2004-01-01
Some chaotic properties of a classical particle interacting with a time-dependent double-square-well potential are studied. The dynamics of the system is characterized using a two-dimensional nonlinear area-preserving map. Scaling arguments are used to study the chaotic sea in the low-energy domain. It is shown that the distributions of successive reflections and of corresponding successive reflection times obey power laws with the same exponent. If one or both wells move randomly, the particle experiences the phenomenon of Fermi acceleration in the sense that it has unlimited energy growth
International Nuclear Information System (INIS)
Zunger, A.
1975-07-01
Semiempirical all-valence-electron LCAO methods, that were previously used to study the electronic structure of molecules are applied to three problems in solid state physics: the electronic band structure of covalent crystals, point defect problems in solids and lattice dynamical study of molecular crystals. Calculation methods for the electronic band structure of regular solids are introduced and problems regarding the computation of the density matrix in solids are discussed. Three models for treating the electronic eigenvalue problem in the solid, within the proposed calculation schemes, are discussed and the proposed models and calculation schemes are applied to the calculation of the electronic structure of several solids belonging to different crystal types. The calculation models also describe electronic properties of deep defects in covalent insulating crystals. The possible usefulness of the semieipirical LCAO methods in determining the first order intermolecular interaction potential in solids and an improved model for treating the lattice dynamics and related thermodynamical properties of molecular solids are presented. The improved lattice dynamical is used to compute phonon dispersion curves, phonon density of states, stable unit cell structure, lattice heat capacity and thermal crystal parameters, in α and γ-N 2 crystals, using the N 2 -N 2 intermolecular interaction potential that has been computed from the semiempirical LCAO methods. (B.G.)
Chang, Jin; Ogomi, Yuhei; Ding, Chao; Zhang, Yao Hong; Toyoda, Taro; Hayase, Shuzi; Katayama, Kenji; Shen, Qing
2017-03-01
The surface chemistry of colloidal quantum dots (QDs) plays an important role in determining the photoelectric properties of QD films and the corresponding quantum dot heterojunction solar cells (QDHSCs). To investigate the effects of the ligand structure on the photovoltaic performance and exciton dynamics of QDHSCs, PbS QDHSCs were fabricated by the solid state ligand exchange method with mercaptoalkanoic acid as the cross-linking ligand. Temperature-dependent photoluminescence and ultrafast transient absorption spectra show that the electronic coupling and charge transfer rate within QD ensembles were monotonically enhanced as the ligand length decreased. However, in practical QDHSCs, the second shortest ligand 3-mercaptopropionic acid (MPA) showed higher power conversion efficiency than the shortest ligand thioglycolic acid (TGA). This could be attributed to the difference in their surface trap states, supported by thermally stimulated current measurements. Moreover, compared with the non-conjugated ligand MPA, the conjugated ligand 4-mercaptobenzoic acid (MBA) introduces less trap states and has a similar charge transfer rate in QD ensembles, but has poor photovoltaic properties. This unexpected result could be contributed by the QD-ligand orbital mixing, leading to the charge transfer from QDs to ligands instead of charge transfer between adjacent QDs. This work highlights the significant effects of ligand structures on the photovoltaic properties and exciton dynamics of QDHSCs, which would shed light on the further development of QD-based photoelectric devices.
Dynamic properties of a metal photo-thermal micro-actuator.
Shi, B; Zhang, H J; Wang, B; Yi, F T; Jiang, J Z; Zhang, D X
2015-02-20
This work presents the design, modeling, simulation, and characterization of a metal bent-beam photo-thermal micro-actuator. The mechanism of actuation is based on the thermal expansion of the micro-actuator which is irradiated by a laser, achieving noncontact control of the power supply. Models for micro-actuators were established and finite-element simulations were carried out to investigate the effects of various parameters on actuation properties. It is found that the thermal expansion coefficient, thermal conductivity, and the geometry size largely affected actuation behavior whereas heat capacity, density, and Young's modulus did not. Experiments demonstrated the dynamic properties of a Ni micro-actuator fabricated via LIGA technology with 1100/30/100 μm (long/wide/thick) arms. The tip displacement of the micro-actuator could achieve up to 42 μm driven by a laser beam (1064 nm wavelength, 1.2 W power, and a driving frequency of 1 HZ). It is found that the tip displacement decreases with increasing laser driving frequency. For 8 Hz driving frequency, 17 μm (peak-valley value) can be still reached, which is large enough for the application as micro-electro-mechanical systems. Metal photo-thermal micro actuators have advantages such as large displacement, simple structure, and large temperature tolerance, and therefore they will be promising in the fields of micro/nanotechnology.
Magnetic dynamic properties of electron-doped La(0.23)Ca(0.77)MnO3 nanoparticles.
Dolgin, B; Puzniak, R; Mogilyansky, D; Wisniewski, A; Markovich, V; Jung, G
2013-02-20
Magnetic properties of basically antiferromagnetic La(0.23)Ca(0.77)MnO(3) particles with average sizes of 12 and 60 nm have been investigated in a wide range of magnetic fields and temperature. Particular attention has been paid to magnetization dynamics through measurements of the temperature dependence of ac-susceptibility at various frequencies, the temperature and field dependence of thermoremanent and isothermoremanent magnetization originating from nanoparticles shells, and the time decay of the remanent magnetization. Experimental results and their analysis reveal the major role in magnetic behaviour of investigated antiferromagnetic nanoparticles played by the glassy component, associated mainly with the formation of the collective state formed by ferromagnetic clusters in frustrated coordination at the surfaces of interacting antiferromagnetic nanoparticles. Magnetic behaviour of nanoparticles has been ascribed to a core-shell scenario. Magnetic transitions have been found to play an important role in determining the dynamic properties of the phase separated state of coexisting different magnetic phases.
Magnetic dynamic properties of electron-doped La0.23Ca0.77MnO3 nanoparticles
International Nuclear Information System (INIS)
Dolgin, B; Markovich, V; Jung, G; Puzniak, R; Wisniewski, A; Mogilyansky, D
2013-01-01
Magnetic properties of basically antiferromagnetic La 0.23 Ca 0.77 MnO 3 particles with average sizes of 12 and 60 nm have been investigated in a wide range of magnetic fields and temperature. Particular attention has been paid to magnetization dynamics through measurements of the temperature dependence of ac-susceptibility at various frequencies, the temperature and field dependence of thermoremanent and isothermoremanent magnetization originating from nanoparticles shells, and the time decay of the remanent magnetization. Experimental results and their analysis reveal the major role in magnetic behaviour of investigated antiferromagnetic nanoparticles played by the glassy component, associated mainly with the formation of the collective state formed by ferromagnetic clusters in frustrated coordination at the surfaces of interacting antiferromagnetic nanoparticles. Magnetic behaviour of nanoparticles has been ascribed to a core–shell scenario. Magnetic transitions have been found to play an important role in determining the dynamic properties of the phase separated state of coexisting different magnetic phases. (paper)
Energy Technology Data Exchange (ETDEWEB)
Chen, L.; Fan, J. L.; Gong, H. R., E-mail: gonghr@csu.edu.cn [Central South University, State Key Laboratory of Powder Metallurgy (China)
2017-03-15
Molecular dynamic simulation is used to systematically find out the effects of the size and shape of nanoparticles on phase transition and mechanical properties of W nanomaterials. It is revealed that the body-centered cubic (BCC) to face-centered cubic (FCC) phase transition could only happen in cubic nanoparticles of W, instead of the shapes of sphere, octahedron, and rhombic dodecahedron, and that the critical number to trigger the phase transition is 5374 atoms. Simulation also shows that the FCC nanocrystalline W should be prevented due to its much lower tensile strength than its BCC counterpart and that the octahedral and rhombic dodecahedral nanoparticles of W, rather than the cubic nanoparticles, should be preferred in terms of phase transition and mechanical properties. The derived results are discussed extensively through comparing with available observations in the literature to provide a deep understanding of W nanomaterials.
Energy Technology Data Exchange (ETDEWEB)
Hajilar, Shahin, E-mail: shajilar@iastate.edu [Department of Civil, Construction and Environmental Engineering, Iowa State University, Ames, IA 50011-1066 (United States); Shafei, Behrouz, E-mail: shafei@iastate.edu [Department of Civil, Construction and Environmental Engineering, Department of Materials Science and Engineering, Iowa State University, Ames, IA 50011-1066 (United States)
2016-12-15
The structural, thermal, and mechanical properties of portlandite, the primary solid phase of ordinary hydrated cement paste, are investigated using the molecular dynamics method. To understand the effects of temperature on the structural properties of portlandite, the coefficients of thermal expansion of portlandite are determined in the current study and validated with what reported from the experimental tests. The atomic structure of portlandite equilibrated at various temperatures is then subjected to uniaxial tensile strains in the three orthogonal directions and the stress-strain curves are developed. Based on the obtained results, the effect of the direction of straining on the mechanical properties of portlandite is investigated in detail. Structural damage analysis is performed to reveal the failure mechanisms in different directions. The energies of the fractured surfaces are calculated in different directions and compared to those of the ideal surfaces available in the literature. The key mechanical properties, including tensile strength, Young's modulus, and fracture strain, are extracted from the stress-strain curves. The sensitivity of the obtained mechanical properties to temperature and strain rate is then explored in a systematic way. This leads to valuable information on how the structural and mechanical properties of portlandite are affected under various exposure conditions and loading rates. - Graphical abstract: Fracture mechanism of portlandite under uniaxial strain in the z-direction. - Highlights: • The structural, thermal, and mechanical properties of portlandite are investigated. • The coefficients of thermal expansion are determined. • The stress-strain relationships are studied in three orthogonal directions. • The effects of temperature and strain rate on mechanical properties are examined. • The plastic energy required for fracture in the crystalline structure is reported.
Li, Yanling; Zeng, Zhi; Lin, Haiqing
2010-06-01
The structural, elastic, electronic and dynamical properties of ReB and OsB are investigated by first-principles calculations based on density functional theory. It turns out that ReB and OsB are metallic ultra-incompressible solids with small elastic anisotropy and high hardness. The change of c/ a ratio in OsB indicates that there is a structural phase transition at about 31 GPa. Phonon spectra calculations show that both OsB and ReB are stable dynamically and there are abnormal phonon dispersions along special directions in Brillouin zone. OsB and ReB do not show superconductivity due to very weak electron-phonon interactions in them.
Directory of Open Access Journals (Sweden)
Milica Vilušić
2003-07-01
Full Text Available In this work the rheological properties of stirred yoghurt during the longterm storage at 4 and 8°C were investigated. The optimal quantity of additives, in order to increase dry matter content (whole milk powder and whey protein-lactalbumin, was preliminary determined and the fermentation was performed. During 42 days, i.e., 1st, 7th, 14th, 21st, 28th, 35th and 42nd day of storage of stirred yoghurt, in refrigerator at 4 and 8°C, the changes of pH value, acidity and rheological properties by using of dynamic oscillation method were observed. Results of this work indicated that an addition of whole milk powder and whey protein have an influence on rheological properties of stirred yoghurt. The long-term storage of stirred yoghurt and the results of dynamic oscilations showed permanently higher G’storage (elasticity modulus, where elastic properties of viscoelastic products dominate, in comparison with the G” loss (viscosity modulus. Increased moduls of elasticy and viscosity, as function of time, permanently occurs at pH value 4.00 and lower, as an indication of alteration of long casein chains in the coagulum structure. Different temperatures of storage had no influence on changes of rheological properties of examinated types of stirred yoghur. The relation of above mentioned moduls of elasticy and viscosity kept the same increasing tendency.
Directory of Open Access Journals (Sweden)
Mehdi Roohani
2015-11-01
Full Text Available This study was designed to investigate the effect of modified iron oxide nanoparticles (MINP and cellulose nanocrystals (NCC on magnetic, thermal and dynamic-mechanical properties of poly(vinyl alcohol based nanocomposites. Fe3O4 nanoparticles have been synthesized using a chemical co-precipitation route. Nanocomposite films were developed by solvent casting method and their properties were characterized by vibrating sample magnetometer (VSM, differential scanning calorimetry (DSC and dynamic mechanical analysis (DMA. DSC results found that with incorporation of nanoparticles, the glass transition temperature increase slightly to higher temperatures; however, the degree of crystallinity and the values of the melting temperature are found to decrease. Dynamic mechanical analysis revealed that, at the elevated temperatures, improvement of mechanical properties due to the presence of nanoparticles was even more noticeable. Addition of nanoparticles resulted in increased thermal stability of PVA due to the reduction in mobility of matrix molecules by strong hydrogen bonds between nanocomposite components. Results indicated that, MINP and NCC have synergistic effect on improving of poly(vinyl alcohol properties. The VSM findings showed that the saturation magnetization of iron oxide nanoparticles reduced after modification. This can be attributed to formation of hydroxyapatite on nanoparticles surface. The saturation magnetization (Ms of PVA- MINP films was higher than PVA-MINP- NCC film. This result probably is related to more amount of magnetic nanoparticles in PVA-MINP films.
Energy Technology Data Exchange (ETDEWEB)
Ertaş, Mehmet, E-mail: mehmetertas@erciyes.edu.tr; Keskin, Mustafa
2015-08-15
Herein we study the dynamic phase transition properties for the mixed spin-(1/2, 1) Ising model on a square lattice under a time-dependent magnetic field by means of the effective-field theory (EFT) with correlations based on Glauber dynamics. We present the dynamic phase diagrams in the reduced magnetic field amplitude and reduced temperature plane and find that the phase diagrams exhibit dynamic tricitical behavior, multicritical and zero-temperature critical points as well as reentrant behavior. We also investigate the influence of frequency (ω) and observe that for small values of ω the mixed phase disappears, but for high values it appears and the system displays reentrant behavior as well as a critical end point. - Highlights: • Dynamic behaviors of a ferrimagnetic mixed spin (1/2, 1) Ising system are studied. • We examined the effects of the Hamiltonian parameters on the dynamic behaviors. • The phase diagrams are obtained in (T-h) plane. • The dynamic phase diagrams exhibit the dynamic tricritical and reentrant behaviors.
International Nuclear Information System (INIS)
Ertaş, Mehmet; Keskin, Mustafa
2015-01-01
Herein we study the dynamic phase transition properties for the mixed spin-(1/2, 1) Ising model on a square lattice under a time-dependent magnetic field by means of the effective-field theory (EFT) with correlations based on Glauber dynamics. We present the dynamic phase diagrams in the reduced magnetic field amplitude and reduced temperature plane and find that the phase diagrams exhibit dynamic tricitical behavior, multicritical and zero-temperature critical points as well as reentrant behavior. We also investigate the influence of frequency (ω) and observe that for small values of ω the mixed phase disappears, but for high values it appears and the system displays reentrant behavior as well as a critical end point. - Highlights: • Dynamic behaviors of a ferrimagnetic mixed spin (1/2, 1) Ising system are studied. • We examined the effects of the Hamiltonian parameters on the dynamic behaviors. • The phase diagrams are obtained in (T-h) plane. • The dynamic phase diagrams exhibit the dynamic tricritical and reentrant behaviors
Dynamical properties of the Watsonia asteroid family
Tsirvoulis, G.; Novakovic, B.; Knezevic, Z.; Cellino, A.
2014-07-01
Introduction: In recent years, a rare class of asteroids has been discovered [1], with its distinguishing characteristic being the anomalous polarimetric properties of its members. Named Barbarians, after (234) Barbara, the prototype of the class, these asteroids show negative polarization at unusually high phase-angles compared to normal asteroids. Motivated by the fact that some of the few discovered Barbarians seemed to be related to the Watsonia asteroid family, Cellino et al. [2] performed a search for more Barbarians among its members. A positive result of this search led to the conclusion that Watsonia is indeed an important repository of Barbarian asteroids. Based on these findings, we decided to analyze this family in detail. Basic information: According to available data, Watsonia is an L-type asteroid family, located in the middle of the main asteroid belt (2.68 < a_{p} < 2.82 au), with low to moderate orbital eccentricities (0.1 < e_{p} < 0.15) and relatively high inclinations (16.5^{o} < i_{p} < 18^{o}). Methodology: The first step in our study is to derive a reliable list of Watsonia family members. To that purpose, we first calculate the synthetic proper elements [3] of an extended catalogue including numbered, as well as multi and single opposition asteroids, in a wide region around the family. To this catalogue we apply the Hierarchical Clustering Method (HCM)[4] to determine the membership of the family, coinciding with the requirement that all confirmed neighboring Barbarians are included (see figure). To detect potential interlopers and refine the membership list, additional data such as the SDSS colors and WISE albedos are used. Moreover, we identify all relevant resonances and analyze the dynamical characteristics of the region occupied by the family. Then we estimate the age of the family, and finally, we perform numerical integrations of test particles to investigate possible dynamical links to other known Barbarians and to the near
International Nuclear Information System (INIS)
Termentzidis, K; Pokropivny, A; Xiong, S-Y; Chumakov, Y; Volz, S; Woda, M; Cortona, P
2012-01-01
We use molecular dynamics and ab-initio methods to predict the thermal and electronic properties of new materials with high figures of merit. The simulated systems are bulk bismuth tellurides with antisite and vacancy defects. Optimizations of the materials under investigation are performed by the SIESTA code for subsequent calculations of force constants, electronic properties, and Seebeck coefficients. The prediction of the thermal conductivity is made by Non-Equilibrium Molecular Dynamics (NEMD) using the LAMMPS code. The thermal conductivity of bulk bismuth telluride with different stoichiometry and with a number of substitution defects is calculated. We have found that the thermal conductivity can be decreased by 60% by introducing vacancy defects. The calculated thermal conductivities for the different structures are compared with the available experimental and theoretical results.
Structure of Colloidal Flocs in relation to the Dynamic Properties of Unstable Suspension
Directory of Open Access Journals (Sweden)
Yasuhisa Adachi
2012-01-01
Full Text Available Dynamic behaviors of unstable colloidal dispersions are reviewed in terms of floc formation. Geometrical structure of flocs in terms of chemical conditions and formation mechanics is a key to predict macroscopic transportation properties. The rate of sedimentation and rheological properties can be described with the help of fractal dimension (D that is the function of the number of contacts between clusters (Nc. It is also well known that the application of water soluble polymers and polyelectrolytes, which are usually used as a conditioner or flocculants in colloidal dispersions, critically affects the process of flocculation. The resulted floc structure is also influenced by the application of polymer. In order to reveal the roles of the polymers, the elementary rate process of polymer reaching to colloidal interface and subsequent reconformation process into more stable adsorption state are needed to be analyzed. The properties of permeable flocs and adsorbed polymer (polyelectrolyte layers formed on the colloidal surfaces remain to be worked out in relation to inhomogeneous porous structure and electrokinetics in the future.
Thermophysical properties of liquid UO2, ZrO2 and corium by molecular dynamics and predictive models
International Nuclear Information System (INIS)
Kim, Woong Kee; Shim, Ji Hoon; Kaviany Massoud
2016-01-01
The analysis of such accidents (fate of the melt), requires accurate corium thermophysical properties data up to 5000 K. In addition, the initial corium melt superheat melt, determined from such properties, are key in predicting the fuel-coolant interactions (FCIs) and convection and retention of corium in accident scenarios, e.g., core-melt down corium discharge from reactor pressure vessels and spreading in external core-catcher. Due to the high temperatures, data on molten corium and its constituents are limited, so there are much data scatters and mostly extrapolations (even from solid state) have been used. Here we predict the thermophysical properties of molten UO 2 and ZrO 2 using classical molecular dynamics (MD) simulations (properties of corium are predicted using the mixture theories and UO 2 and ZrO 2 properties). The thermophysical properties (density, compressibility, heat capacity, viscosity and surface tension) of liquid UO 2 and ZrO 2 are predicted using classical molecular dynamics simulations, up to 5000 K. For atomic interactions, the CRG and the Teter potential models are found most appropriate. The liquid behavior is verified with the random motion of the constituent atoms and the pair-distribution functions, starting with the solid phase and raising the temperature to realize liquid phase. The viscosity and thermal conductivity are calculated with the Green-Kubo autocorrelation decay formulae and compared with the predictive models of Andrade and Bridgman. For liquid UO 2 , the CRG model gives satisfactory MD predictions. For ZrO 2 , the density is reliably predicted with the CRG potential model, while the compressibility and viscosity are more accurately predicted by the Teter model
Dynamical properties of the S =1/2 random Heisenberg chain
Shu, Yu-Rong; Dupont, Maxime; Yao, Dao-Xin; Capponi, Sylvain; Sandvik, Anders W.
2018-03-01
We study dynamical properties at finite temperature (T ) of Heisenberg spin chains with random antiferromagnetic exchange couplings, which realize the random singlet phase in the low-energy limit, using three complementary numerical methods: exact diagonalization, matrix-product-state algorithms, and stochastic analytic continuation of quantum Monte Carlo results in imaginary time. Specifically, we investigate the dynamic spin structure factor S (q ,ω ) and its ω →0 limit, which are closely related to inelastic neutron scattering and nuclear magnetic resonance (NMR) experiments (through the spin-lattice relaxation rate 1 /T1 ). Our study reveals a continuous narrow band of low-energy excitations in S (q ,ω ) , extending throughout the q space, instead of being restricted to q ≈0 and q ≈π as found in the uniform system. Close to q =π , the scaling properties of these excitations are well captured by the random-singlet theory, but disagreements also exist with some aspects of the predicted q dependence further away from q =π . Furthermore we also find spin diffusion effects close to q =0 that are not contained within the random-singlet theory but give non-negligible contributions to the mean 1 /T1 . To compare with NMR experiments, we consider the distribution of the local relaxation rates 1 /T1 . We show that the local 1 /T1 values are broadly distributed, approximately according to a stretched exponential. The mean 1 /T1 first decreases with T , but below a crossover temperature it starts to increase and likely diverges in the limit of a small nuclear resonance frequency ω0. Although a similar divergent behavior has been predicted and experimentally observed for the static uniform susceptibility, this divergent behavior of the mean 1 /T1 has never been experimentally observed. Indeed, we show that the divergence of the mean 1 /T1 is due to rare events in the disordered chains and is concealed in experiments, where the typical 1 /T1 value is accessed.
Modeling a nucleon system: static and dynamical properties - density fluctuations
International Nuclear Information System (INIS)
Idier, D.
1997-01-01
This thesis sets forth a quasi-particle model for the static and dynamical properties of nuclear matter. This model is based on a scale ratio of quasi-particle to nucleons and the projection of the semi-classical distribution on a coherent Gaussian state basis. The first chapter is dealing with the transport equations, particularly with the Vlasov equation for Wigner distribution function. The second one is devoted to the statics of nuclear matter. Here, the sampling effect upon the nuclear density is treated and the state equation of the Gaussian fluid is compared with that given by Hartree-Fock approximation. We define state equation as the relationship between the nucleon binding energy and density, for a given temperature. The curvature around the state equation minimum of the quasi-particle system is shown to be related to the speed of propagation of density perturbation. The volume energy and the surface properties of a (semi-)infinite nucleon system are derived. For the resultant saturated auto-coherent semi-infinite system of quasi-particles the surface coefficient appearing in the mass formula is extracted as well as the system density profile. The third chapter treats the dynamics of the two-particle residual interactions. The effect of different parameters on relaxation of a nucleon system without a mean field is studied by means of a Eulerian and Lagrangian modeling. The fourth chapter treats the volume instabilities (spinodal decomposition) in nuclear matter. The quasi-particle systems, initially prepared in the spinodal region of the utilized interaction, are set to evolve. It is shown then that the scale ratio acts upon the amount of fluctuations injected in the system. The inhomogeneity degree and a proper time are defined and the role of collisions in the spinodal decomposition as well as that of the initial temperature and density, are investigated. Assuming different effective macroscopic interactions, the influence of quantities as
Redshift evolution of the dynamical properties of massive galaxies from SDSS-III/BOSS
International Nuclear Information System (INIS)
Beifiori, Alessandra; Saglia, Roberto P.; Bender, Ralf; Senger, Robert; Thomas, Daniel; Maraston, Claudia; Steele, Oliver; Masters, Karen L.; Pforr, Janine; Tojeiro, Rita; Johansson, Jonas; Nichol, Robert C.; Chen, Yan-Mei; Wake, David; Bolton, Adam; Brownstein, Joel R.; Leauthaud, Alexie; Schneider, Donald P.; Skibba, Ramin; Pan, Kaike
2014-01-01
We study the redshift evolution of the dynamical properties of ∼180, 000 massive galaxies from SDSS-III/BOSS combined with a local early-type galaxy sample from SDSS-II in the redshift range 0.1 ≤ z ≤ 0.6. The typical stellar mass of this sample is M * ∼2 × 10 11 M ☉ . We analyze the evolution of the galaxy parameters effective radius, stellar velocity dispersion, and the dynamical to stellar mass ratio with redshift. As the effective radii of BOSS galaxies at these redshifts are not well resolved in the Sloan Digital Sky Survey (SDSS) imaging we calibrate the SDSS size measurements with Hubble Space Telescope/COSMOS photometry for a sub-sample of galaxies. We further apply a correction for progenitor bias to build a sample which consists of a coeval, passively evolving population. Systematic errors due to size correction and the calculation of dynamical mass are assessed through Monte Carlo simulations. At fixed stellar or dynamical mass, we find moderate evolution in galaxy size and stellar velocity dispersion, in agreement with previous studies. We show that this results in a decrease of the dynamical to stellar mass ratio with redshift at >2σ significance. By combining our sample with high-redshift literature data, we find that this evolution of the dynamical to stellar mass ratio continues beyond z ∼ 0.7 up to z > 2 as M dyn /M * ∼(1 + z) –0.30±0.12 , further strengthening the evidence for an increase of M dyn /M * with cosmic time. This result is in line with recent predictions from galaxy formation simulations based on minor merger driven mass growth, in which the dark matter fraction within the half-light radius increases with cosmic time.
Redshift evolution of the dynamical properties of massive galaxies from SDSS-III/BOSS
Energy Technology Data Exchange (ETDEWEB)
Beifiori, Alessandra; Saglia, Roberto P.; Bender, Ralf; Senger, Robert [Max-Planck-Institut für Extraterrestrische Physik, Giessenbachstraße, D-85748 Garching (Germany); Thomas, Daniel; Maraston, Claudia; Steele, Oliver; Masters, Karen L.; Pforr, Janine; Tojeiro, Rita; Johansson, Jonas; Nichol, Robert C. [Institute of Cosmology and Gravitation, University of Portsmouth, Dennis Sciama Building, Burnaby Road, Portsmouth PO1 3FX (United Kingdom); Chen, Yan-Mei; Wake, David [Department of Astronomy, University of Wisconsin-Madison, 475 N. Charter Street, Madison, WI 53706 (United States); Bolton, Adam; Brownstein, Joel R. [Department of Physics and Astronomy, University of Utah, Salt Lake City, UT 84112 (United States); Leauthaud, Alexie [Institute for the Physics and Mathematics of the Universe (IPMU), The University of Tokyo, Chiba 277-8582 (Japan); Schneider, Donald P. [Department of Astronomy and Astrophysics, The Pennsylvania State University, University Park, PA 16802 (United States); Skibba, Ramin [Department of Physics, Center for Astrophysics and Space Sciences, University of California, 9500 Gilman Drive, San Diego, CA 92093 (United States); Pan, Kaike, E-mail: beifiori@mpe.mpg.de [Apache Point Observatory, P.O. Box 59, Sunspot, NM 88349-0059 (United States); and others
2014-07-10
We study the redshift evolution of the dynamical properties of ∼180, 000 massive galaxies from SDSS-III/BOSS combined with a local early-type galaxy sample from SDSS-II in the redshift range 0.1 ≤ z ≤ 0.6. The typical stellar mass of this sample is M{sub *} ∼2 × 10{sup 11} M{sub ☉}. We analyze the evolution of the galaxy parameters effective radius, stellar velocity dispersion, and the dynamical to stellar mass ratio with redshift. As the effective radii of BOSS galaxies at these redshifts are not well resolved in the Sloan Digital Sky Survey (SDSS) imaging we calibrate the SDSS size measurements with Hubble Space Telescope/COSMOS photometry for a sub-sample of galaxies. We further apply a correction for progenitor bias to build a sample which consists of a coeval, passively evolving population. Systematic errors due to size correction and the calculation of dynamical mass are assessed through Monte Carlo simulations. At fixed stellar or dynamical mass, we find moderate evolution in galaxy size and stellar velocity dispersion, in agreement with previous studies. We show that this results in a decrease of the dynamical to stellar mass ratio with redshift at >2σ significance. By combining our sample with high-redshift literature data, we find that this evolution of the dynamical to stellar mass ratio continues beyond z ∼ 0.7 up to z > 2 as M{sub dyn}/M{sub *} ∼(1 + z){sup –0.30±0.12}, further strengthening the evidence for an increase of M{sub dyn}/M{sub *} with cosmic time. This result is in line with recent predictions from galaxy formation simulations based on minor merger driven mass growth, in which the dark matter fraction within the half-light radius increases with cosmic time.
Negative thermal expansion and magnetocaloric effect in Mn-Co-Ge-In thin films
Liu, Y.; Qiao, K. M.; Zuo, S. L.; Zhang, H. R.; Kuang, H.; Wang, J.; Hu, F. X.; Sun, J. R.; Shen, B. G.
2018-01-01
MnCoGe-based alloys with magnetostructural transition show giant negative thermal expansion (NTE) behavior and magnetocaloric effects (MCEs) and thus have attracted a lot of attention. However, the drawback of bad mechanical behavior in these alloys obstructs their practical applications. Here, we report the growth of Mn-Co-Ge-In films with thickness of about 45 nm on (001)-LaAlO3, (001)-SrTiO3, and (001)-Al2O3 substrates. The films grown completely overcome the breakable nature of the alloy and promote its multifunctional applications. The deposited films have a textured structure and retain first-order magnetostructural transition. NTE and MCE behaviors associated with the magnetostructural transition have been studied. The films exhibit a completely repeatable NTE around room temperature. NTE coefficient α can be continuously tuned from the ultra-low expansion (α ˜ -2.0 × 10-7/K) to α ˜ -6.56 × 10-6/K, depending on the growth and particle size of the films on different substrates. Moreover, the films exhibit magnetic entropy changes comparable to the well-known metamagnetic films. All these demonstrate potential multifunctional applications of the present films.
Energy Technology Data Exchange (ETDEWEB)
Rozas, R. E. [Institut für Theoretische Physik II: Soft Matter, Heinrich Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany); Department of Physics, University of Bío-Bío, Av. Collao 1202, P.O. Box 5C, Concepción (Chile); Demiraǧ, A. D.; Horbach, J. [Institut für Theoretische Physik II: Soft Matter, Heinrich Heine-Universität Düsseldorf, Universitätsstraße 1, 40225 Düsseldorf (Germany); Toledo, P. G. [Chemical Engineering Department and Surface Analysis Laboratory (ASIF), University of Concepción, P.O. Box 160-C, Correo 3, Concepción (Chile)
2016-08-14
Thermophysical properties of liquid nickel (Ni) around the melting temperature are investigated by means of classical molecular dynamics (MD) simulation, using three different embedded atom method potentials to model the interactions between the Ni atoms. Melting temperature, enthalpy, static structure factor, self-diffusion coefficient, shear viscosity, and thermal diffusivity are compared to recent experimental results. Using ab initio MD simulation, we also determine the static structure factor and the mean-squared displacement at the experimental melting point. For most of the properties, excellent agreement is found between experiment and simulation, provided the comparison relative to the corresponding melting temperature. We discuss the validity of the Hansen-Verlet criterion for the static structure factor as well as the Stokes-Einstein relation between self-diffusion coefficient and shear viscosity. The thermal diffusivity is extracted from the autocorrelation function of a wavenumber-dependent temperature fluctuation variable.
Kargovsky, A. V.; Chichigina, O. A.; Anashkina, E. I.; Valenti, D.; Spagnolo, B.
2015-10-01
The relaxation dynamics of a system described by a Langevin equation with pulse multiplicative noise sources with different correlation properties is considered. The solution of the corresponding Fokker-Planck equation is derived for Gaussian white noise. Moreover, two pulse processes with regulated periodicity are considered as a noise source: the dead-time-distorted Poisson process and the process with fixed time intervals, which is characterized by an infinite correlation time. We find that the steady state of the system is dependent on the correlation properties of the pulse noise. An increase of the noise correlation causes the decrease of the mean value of the solution at the steady state. The analytical results are in good agreement with the numerical ones.
Baker, Brendon M; Shah, Roshan P; Huang, Alice H; Mauck, Robert L
2011-05-01
Fibrocartilaginous tissues such as the meniscus serve critical load-bearing roles, relying on arrays of collagen fibers to resist tensile loads experienced with normal activity. As these structures are frequently injured and possess limited healing capacity, there exists great demand for tissue-engineered replacements. Toward recreating the structural features of these anisotropic tissues in vitro, we employ scaffolds composed of co-aligned nanofibers that direct mesenchymal stem cell (MSC) orientation and the formation of organized extracellular matrix (ECM). Concomitant with ECM synthesis, the mechanical properties of constructs increase with free-swelling culture, but ultimately failed to achieve equivalence with meniscal fibrocartilage. As mechanical forces are essential to the development and maintenance of musculoskeletal tissues, this work examined the effect of cyclic tensile loading on MSC-laden nanofibrous constructs. We hypothesized that loading would modulate the transcriptional behavior of MSCs, spur the deposition of ECM, and lead to enhancements in construct mechanical properties compared to free-swelling controls. Fiber-aligned scaffolds were seeded with MSCs and dynamically loaded daily in tension or maintained as nonloaded controls for 4 weeks. With mechanical stimulation, fibrous gene expression increased, collagen deposition increased, and the tensile modulus increased by 16% relative to controls. These results show that dynamic tensile loading enhances the maturation of MSC-laden aligned nanofibrous constructs, suggesting that recapitulation of the structural and mechanical environment of load-bearing tissues results in increases in functional properties that can be exploited for tissue engineering applications.
International Nuclear Information System (INIS)
Shanmugam, D.; Thiruchitrambalam, M.
2013-01-01
Highlights: • New type of hybrid composite with Palmyra Palm Leaf Stalk Fibers (PPLSF) and jute. • Composites fabricated with continuous, unidirectional fibers. • Alkali treatment and hybridizing jute imparted good static and dynamic properties. • Properties are comparable with well know natural/glass fiber composites. • New hybrid composite can be an alternative in place of synthetic fiber composites. - Abstract: Alkali treated continuous Palmyra Palm Leaf Stalk Fiber (PPLSF) and jute fibers were used as reinforcement in unsaturated polyester matrix and their static and dynamic mechanical properties were evaluated. Continuous PPLSF and jute fibers were aligned unidirectionally in bi-layer arrangement and the hybrid composites were fabricated by compression molding process. Positive hybrid effect was observed for the composites due to hybridization. Increasing jute fiber loading showed a considerable increase in tensile and flexural properties of the hybrid composites as compared to treated PPLSF composites. Scanning Electron microscopy (SEM) of the fractured surfaces showed the nature of fiber/matrix interface. The impact strength of the hybrid composites were observed to be less compared to pure PPLSF composites. Addition of jute fibers to PPLSF and alkali treatment of the fibers has enhanced the storage and loss modulus of the hybrid composites. A positive shift of Tan δ peaks to higher temperature and reduction in the peak height of the composites was also observed. The composites with higher jute loading showed maximum damping behavior. Overall the hybridization was found to be efficient showing increased static and dynamic mechanical properties. A comparative study of properties of this hybrid composite with other hybrids made out of using natural/glass fibers is elaborated. Hybridization of alkali treated jute and PPLSF has resulted in enhanced properties which are comparable with other natural/glass fiber composites thus increasing the scope of
Modified ferrite core-shell nanoparticles magneto-structural characterization
Klekotka, Urszula; Piotrowska, Beata; Satuła, Dariusz; Kalska-Szostko, Beata
2018-06-01
In this study, ferrite nanoparticles with core-shell structures and different chemical compositions of both the core and shell were prepared with success. Proposed nanoparticles have in the first and second series magnetite core, and the shell is composed of a mixture of ferrites with Fe3+, Fe2+ and M ions (where M = Co2+, Mn2+ or Ni2+) with a general composition of M0.5Fe2.5O4. In the third series, the composition is inverted, the core is composed of a mixture of ferrites and as a shell magnetite is placed. Morphology and structural characterization of nanoparticles were done using Transmission Electron Microscopy (TEM), X-ray diffraction (XRD), and Infrared spectroscopy (IR). While room temperature magnetic properties were measured using Mössbauer spectroscopy (MS). It is seen from Mössbauer measurements that Co always increases hyperfine magnetic field on Fe atoms at RT, while Ni and Mn have opposite influences in comparison to pure Fe ferrite, regardless of the nanoparticles structure.
Sobota, A.; Slikboer, E.; Guaitella, O.Y.N.
2015-01-01
Cold atmospheric pressure plasma jets, although mostly researched for applications in surface treatment, are rarely investigated in the presence of a surface. This paper presents the properties of plasma bullets formed in the capillary as well as the dynamics of the propagation of the plasma on
Zhou, Siwen; Zhu, Guanglai; Kang, Xianqu; Li, Qiang; Sha, Maolin; Cui, Zhifeng; Xu, Xinsheng
2018-06-01
Using molecular dynamics simulation, the research obtained the thermodynamic properties and microstructures of the mixture of N-octylpyridinium tetrafluoroborate and acetonitrile, including density, self-diffusion coefficients, excess properties, radial distribution functions (RDFs) and spatial distribution functions (SDFs). Both RDFs and SDFs indicate that the local microstructure of the polar region is different from the nonpolar region with different mole fraction of ionic liquids. Acetonitrile could increase the order of the polar regions. While with acetonitrile increasing, the orderliness of the nonpolar region increases firstly and then decreases. In relatively dilute solution, ionic liquids were dispersed to form small aggregates wrapped by acetonitrile.
Bragov, A. M.; Balandin, Vl. V.; Kotov, V. L.; Balandin, Vl. Vl.
2018-04-01
We present new experimental results on the investigation of the dynamic properties of sand soil on the basis of the inverse experiment technique using a measuring rod with a flat front-end face. A limited applicability has been shown of the method using the procedure for correcting the shape of the deformation pulse due to dispersion during its propagation in the measuring rod. Estimates of the pulse maximum have been obtained and the results of comparison of numerical calculations with experimental data are given. The sufficient accuracy in determining the drag force during the quasi-stationary stage of penetration has been established. The parameters of dynamic compressibility and resistance to shear of water-saturated sand have been determined in the course of the experimental-theoretical analysis of the maximum values of the drag force and its values at the quasi-stationary stage of penetration. It has been shown that with almost complete water saturation of sand its shear properties are reduced but remain significant in the practically important range of penetration rates.
Terrier, Cyril; Vitorge, Pierre; Gaigeot, Marie-Pierre; Spezia, Riccardo; Vuilleumier, Rodolphe
2010-07-28
Structural and electronic properties of La(3+) immersed in bulk water have been assessed by means of density functional theory (DFT)-based Car-Parrinello molecular dynamics (CPMD) simulations. Correct structural properties, i.e., La(III)-water distances and La(III) coordination number, can be obtained within the framework of Car-Parrinello simulations providing that both the La pseudopotential and conditions of the dynamics (fictitious mass and time step) are carefully set up. DFT-MD explicitly treats electronic densities and is shown here to provide a theoretical justification to the necessity of including polarization when studying highly charged cations such as lanthanoids(III) with classical MD. La(3+) was found to strongly polarize the water molecules located in the first shell, giving rise to dipole moments about 0.5 D larger than those of bulk water molecules. Finally, analyzing Kohn-Sham orbitals, we found La(3+) empty 4f orbitals extremely compact and to a great extent uncoupled from the water conduction band, while the 5d empty orbitals exhibit mixing with unoccupied states of water.
Relaxation dynamics and thermophysical properties of vegetable oils using time-domain reflectometry.
Sonkamble, Anil A; Sonsale, Rahul P; Kanshette, Mahesh S; Kabara, Komal B; Wananje, Kunal H; Kumbharkhane, Ashok C; Sarode, Arvind V
2017-04-01
Dielectric relaxation studies of vegetable oils are important for insights into their hydrogen bonding and intermolecular dynamics. The dielectric relaxation and thermo physical properties of triglycerides present in some vegetable oils have been measured over the frequency range of 10 MHz to 7 GHz in the temperature region 25 to 10 °C using a time-domain reflectometry approach. The frequency and temperature dependence of dielectric constants and dielectric loss factors were determined for coconut, peanut, soya bean, sunflower, palm, and olive oils. The dielectric permittivity spectra for each of the studied vegetable oils are explained using the Debye model with their complex dielectric permittivity analyzed using the Havriliak-Negami equation. The dielectric parameters static permittivity (ε 0 ), high-frequency limiting static permittivity (ε ∞ ), average relaxation time (τ 0 ), and thermodynamic parameters such as free energy (∆F τ ), enthalpy (∆H τ ), and entropy of activation (∆S τ ) were also measured. Calculation and analysis of these thermodynamic parameters agrees with the determined dielectric parameters, giving insights into the temperature dependence of the molecular dynamics of these systems.
International Nuclear Information System (INIS)
Lima, R.A.T. de.
1982-01-01
Within the variational method in statistical mechanics, dynamical and thermodynamical properties of anharmonic crystal are discussed, in particular the thermal behavior of the crystalline expasion, phonons spectrum, specific heat and Debye-Weller factor (which satisfctorily describes the experimental data). Through the temperature dependent Green functions framework, dynamical and thermodynamical properties associated with the spin-Peierls transition in the magnetostrictive XY model (with one-dimensional magnetic interactions but structurally three-dimensional) are also discussed. Emphasis is given to the influence of an external magnetic field (along the z-axis) on the structural order parameter, phase diagram, specific heat, magnetization, magnetic susceptibility and phonons spectrun (acoustic and optic branches). Results are extended and new ons are exhibited such as: a) a structural Lifshitz point, which separates the uniform (U), dimerized (D) and modulated (M) phases in the T-H phase diagram; b) another special point is detected for high magnetic fields; c) the D-M first-order frontier and the metastability limits are obtained; d) for high elastic constants, fixed temperature and increasing magnetic field, the unusual sequence non uniform-uniform - non uniform-uniform is possible; e) the thermal dependence of the sound velocity presents a gap at the critical temperature. The present results have provided a quite satisfactory qualitative (and partially quantitative) description of the experiments on the TTF-BDT and MEM-(TCNQ) 2 ; this fact enables us to hope that several of our predictions indeed occur in nature. (Author) [pt
MAPPING OF RESERVOIR PROPERTIES AND FACIES THROUGH INTEGRATION OF STATIC AND DYNAMIC DATA
Energy Technology Data Exchange (ETDEWEB)
Albert C. Reynolds; Dean S. Oliver; Yannong Dong; Ning Liu; Guohua Gao; Fengjun Zhang; Ruijian Li
2004-12-01
Knowledge of the distribution of permeability and porosity in a reservoir is necessary for the prediction of future oil production, estimation of the location of bypassed oil, and optimization of reservoir management. The volume of data that can potentially provide information on reservoir architecture and fluid distributions has increased enormously in the past decade. The techniques developed in this research will make it easier to use all the available data in an integrated fashion. While it is relatively easy to generate plausible reservoir models that honor static data such as core, log, and seismic data, it is far more difficult to generate plausible reservoir models that honor dynamic data such as transient pressures, saturations, and flow rates. As a result, the uncertainty in reservoir properties is higher than it could be and reservoir management can not be optimized. In this project, we have developed computationally efficient automatic history matching techniques for generating geologically plausible reservoir models which honor both static and dynamic data. Specifically, we have developed methods for adjusting porosity and permeability fields to match both production and time-lapse seismic data and have also developed a procedure to adjust the locations of boundaries between facies to match production data. In all cases, the history matched rock property fields are consistent with a prior model based on static data and geologic information. Our work also indicates that it is possible to adjust relative permeability curves when history matching production data.
Bosko, Jaroslaw T.; Ravi Prakash, J.
2008-01-01
Structure and transport properties of dendrimers in dilute solution are studied with the aid of Brownian dynamics simulations. To investigate the effect of molecular topology on the properties, linear chain, star, and dendrimer molecules of comparable molecular weights are studied. A bead-spring chain model with finitely extensible springs and fluctuating hydrodynamic interactions is used to represent polymer molecules under Θ conditions. Structural properties as well as the diffusivity and zero-shear-rate intrinsic viscosity of polymers with varied degrees of branching are analyzed. Results for the free-draining case are compared to and found in very good agreement with the Rouse model predictions. Translational diffusivity is evaluated and the difference between the short-time and long-time behavior due to dynamic correlations is observed. Incorporation of hydrodynamic interactions is found to be sufficient to reproduce the maximum in the intrinsic viscosity versus molecular weight observed experimentally for dendrimers. Results of the nonequilibrium Brownian dynamics simulations of dendrimers and linear chain polymers subjected to a planar shear flow in a wide range of strain rates are also reported. The flow-induced molecular deformation of molecules is found to decrease hydrodynamic interactions and lead to the appearance of shear thickening. Further, branching is found to suppress flow-induced molecular alignment and deformation.
Xie, Huimin
The following sections are included: * Definition of Dynamical Languages * Distinct Excluded Blocks * Definition and Properties * L and L″ in Chomsky Hierarchy * A Natural Equivalence Relation * Symbolic Flows * Symbolic Flows and Dynamical Languages * Subshifts of Finite Type * Sofic Systems * Graphs and Dynamical Languages * Graphs and Shannon-Graphs * Transitive Languages * Topological Entropy
Information-Theoretic Properties of Auditory Sequences Dynamically Influence Expectation and Memory.
Agres, Kat; Abdallah, Samer; Pearce, Marcus
2018-01-01
A basic function of cognition is to detect regularities in sensory input to facilitate the prediction and recognition of future events. It has been proposed that these implicit expectations arise from an internal predictive coding model, based on knowledge acquired through processes such as statistical learning, but it is unclear how different types of statistical information affect listeners' memory for auditory stimuli. We used a combination of behavioral and computational methods to investigate memory for non-linguistic auditory sequences. Participants repeatedly heard tone sequences varying systematically in their information-theoretic properties. Expectedness ratings of tones were collected during three listening sessions, and a recognition memory test was given after each session. Information-theoretic measures of sequential predictability significantly influenced listeners' expectedness ratings, and variations in these properties had a significant impact on memory performance. Predictable sequences yielded increasingly better memory performance with increasing exposure. Computational simulations using a probabilistic model of auditory expectation suggest that listeners dynamically formed a new, and increasingly accurate, implicit cognitive model of the information-theoretic structure of the sequences throughout the experimental session. Copyright © 2017 Cognitive Science Society, Inc.
Exploratory investigation of the HIPPO gas-jet target fluid dynamic properties
Energy Technology Data Exchange (ETDEWEB)
Meisel, Zach, E-mail: zmeisel@nd.edu [Department of Physics, Joint Institute for Nuclear Astrophysics, University of Notre Dame, Notre Dame, IN 46556 (United States); Shi, Ke; Jemcov, Aleksandar [Hessert Laboratory for Aerospace Research, Department of Aerospace and Mechanical Engineering, University of Notre Dame, Notre Dame, IN 46556 (United States); Couder, Manoel [Department of Physics, Joint Institute for Nuclear Astrophysics, University of Notre Dame, Notre Dame, IN 46556 (United States)
2016-08-21
In order to optimize the performance of gas-jet targets for future nuclear reaction measurements, a detailed understanding of the dependence of the gas-jet properties on experiment design parameters is required. Common methods of gas-jet characterization rely on measuring the effective thickness using nuclear elastic scattering and energy loss techniques; however, these tests are time intensive and limit the range of design modifications which can be explored to improve the properties of the jet as a nuclear reaction target. Thus, a more rapid jet-characterization method is desired. We performed the first steps towards characterizing the gas-jet density distribution of the HIPPO gas-jet target at the University of Notre Dame's Nuclear Science Laboratory by reproducing results from {sup 20}Ne(α,α){sup 20}Ne elastic scattering measurements with computational fluid dynamics (CFD) simulations performed with the state-of-the-art CFD software ANSYS Fluent. We find a strong sensitivity to experimental design parameters of the gas-jet target, such as the jet nozzle geometry and ambient pressure of the target chamber. We argue that improved predictive power will require moving to three-dimensional simulations and additional benchmarking with experimental data.
International Nuclear Information System (INIS)
Deligoz, E.; Colakoglu, K.; Ciftci, Y. O.
2012-01-01
Structural and lattice dynamical properties of ReB 2 , RuB 2 , and OsB 2 in the ReB 2 structure are studied in the framework of density functional theory within the generalized gradient approximation. The present results show that these compounds are dynamically stable for the considered structure. The temperature-dependent behaviors of thermodynamical properties such as internal energy, free energy, entropy, and heat capacity are also presented. The obtained results are in good agreement with the available experimental and theoretical data
Directory of Open Access Journals (Sweden)
Gulebaglan Sinem Erden
2015-01-01
Full Text Available We performed first-principles calculations to obtain the electronic, optical, elastic, lattice-dynamical and thermodynamic properties of RbH compound with rock salt structure. The ground-state properties, i.e., the lattice constant and the band gap were investigated using a plane wave pseudopotential method within density functional theory. The calculated lattice constant, bulk modulus, energy band gap and elastic constants are reported and compared with previous theoretical and experimental results. Our calculated results and the previous results which are obtained from literature are in a good agreement. Moreover, real and imaginary parts of complex dielectric function, reflectivity spectrum, absorption, extinction coefficient and loss function as a function of photon energy and refractive index with respect to photon wavelength were calculated. In addition, temperature dependent thermodynamic properties such as Helmholtz free energy, internal energy, entropy and specific heat have been studied.
First principles study on structural, lattice dynamical and thermal properties of BaCeO3
Zhang, Qingping; Ding, Jinwen; He, Min
2017-09-01
BaCeO3 exhibits impressive application potentials on solid oxide fuel cell electrolyte, hydrogen separation membrane and photocatalyst, owing to its unique ionic and electronic properties. In this article, the electronic structures, phonon spectra and thermal properties of BaCeO3 in orthorhombic, rhombohedral and cubic phases are investigated based on density functional theory. Comparisons with reported experimental results are also presented. The calculation shows that orthorhombic structure is both energetically and dynamically stable under ground state, which is supported by the experiment. Moreover, charge transfer between cations and anions accompanied with phase transition is observed, which is responsible for the softened phonon modes in rhombohedral and cubic phases. Besides, thermal properties are discussed. Oxygen atoms contribute most to the specific heat. The calculated entropy and specific heat at constant pressure fit well with the experimental ones within the measured temperature range.
Adhesion properties of Cu(111)/α-quartz (0001) interfaces: A molecular dynamics study
Energy Technology Data Exchange (ETDEWEB)
Yu, Wenshan, E-mail: wenshan@mail.xjtu.edu.cn; Wu, Lianping; Shen, Shengping, E-mail: sshen@mail.xjtu.edu.cn
2017-05-17
The fundamental properties of Cu/SiO{sub 2} interface are worth studying because they impact the quality and performance of silicon-based microelectronics and related devices. Using the charge-optimized many-body (COMB) potential in this study, we present a molecular dynamics simulation study of the structural, adhesive and electronic properties of Cu(111)/α-quartz SiO{sub 2} (0001) interfaces with two different crystalline orientations and various terminations by double-oxygens (OO), single-oxygen(O) and silicon(Si). For the equilibrated interfaces, the largest adhesion energies correspond to the oxygen richest OO-terminated interface in which the oxidation level of Cu is highest due to the largest charge transfer across the interface. In particular, we also investigate the properties of a series of nonequilibrated OO-, O- and Si-terminated interfaces that are created from their equilibrated counterparts by introducing vacancies of different numbers and different types. It is found that the adhesion energies of interfaces mostly decrease upon vacancy introductions only except for Si vacancies added in the Si-terminated interface. For all nonequilibrated interfaces of different terminations, we found a linear correlation between adhesive energy and area average excess charge transfer in Cu.
Directory of Open Access Journals (Sweden)
Jabłońska M.B.
2014-10-01
Full Text Available Since few years many research centres conducting research on the development of high-manganese steels for manufacturing of parts for automotive and railway industry. Some of these steels belong to the group of AHS possessing together with high strength a great plastic elongation, and an ideal uniform work hardening behavior. The article presents the dynamic mechanical properties of two types of high manganese austenitic steel with using a flywheel machine at room temperature with strain rates between 5×102÷3.5×103s?–1. It was found that the both studied steels exhibit a high sensitivity Rm to the strain rate. With increasing the strain rate from 5×102 to 3.5×103s?–1 the hardening dominates the process. The fracture analysis indicate that after dynamic test both steel is characterized by ductile fracture surfaces which indicate good plasticity of investigated steels.
Structural properties of iron nitride on Cu(100): An ab-initio molecular dynamics study
Heryadi, Dodi
2011-01-01
Due to their potential applications in magnetic storage devices, iron nitrides have been a subject of numerous experimental and theoretical investigations. Thin films of iron nitride have been successfully grown on different substrates. To study the structural properties of a single monolayer film of FeN we have performed an ab-initio molecular dynamics simulation of its formation on a Cu(100) substrate. The iron nitride layer formed in our simulation shows a p4gm(2x2) reconstructed surface, in agreement with experimental results. In addition to its structural properties, we are also able to determine the magnetization of this thin film. Our results show that one monolayer of iron nitride on Cu(100) is ferromagnetic with a magnetic moment of 1.67 μ B. © 2011 Materials Research Society.
DEFF Research Database (Denmark)
Diky, Vladimir; Chirico, Robert D.; Muzny, Chris D.
2013-01-01
ThermoData Engine (TDE) is the first full-scale software implementation of the dynamic data evaluation concept, as reported in this journal. The present paper describes the first application of this concept to the evaluation of thermophysical properties for material streams involving any number...... of chemical components with assessment of uncertainties. The method involves construction of Redlich-Kister type equations for individual properties (excess volume, thermal conductivity, viscosity, surface tension, and excess enthalpy) and activity-coefficient models for phase equilibrium properties (vapor...
Energy Technology Data Exchange (ETDEWEB)
Rouhi, Saeed, E-mail: s_rouhi@iaul.ac.ir
2017-05-15
In this paper, the mechanical properties of the R-graphynes are investigated by using molecular dynamics simulations. For this purpose, the uniaxial strain is applied on the nanosheets. The effects of R-graphyne chirality and dimension on their fracture and elastic properties are investigated. It is shown that the fracture properties of the armchair R-graphyne are approximately independent from the nanosheet sizes. However, a clear dependence is observed in the fracture properties of the zigzag R-graphyne on the nanosheet dimensions. Comparing the elastic modulus of the armchair and zigzag R-graphynes, it is shown that for the same sizes, the elastic modulus of armchair R-graphyne is approximately equal to 2.5 times of the elastic modulus of the zigzag ones. Pursuing the fracture process of R-graphynes with different chiralities, it is represented that the fracture propagates in the zigzag nanosheet with a higher velocity than the armchair ones.
International Nuclear Information System (INIS)
Chattaraj, D.; Dash, Smruti
2013-01-01
The thermal conductivity and coefficient of shear viscosity of molten sodium fluoride were calculated using Green-Kubo equilibrium molecular dynamics (EMD) simulation. The Green-Kubo method is an equilibrium technique based on the fluctuation-dissipation theorem of statistical thermodynamics. The canonical ensemble (N, V, T) was used in the MD simulation to obtain the transport properties of molten NaF. In this simulation, several state points were investigated using the Born-Meyer-Huggins-Tosi-Fumi interionic potential model. The electrostatic interactions present in this ionic fluid were calculated through the Ewald method. The results obtained in this study were found to be in good agreement with the reported experimental data. (author)
Wen, Qianqian; Wang, Yu; Gong, Xinglong
2017-07-01
In this study, novel magnetorheological elastomers based on hard magnetic particles (H-MREs) were developed and the magnetic field dependent dynamic properties of the H-MREs were further investigated. The storage modulus of H-MREs could not only be increased by increasing magnetic field but also be decreased by the increasing magnetic field of opposite orientation. For the anisotropic H-MREs with 80 wt% NdFeB particles, the field-induced increasing and decreasing modulus was 426 kPa and 118 kPa respectively. Moreover, the dynamic performances of H-MREs significantly depended on the pre-structure magnetic field, magnetizing field and test magnetic field. The H-MREs were initially magnetized and formed the chain-like microstructure by the pre-structure magnetic field. The field-induced increasing and decreasing modulus of H-MREs both raised with increasing of the magnetizing field. When the magnetizing field increased from 400 to 1200 kA m-1, the field induced decreasing modulus of the 80 wt% isotropic H-MREs raised from 3 to 47 kPa. The magnetic field dependent curves of H-MREs’ storage modulus were asymmetric if the magnetizing field was higher than the test magnetic field. Based on the dipolar model of MREs and magnetic properties of hard magnetic material, a reasonable explanation was proposed to understand the H-MREs’ field dependent mechanical behaviors.
International Nuclear Information System (INIS)
Fogarty, Aoife C.; Potestio, Raffaello; Kremer, Kurt
2015-01-01
A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations
Energy Technology Data Exchange (ETDEWEB)
Fogarty, Aoife C., E-mail: fogarty@mpip-mainz.mpg.de; Potestio, Raffaello, E-mail: potestio@mpip-mainz.mpg.de; Kremer, Kurt, E-mail: kremer@mpip-mainz.mpg.de [Max Planck Institute for Polymer Research, Ackermannweg 10, 55128 Mainz (Germany)
2015-05-21
A fully atomistic modelling of many biophysical and biochemical processes at biologically relevant length- and time scales is beyond our reach with current computational resources, and one approach to overcome this difficulty is the use of multiscale simulation techniques. In such simulations, when system properties necessitate a boundary between resolutions that falls within the solvent region, one can use an approach such as the Adaptive Resolution Scheme (AdResS), in which solvent particles change their resolution on the fly during the simulation. Here, we apply the existing AdResS methodology to biomolecular systems, simulating a fully atomistic protein with an atomistic hydration shell, solvated in a coarse-grained particle reservoir and heat bath. Using as a test case an aqueous solution of the regulatory protein ubiquitin, we first confirm the validity of the AdResS approach for such systems, via an examination of protein and solvent structural and dynamical properties. We then demonstrate how, in addition to providing a computational speedup, such a multiscale AdResS approach can yield otherwise inaccessible physical insights into biomolecular function. We use our methodology to show that protein structure and dynamics can still be correctly modelled using only a few shells of atomistic water molecules. We also discuss aspects of the AdResS methodology peculiar to biomolecular simulations.
Modified TOV in gravity’s rainbow: properties of neutron stars and dynamical stability conditions
Energy Technology Data Exchange (ETDEWEB)
Hendi, S.H. [Physics Department and Biruni Observatory, College of Sciences, Shiraz University,Shiraz 71454 (Iran, Islamic Republic of); Research Institute for Astronomy and Astrophysics of Maragha (RIAAM),P.O. Box 55134-441, Maragha (Iran, Islamic Republic of); Bordbar, G.H. [Physics Department and Biruni Observatory, College of Sciences, Shiraz University,Shiraz 71454 (Iran, Islamic Republic of); Center for Excellence in Astronomy and Astrophysics (CEAA-RIAAM)-Maragha,P.O. Box 55134-441, Maragha 55177-36698 (Iran, Islamic Republic of); Panah, B. Eslam [Physics Department and Biruni Observatory, College of Sciences, Shiraz University,Shiraz 71454 (Iran, Islamic Republic of); Panahiyan, S. [Physics Department and Biruni Observatory, College of Sciences, Shiraz University,Shiraz 71454 (Iran, Islamic Republic of); Physics Department, Shahid Beheshti University,Tehran 19839 (Iran, Islamic Republic of)
2016-09-09
In this paper, we consider a spherical symmetric metric to extract the hydrostatic equilibrium equation of stars in (3+1)-dimensional gravity’s rainbow in the presence of cosmological constant. Then, we generalize the hydrostatic equilibrium equation to d-dimensions and obtain the hydrostatic equilibrium equation for this gravity. Also, we obtain the maximum mass of neutron star using the modern equations of state of neutron star matter derived from the microscopic calculations. It is notable that, in this paper, we consider the effects of rainbow functions on the diagrams related to the mass-central mass density (M-ρ{sub c}) relation and also the mass-radius (M-R) relation of neutron star. We also study the effects of rainbow functions on the other properties of neutron star such as the Schwarzschild radius, average density, strength of gravity and gravitational redshift. Then, we apply the cosmological constant to this theory to obtain the diagrams of M-ρ{sub c} (or M-R) and other properties of these stars. Next, we investigate the dynamical stability condition for these stars in gravity’s rainbow and show that these stars have dynamical stability. We also obtain a relation between mass of neutron stars and Planck mass. In addition, we compare obtained results of this theory with the observational data.
Koller, Thomas M; Ramos, Javier; Schulz, Peter S; Economou, Ioannis G; Rausch, Michael H; Fröba, Andreas P
2017-04-27
Thermophysical properties of low-viscosity ionic liquids (ILs) based on the tetracyanoborate ([B(CN) 4 ] - ) anion carrying a homologous series of 1-alkyl-3-methylimidazolium ([AMIM] + ) cations [EMIM] + (ethyl), [BMIM] + (butyl), [HMIM] + (hexyl), [OMIM] + (octyl), and [DMIM] + (decyl) were investigated by experimental methods and molecular dynamics (MD) simulations at atmospheric pressure and various temperatures. Spectroscopic methods based on nuclear magnetic resonance and surface light scattering were applied to measure the ion self-diffusion coefficients and dynamic viscosity, respectively. In terms of MD simulations, a nonpolarizable molecular model for [EMIM][B(CN) 4 ] developed by optimization to experimental data was transferred to the other homologous ILs. For the appropriate description of the inter- and intramolecular interactions, precise and approximate force fields (FFs) were tested regarding their transferability within the homologous IL series, aiming at reducing the computational effort in molecular simulations. It is shown that at comparable simulated and experimental densities, the calculated and measured data for viscosity and self-diffusion coefficients of the ILs agree well mostly within combined uncertainties, but deviate stronger for longer-chained ILs using an overly coarse FF model. For the [B(CN) 4 ] - -based ILs studied, a comparison with literature data, the influence of varying alkyl chain length in the cation on their structural and thermophysical properties, and a correlation between self-diffusivity and viscosity are discussed.
Visual perception of dynamic properties: cue heuristics versus direct-perceptual competence.
Runeson, S; Juslin, P; Olsson, H
2000-07-01
Constructivist and Gibsonian approaches disagree over the possibility of direct perceptual use of advanced information. A trenchant instance concerns visual perception of underlying dynamic properties as specified by kinematic patterns of events. For the paradigmatic task of discrimination of relative mass in observed collisions, 2 mathematical models are developed, 1 model representing a direct, invariant-based approach, and 1 representing a cue-heuristic approach. The models enable a critical experimental design with distinct predictions concerning performance data and confidence ratings. Although pretraining results were mixed, the invariant-based model was empirically confirmed after a minimal amount of training: Competence entails the use of advanced kinematic information in a direct-perceptual ("sensory") mode of apprehension, in contrast to beginners' use of simpler cues in an inferential ("cognitive") mode.
Sahu, Indra D; Craig, Andrew F; Dunagum, Megan M; McCarrick, Robert M; Lorigan, Gary A
2017-10-05
Site-directed spin labeling (SDSL) coupled with electron paramagnetic resonance (EPR) spectroscopy is a very powerful technique to study structural and dynamic properties of membrane proteins. The most widely used spin label is methanthiosulfonate (MTSL). However, the flexibility of this spin label introduces greater uncertainties in EPR measurements obtained for determining structures, side-chain dynamics, and backbone motion of membrane protein systems. Recently, a newer bifunctional spin label (BSL), 3,4-bis(methanethiosulfonylmethyl)-2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrol-1-yloxy, has been introduced to overcome the dynamic limitations associated with the MTSL spin label and has been invaluable in determining protein backbone dynamics and inter-residue distances due to its restricted internal motion and fewer size restrictions. While BSL has been successful in providing more accurate information about the structure and dynamics of several proteins, a detailed characterization of the spin label is still lacking. In this study, we characterized BSLs by performing CW-EPR spectral line shape analysis as a function of temperature on spin-labeled sites inside and outside of the membrane for the integral membrane protein KCNE1 in POPC/POPG lipid bilayers and POPC/POPG lipodisq nanoparticles. The experimental data revealed a powder pattern spectral line shape for all of the KCNE1-BSL samples at 296 K, suggesting the motion of BSLs approaches the rigid limit regime for these series of samples. BSLs were further utilized to report for the first time the distance measurement between two BSLs attached on an integral membrane protein KCNE1 in POPC/POPG lipid bilayers at room temperature using dipolar line broadening CW-EPR spectroscopy. The CW dipolar line broadening EPR data revealed a 15 ± 2 Å distance between doubly attached BSLs on KCNE1 (53/57-63/67) which is consistent with molecular dynamics modeling and the solution NMR structure of KCNE1 which yielded a
Dabhi, Shweta D.; Jha, Prafulla K.
2017-09-01
The structural, electronic and vibrational properties of graphene oxide (GO) with varying proportion of epoxy and hydroxyl functional groups have been studied using density functional theory. The functional groups and oxygen density have an obvious influence on the electronic and vibrational properties. The dependence of band gap on associated functional groups and oxygen density shows a possibility of tuning the band gap of graphene by varying the functional groups as well as oxidation level. The absorption of high oxygen content in graphene leads to the gap opening and resulting in a transition from semimetal to semiconductor. Phonon dispersion curves show no imaginary frequency or no softening of any phonon mode throughout the Brillouin zone which confirms the dynamical stability of all considered GO models. Different groups and different oxygen density result into the varying characteristics of phonon modes. The computed results show good agreement with the experimental observations. Our results present interesting possibilities for engineering the electronic properties of graphene and GO and impact the fabrication of new electronics.
Dynamics of the nozzle valve with regard to the properties of the piping system
Directory of Open Access Journals (Sweden)
Klas Roman
2018-01-01
Full Text Available It is obvious that the main function of the nozzle valve is to shut off the stream of fluid in the piping system. The response rate of the valve to the decreasing or reversing flow in the system will then depend on the valve properties and equally on the properties of the piping system. The interaction of these two elements is also important for the origin of pressure pulsations in the system. While the pressure pulsations were the cause for design of this particular valve it should be noted that the general design of the valve for any pipeline system is not possible. The valve cannot properly work under all circumstances and operating conditions. With respect to this, the dynamic properties of the valve will be assessed on the basis of the valve equation of motion and the pipeline model. An adequate response of the whole system can be obtained by combining both approaches. The valve equations of motion are also complemented by CFD simulations, which enable to capture the movement of the valve disc with respect to flow rate.
Truly random dynamics generated by autonomous dynamical systems
González, J. A.; Reyes, L. I.
2001-09-01
We investigate explicit functions that can produce truly random numbers. We use the analytical properties of the explicit functions to show that a certain class of autonomous dynamical systems can generate random dynamics. This dynamics presents fundamental differences with the known chaotic systems. We present real physical systems that can produce this kind of random time-series. Some applications are discussed.
Sweet, Chelsea; Akinfenwa, Oyewumi; Foley, Jonathan J., IV
2018-01-01
We present an interactive discovery-based approach to studying the properties of real gases using simple, yet realistic, molecular dynamics software. Use of this approach opens up a variety of opportunities for students to interact with the behaviors and underlying theories of real gases. Students can visualize gas behavior under a variety of…
Gac, J. M.; Żebrowski, J. J.
A chaotic transition occurs when a continuous change of one of the parameters of the system causes a discontinuous change in the properties of the chaotic attractor of the system. Such phenomena are present in many dynamical systems, in which a chaotic behavior occurs. The best known of these transitions are: the period-doubling bifurcation cascade, intermittency and crises. The effect of dichotomous Markov noise (DMN) on the properties of systems with chaotic transitions is discussed. DMN is a very simple two-valued stochastic process, with constant transition rates between the two states. In spite of its simplicity, this kind of noise is a very powerful tool to describe various phenomena present in many physical, chemical or biological systems. Many interesting phenomena induced by DMN are known. However, there is no research on the effect of this kind of noise on intermittency or crises. We present the change of the mean laminar phase length and of laminar phase length distribution caused by DMN modulating the parameters of a system with intermittency and the modification of the mean life time on the pre-crisis attractor in the case of a boundary crisis. The results obtained analytically are compared with numerical simulations for several simple dynamical systems.
Directory of Open Access Journals (Sweden)
Ming Li
2017-01-01
Full Text Available The effects of coal layered combustion and the heat injection rate on adjacent rock were examined in the process of underground coal gasification and coal-bed methane mining. Dynamic Brazilian disk tests were conducted on coal sandstone at 800°C and slow cooling from different heating rates by means of a Split Hopkinson Pressure Bar (SHPB test system. It was discovered that thermal conditions had significant effects on the physical and mechanical properties of the sandstone including longitudinal wave velocity, density, and dynamic linear tensile strength; as the heating rates increased, the thermal expansion of the sandstone was enhanced and the damage degree increased. Compared with sandstone at ambient temperature, the fracture process of heat-treated sandstone was more complicated. After thermal treatment, the specimen had a large crack in the center and cracks on both sides caused by loading; the original cracks grew and mineral particle cracks, internal pore geometry, and other defects gradually appeared. With increasing heating rates, the microscopic fracture mode transformed from ductile fracture to subbrittle fracture. It was concluded that changes in the macroscopic mechanical properties of the sandstone were result from changes in the composition and microstructure.
Institute of Scientific and Technical Information of China (English)
Jian-Yong Zhang; Li-Hua Zeng; Juan Feng
2017-01-01
Dynamic covalent chemistry has emerged recently to be a powerful tool to construct functional materials.This article reviews the progress in the research and development of dynamic covalent chemistry in gels assembled from small molecules.First dynamic covalent reactions used in gels are reviewed to understand the dynamic covalent bonding.Afterwards the catalogues of dynamic covalent gels are reviewed according to the nature of gelators and the interactions between gelators.Dynamic covalent bonding can be involved to form low molecular weight gelators.Low molecular weight molecules with multiple functional groups react to form dynamic covalent cross-linked polymers and act as gelators.Two catalogues of gels show different properties arising from their different structures.This review aims to illustrate the structure-property relationships of these dynamic covalent gels.
Min, Qi; Su, Maogen; Wang, Bo; Cao, Shiquan; Sun, Duixiong; Dong, Chenzhong
2018-05-01
The radiation and dynamics properties of laser-produced carbon plasma in vacuum were studied experimentally with aid of a spatio-temporally resolved emission spectroscopy technique. In addition, a radiation hydrodynamics model based on the fluid dynamic equations and the radiative transfer equation was presented, and calculation of the charge states was performed within the time-dependent collisional radiative model. Detailed temporal and spatial evolution behavior about plasma parameters have been analyzed, such as velocity, electron temperature, charge state distribution, energy level population, and various atomic processes. At the same time, the effects of different atomic processes on the charge state distribution were examined. Finally, the validity of assuming a local thermodynamic equilibrium in the carbon plasma expansion was checked, and the results clearly indicate that the assumption was valid only at the initial (applicable near the plasma boundary because of a sharp drop of plasma temperature and electron density.
Li, Huaming; Tian, Yanting; Sun, Yongli; Li, Mo; Nonequilibrium materials; physics Team; Computational materials science Team
In this work, we apply a general equation of state of liquid and Ab initio molecular-dynamics method to study thermodynamic properties in liquid potassium under high pressure. Isothermal bulk modulus and molar volume of molten sodium are calculated within good precision as compared with the experimental data. The calculated internal energy data and the calculated values of isobaric heat capacity of molten potassium show the minimum along the isothermal lines as the previous result obtained in liquid sodium. The expressions for acoustical parameter and nonlinearity parameter are obtained based on thermodynamic relations from the equation of state. Both parameters for liquid potassium are calculated under high pressure along the isothermal lines by using the available thermodynamic data and numeric derivations. Furthermore, Ab initio molecular-dynamics simulations are used to calculate some thermodynamic properties of liquid potassium along the isothermal lines. Scientific Research Starting Foundation from Taiyuan university of Technology, Shanxi Provincial government (``100-talents program''), China Scholarship Council and National Natural Science Foundation of China (NSFC) under Grant No. 51602213.
Energy Technology Data Exchange (ETDEWEB)
Mitra, Suman; Chattopadhyay, Santanu [Rubber Technology Centre, Indian Institute of Technology, Kharagpur 721302 (India); Sabharwal, Sunil [Radiation Technology Development Section, Bhabha Atomic Research Center, Trombay, Mumbai 400085 (India); Bhowmick, Anil K., E-mail: anilkb@rtc.iitkgp.ernet.i [Rubber Technology Centre, Indian Institute of Technology, Kharagpur 721302 (India)
2010-03-15
Electron beam (EB) crosslinked natural rubber (NR) gels were prepared by curing NR latex with EB irradiation over a range of doses from 2.5 to 20 kGy using butyl acrylate as sensitizer. The NR gels were systematically characterized by solvent swelling, dynamic light scattering, mechanical and dynamic mechanical properties. These gels were introduced in virgin NR and styrene butadiene rubber (SBR) matrices at 2, 4, 8 and 16 phr concentration. Addition of the gels improved the mechanical and dynamic mechanical properties of NR and SBR considerably. For example, 16 phr of 20 kGy EB-irradiated gel-filled NR showed a tensile strength of 3.53 MPa compared to 1.85 MPa of virgin NR. Introduction of gels in NR shifted the glass transition temperature to a higher temperature. A similar effect was observed in the case of NR gel-filled SBR systems. Morphology of the gel-filled systems was studied with atomic force microscopy. The NR gels also improved the processability of the virgin rubbers greatly. Both the shear viscosity and the die swell values of EB-irradiated gel-filled NR and SBR were lower than their virgin counterparts as investigated by capillary rheometer.
International Nuclear Information System (INIS)
Mitra, Suman; Chattopadhyay, Santanu; Sabharwal, Sunil; Bhowmick, Anil K.
2010-01-01
Electron beam (EB) crosslinked natural rubber (NR) gels were prepared by curing NR latex with EB irradiation over a range of doses from 2.5 to 20 kGy using butyl acrylate as sensitizer. The NR gels were systematically characterized by solvent swelling, dynamic light scattering, mechanical and dynamic mechanical properties. These gels were introduced in virgin NR and styrene butadiene rubber (SBR) matrices at 2, 4, 8 and 16 phr concentration. Addition of the gels improved the mechanical and dynamic mechanical properties of NR and SBR considerably. For example, 16 phr of 20 kGy EB-irradiated gel-filled NR showed a tensile strength of 3.53 MPa compared to 1.85 MPa of virgin NR. Introduction of gels in NR shifted the glass transition temperature to a higher temperature. A similar effect was observed in the case of NR gel-filled SBR systems. Morphology of the gel-filled systems was studied with atomic force microscopy. The NR gels also improved the processability of the virgin rubbers greatly. Both the shear viscosity and the die swell values of EB-irradiated gel-filled NR and SBR were lower than their virgin counterparts as investigated by capillary rheometer.
Molecular dynamics calculation of thermophysical properties for a highly reactive liquid.
Wang, H P; Luo, B C; Wei, B
2008-10-01
In order to further understand the physical characteristics of liquid silicon, the thermophysical properties are required over a broad temperature range. However, its high reactivity brings about great difficulties in the experimental measurement. Here we report the thermophysical properties by molecular dynamics calculation, including density, specific heat, diffusion coefficient, and surface tension. The calculation is performed with a system consisting of 64,000 atoms, and employing the Stillinger-Weber (SW) potential model and the modified embedded atom method (MEAM) potential model. The results show that the density increases as a quadratic function of undercooling, and the value calculated by SW potential model is only 2-4 % smaller than the reported experimental data. The specific heat is obtained to be 30.95 J mol;{-1}K;{-1} by SW potential model and 32.50 J mol;{-1}K;{-1} by MEAM potential model, both of which are constants in the corresponding ranges of temperature. The self-diffusion coefficient is exponentially dependent on the temperature and consistent with the Arrhenius equation. The surface tension increases linearly with the rise of undercooling and agrees well with the reported experimental results. This work provides reasonable data in much wider temperature range, especially for the undercooled metastable state.
Structural and dynamical properties of water confined between two hydrophilic surfaces
Energy Technology Data Exchange (ETDEWEB)
Di Napoli, Solange, E-mail: dinapoli@tandar.cnea.gov.a [Depto. de Fisica - CAC, Comision Nacional de Energia Atomica, Av. Gral Paz 1499, (1650) San Martin, Buenos Aires (Argentina); Consejo Nacional de Investigaciones Cientificas y Tecnicas (Argentina); Gamba, Zulema, E-mail: gamba@tandar.cnea.gov.a [Depto. de Fisica - CAC, Comision Nacional de Energia Atomica, Av. Gral Paz 1499, (1650) San Martin, Buenos Aires (Argentina)
2009-10-01
The properties of water in the vicinity of surfaces and under confinement have been extensively studied because of the relevance of a quantitative understanding of many processes that not only take place in biological systems, like cells, membranes and microemulsions, but also in many others such as confined water in rocks, ionic channels and interestellar matter. In this work we perform molecular dynamic calculations of the nanoscopic structure of TIP5P model water confined between two hydrophilic surfaces. We calculate the diffusion coefficients and the atomic density profile of water molecules and polar ions in the system as a function of the number of water molecules per amphiphilic (n{sub W}). We also study the dependence of the water layer thickness and the profiles of water dipole orientation with this parameter.
Structural and dynamical properties of water confined between two hydrophilic surfaces
International Nuclear Information System (INIS)
Di Napoli, Solange; Gamba, Zulema
2009-01-01
The properties of water in the vicinity of surfaces and under confinement have been extensively studied because of the relevance of a quantitative understanding of many processes that not only take place in biological systems, like cells, membranes and microemulsions, but also in many others such as confined water in rocks, ionic channels and interestellar matter. In this work we perform molecular dynamic calculations of the nanoscopic structure of TIP5P model water confined between two hydrophilic surfaces. We calculate the diffusion coefficients and the atomic density profile of water molecules and polar ions in the system as a function of the number of water molecules per amphiphilic (n W ). We also study the dependence of the water layer thickness and the profiles of water dipole orientation with this parameter.
Computational study of the human dystrophin repeats: interaction properties and molecular dynamics.
Directory of Open Access Journals (Sweden)
Baptiste Legrand
Full Text Available Dystrophin is a large protein involved in the rare genetic disease Duchenne muscular dystrophy (DMD. It functions as a mechanical linker between the cytoskeleton and the sarcolemma, and is able to resist shear stresses during muscle activity. In all, 75% of the dystrophin molecule consists of a large central rod domain made up of 24 repeat units that share high structural homology with spectrin-like repeats. However, in the absence of any high-resolution structure of these repeats, the molecular basis of dystrophin central domain's functions has not yet been deciphered. In this context, we have performed a computational study of the whole dystrophin central rod domain based on the rational homology modeling of successive and overlapping tandem repeats and the analysis of their surface properties. Each tandem repeat has very specific surface properties that make it unique. However, the repeats share enough electrostatic-surface similarities to be grouped into four separate clusters. Molecular dynamics simulations of four representative tandem repeats reveal specific flexibility or bending properties depending on the repeat sequence. We thus suggest that the dystrophin central rod domain is constituted of seven biologically relevant sub-domains. Our results provide evidence for the role of the dystrophin central rod domain as a scaffold platform with a wide range of surface features and biophysical properties allowing it to interact with its various known partners such as proteins and membrane lipids. This new integrative view is strongly supported by the previous experimental works that investigated the isolated domains and the observed heterogeneity of the severity of dystrophin related pathologies, especially Becker muscular dystrophy.
Molecular dynamics simulation on the elastoplastic properties of copper nanowire under torsion
Yang, Yong; Li, Ying; Yang, Zailin; Zhang, Guowei; Wang, Xizhi; Liu, Jin
2018-02-01
Influences of different factors on the torsion properties of single crystal copper nanowire are studied by molecular dynamics method. The length, torsional rate, and temperature of the nanowire are discussed at the elastic-plastic critical point. According to the average potential energy curve and shear stress curve, the elastic-plastic critical angle is determined. Also, the dislocation at elastoplastic critical points is analyzed. The simulation results show that the single crystal copper nanowire can be strengthened by lengthening the model, decreasing the torsional rate, and lowering the temperature. Moreover, atoms move violently and dislocation is more likely to occur with a higher temperature. This work mainly describes the mechanical behavior of the model under different states.
International Nuclear Information System (INIS)
Feng Shi-Quan; Li Jun-Yu; Cheng Xin-Lu
2015-01-01
The structural, dielectric, lattice dynamical and thermodynamic properties of zinc-blende CdX (X=S, Se, Te) are studied by using a plane-wave pseudopotential method within the density-functional theory. Our calculated lattice constants and bulk modulus are compared with the published experimental and theoretical data. In addition, the Born effective charges, electronic dielectric tensors, phonon frequencies, and longitudinal optical-transverse optical splitting are calculated by the linear-response approach. Some of the characteristics of the phonon-dispersion curves for zinc-blende CdX (X=S, Se, Te) are summarized. What is more, based on the lattice dynamical properties, we investigate the thermodynamic properties of CdX (X=S, Se, Te) and analyze the temperature dependences of the Helmholtz free energy F, the internal energy E, the entropy S and the constant-volume specific heat C_v. The results show that the heat capacities for CdTe, CdSe, and CdS approach approximately to the Petit-Dulong limit 6R. (paper)
Mehdi Behzad; Medhi Tajvidi; Ghanbar Ehrahimi; Robert H. Falk
2004-01-01
In this study, effect of MAPE (maleic anhydride polyethylene) as the compatibilizer on the mechanical properties of wood-flour polyethylene composites has been investigated by using Dynamic Mechanical Analysis (DMA). Composites were made at 25% and 50% by weight fiber contents and 1% and 2% compatibilizer respectively. Controls were also made at the same fiber contents...
Molecular Dynamics Simulations of Poly(dimethylsiloxane) Properties
Czech Academy of Sciences Publication Activity Database
Fojtíková, J.; Kalvoda, L.; Sedlák, Petr
2015-01-01
Roč. 128, č. 4 (2015), s. 637-639 ISSN 0587-4246 R&D Projects: GA ČR GB14-36566G Institutional support: RVO:61388998 Keywords : molecular dynamics * poly(dimethylsiloxane) * dissipative particle dynamics Subject RIV: BM - Solid Matter Physics ; Magnetism Impact factor: 0.525, year: 2015 http://przyrbwn.icm.edu.pl/APP/PDF/128/a128z4p40.pdf
Ab initio lattice dynamics of metal surfaces
International Nuclear Information System (INIS)
Heid, R.; Bohnen, K.-P.
2003-01-01
Dynamical properties of atoms on surfaces depend sensitively on their bonding environment and thus provide valuable insight into the local geometry and chemical binding at the boundary of a solid. Density-functional theory provides a unified approach to the calculation of structural and dynamical properties from first principles. Its high accuracy and predictive power for lattice dynamical properties of semiconductor surfaces has been demonstrated in a previous article by Fritsch and Schroeder (Phys. Rep. 309 (1999) 209). In this report, we review the state-of-the-art of these ab initio approaches to surface dynamical properties of metal surfaces. We give a brief introduction to the conceptual framework with focus on recent advances in computational procedures for the ab initio linear-response approach, which have been a prerequisite for an efficient treatment of surface dynamics of noble and transition metals. The discussed applications to clean and adsorbate-covered surfaces demonstrate the high accuracy and reliability of this approach in predicting detailed microscopic properties of the phonon dynamics for a wide range of metallic surfaces
International Nuclear Information System (INIS)
Zhu, C.C.; Song, Y.T.; Peng, X.B.; Wei, Y.P.; Mao, X.; Li, W.X.; Qian, X.Y.
2016-01-01
In the divertor structure of ITER and EAST with mono-block module, tungsten plays not only a role of armor material but also a role of structural material, because electromagnetic (EM) impact will be exerted on tungsten components in VDEs or CQ. The EM loads can reach to 100 MN, which would cause high strain rates. In addition, directly exposed to high-temperature plasma, the temperature regime of divertor components is complex. Aiming at studying dynamical response of tungsten divertors under EM loads, an experiment on tungsten employed in EAST divertors was performed using a Kolsky bar system. The testing strain rates and temperatures is derived from actual working conditions, which makes the constitutive equation concluded by using John-Cook model and testing data very accurate and practical. The work would give a guidance to estimate the dynamical response, fatigue life and damage evolution of tungsten divertor components under EM impact loads. - Graphical abstract: From the comparison between the experimental curves and the predicted curves calculated by adopting the corrected m, it is very clear that the new model is of great capability to explain the deformation behavior of the tungsten material under dynamic compression at high temperatures. (EC, PC and PCM refers to experimental curve, predicted curve and predicted curve with a corrected m. Different colors represent different scenarios.). - Highlights: • Test research on dynamic properties of tungsten at working temperature range and strain rate range of divertors. • Constitutive equation descrbing strain hardening, strain rate hardening and temperature softening. • A guidance to estimate dynamical response and damage evolution of tungsten divertor components under impact.
Dynamical Systems for Creative Technology
van Amerongen, J.
2010-01-01
Dynamical Systems for Creative Technology gives a concise description of the physical properties of electrical, mechanical and hydraulic systems. Emphasis is placed on modelling the dynamical properties of these systems. By using a system’s approach it is shown that a limited number of mathematical
Energy Technology Data Exchange (ETDEWEB)
Kim, Woong Kee; Shim, Ji Hoon [Pohang University of Science and Technology, Pohang (Korea, Republic of); Kaviany Massoud [University of Michigan, Ann Arbor (United States)
2016-10-15
The analysis of such accidents (fate of the melt), requires accurate corium thermophysical properties data up to 5000 K. In addition, the initial corium melt superheat melt, determined from such properties, are key in predicting the fuel-coolant interactions (FCIs) and convection and retention of corium in accident scenarios, e.g., core-melt down corium discharge from reactor pressure vessels and spreading in external core-catcher. Due to the high temperatures, data on molten corium and its constituents are limited, so there are much data scatters and mostly extrapolations (even from solid state) have been used. Here we predict the thermophysical properties of molten UO{sub 2} and ZrO{sub 2} using classical molecular dynamics (MD) simulations (properties of corium are predicted using the mixture theories and UO{sub 2} and ZrO{sub 2} properties). The thermophysical properties (density, compressibility, heat capacity, viscosity and surface tension) of liquid UO{sub 2} and ZrO{sub 2} are predicted using classical molecular dynamics simulations, up to 5000 K. For atomic interactions, the CRG and the Teter potential models are found most appropriate. The liquid behavior is verified with the random motion of the constituent atoms and the pair-distribution functions, starting with the solid phase and raising the temperature to realize liquid phase. The viscosity and thermal conductivity are calculated with the Green-Kubo autocorrelation decay formulae and compared with the predictive models of Andrade and Bridgman. For liquid UO{sub 2}, the CRG model gives satisfactory MD predictions. For ZrO{sub 2}, the density is reliably predicted with the CRG potential model, while the compressibility and viscosity are more accurately predicted by the Teter model.
International Nuclear Information System (INIS)
Fannin, P.C.; Vekas, L.; Marin, C.N.; Malaescu, I.
2017-01-01
Complex susceptibility measurements provide a unique and efficient means for the investigation and determination of the dynamic properties of magnetic fluids. In particular, measurement of the frequency, f(Hz), and field, H(kA/m), dependent, complex susceptibility, χ(ω, Η)= χ′(ω, Η)−iχ″(ω, Η), of magnetic fluids has proven to be a valuable and reliable technique for investigating such properties. The experimental data presented here was obtained from measurements of a transformer oil based ferrofluid, with measurements being performed over the frequency range 0.1–20 GHz and polarising fields 0–168 kA/m. In the case of transformer oil magnetic fluids, the normal measurement emphasis has been on the investigation of their dielectric properties, including the effects which lightning may have on these properties. Little has been reported on the measurement of the corresponding magnetic susceptibility, χ(ω), of such fluids and in this paper we address this fact. Thus we consider it worthwhile, in the case of a transformer with magnetic fluid transformer oil, being affected as a result of a lightening occurrence, to have knowledge of the fluids dynamic properties, at the microwave frequencies. In the process of determining the sample susceptibility profiles, it was found that the peak value of the χ″(ω) component, was approximately constant over the frequency range 2.4–6.3 GHz. From this it was determined that the fluid was effectively operating as a wideband absorber over a bandwidth of 3.9 GHz. - Highlights: • Complex magnetic susceptibility measurements in the frequency range 0.1–20 GHz. • Determination of the dynamic properties of a transformer oil based ferrofluid. • Wideband attenuator ( Absorber) in the frequency range 2.4–6.3 GHz.
Directory of Open Access Journals (Sweden)
A Martowicz
2016-09-01
Full Text Available The paper presents the results of an application of response surface method to aid the analysis of variation of static and dynamic properties of micromirror. The multiphysics approach was taken into account to elaborate finite element model of electrostatically actuated microdevice and coupled analyses were carried out to yield the results. Used procedure of metamodel fitting is described and its quality is discussed. Elaborated approximations were used to perform the sensitivity analysis as well as to study the propagation of variation introduced by uncertain and control parameters. The input parameters deal with geometry, material properties and control voltage. As studied output characteristics there were chosen the resultant static vertical displacement of reflecting surfaces and the resonance frequency related to the first normal mode of vibration.
Analysis of Dynamic Properties of Piezoelectric Structure under Impact Load
Directory of Open Access Journals (Sweden)
Taotao Zhang
2015-10-01
Full Text Available An analytical model of the dynamic properties is established for a piezoelectric structure under impact load, without considering noise and perturbations in this paper. Based on the general theory of piezo-elasticity and impact mechanics, the theoretical solutions of the mechanical and electrical fields of the smart structure are obtained with the standing and traveling wave methods, respectively. The comparisons between the two methods have shown that the standing wave method is better for studying long-time response after an impact load. In addition, good agreements are found between the theoretical and the numerical results. To simulate the impact load, both triangle and step pulse loads are used and comparisons are given. Furthermore, the influence of several parameters is discussed so as to provide some advices for practical use. It can be seen that the proposed analytical model would benefit, to some extent, the design and application (especially the airport runway of the related smart devices by taking into account their impact load performance.
High-pressure microscopy for tracking dynamic properties of molecular machines.
Nishiyama, Masayoshi
2017-12-01
High-pressure microscopy is one of the powerful techniques to visualize the effects of hydrostatic pressures on research targets. It could be used for monitoring the pressure-induced changes in the structure and function of molecular machines in vitro and in vivo. This review focuses on the dynamic properties of the assemblies and machines, analyzed by means of high-pressure microscopy measurement. We developed a high-pressure microscope that is optimized both for the best image formation and for the stability to hydrostatic pressure up to 150 MPa. Application of pressure could change polymerization and depolymerization processes of the microtubule cytoskeleton, suggesting a modulation of the intermolecular interaction between tubulin molecules. A novel motility assay demonstrated that high hydrostatic pressure induces counterclockwise (CCW) to clockwise (CW) reversals of the Escherichia coli flagellar motor. The present techniques could be extended to study how molecular machines in complicated systems respond to mechanical stimuli. Copyright © 2017 Elsevier B.V. All rights reserved.
Shofner, Meisha; Lee, Ji Hoon
2012-02-01
Compatible component interfaces in polymer nanocomposites can be used to facilitate a dispersed morphology and improved physical properties as has been shown extensively in experimental results concerning amorphous matrix nanocomposites. In this research, a block copolymer compatibilized interface is employed in a semi-crystalline matrix to prevent large scale nanoparticle clustering and enable microstructure construction with post-processing drawing. The specific materials used are hydroxyapatite nanoparticles coated with a polyethylene oxide-b-polymethacrylic acid block copolymer and a polyethylene oxide matrix. Two particle shapes are used: spherical and needle-shaped. Characterization of the dynamic mechanical properties indicated that the two nanoparticle systems provided similar levels of reinforcement to the matrix. For the needle-shaped nanoparticles, the post-processing step increased matrix crystallinity and changed the thermomechanical reinforcement trends. These results will be used to further refine the post-processing parameters to achieve a nanocomposite microstructure with triangulated arrays of nanoparticles.
Skamnitskaya, Lubov; Rakov, Leonid; Bubnova, Tatyana; Shchiptsov, Vladimir
2017-12-01
Despite the significant reserves of quartz raw materials, there is a deficit of high purity quartz. It is due to the strict technical requirements imposed by standards for this type of raw materials and technological properties of quartz, which are determined by the features of the crystal structure. The crystalline structure is of particular importance for the technological properties of quartz, since such important characteristics as the limit of raw material enrichment, dissolution rate in acid, melting point of quartz, etc., are determined. The formation of the crystal structure of quartz under natural conditions is associated with the successive dynamic recrystallization of the mineral. The degree of dynamic recrystallization of quartz reflects the distribution of dispersed impurities. If it is weakly manifested, the dispersed impurities are not displaced from one zone to another, and all quartz microblocks contain approximately the same concentration. In this case, more or less uniform dissolution of various regions of quartz is observed, and the pattern of distribution of submicroscopic inhomogeneities is monotonic. If intensive dynamic recrystallization of quartz takes place, then it causes a significant redistribution of the scattered impurities. Then the treatment in HF leads to the appearance of a contrast pattern of the distribution of submicroscopic inhomogeneities. The details of the crystal structure of quartz in this work were investigated by the electron paramagnetic resonance (EPR) method using the ER-420 “Bruker” spectrometer. In the selected samples of quartz, the concentrations of isomorphic impurities Al and Ti were measured, and the degree of crystallinity D of the mineral was estimated from the EPR spectra of each of them. Thus, the technological properties of quartz are determined by various geological processes. The results of the studies show that when evaluating the prospects of quartz raw materials, it is necessary to take into
Langevin dynamics encapsulate the microscopic and emergent macroscopic properties of midge swarms
2018-01-01
In contrast to bird flocks, fish schools and animal herds, midge swarms maintain cohesion but do not possess global order. High-speed imaging techniques are now revealing that these swarms have surprising properties. Here, I show that simple models found on the Langevin equation are consistent with this wealth of recent observations. The models predict correctly that large accelerations, exceeding 10 g, will be common and they predict correctly the coexistence of core condensed phases surrounded by dilute vapour phases. The models also provide new insights into the influence of environmental conditions on swarm dynamics. They predict that correlations between midges increase the strength of the effective force binding the swarm together. This may explain why such correlations are absent in laboratory swarms but present in natural swarms which contend with the wind and other disturbances. Finally, the models predict that swarms have fluid-like macroscopic mechanical properties and will slosh rather than slide back and forth after being abruptly displaced. This prediction offers a promising avenue for future experimentation that goes beyond current quasi-static testing which has revealed solid-like responses. PMID:29298958
Static and Dynamic Properties of DNA Confined in Nanochannels
Gupta, Damini
Next-generation sequencing (NGS) techniques have considerably reduced the cost of high-throughput DNA sequencing. However, it is challenging to detect large-scale genomic variations by NGS due to short read lengths. Genome mapping can easily detect large-scale structural variations because it operates on extremely large intact molecules of DNA with adequate resolution. One of the promising methods of genome mapping is based on confining large DNA molecules inside a nanochannel whose cross-sectional dimensions are approximately 50 nm. Even though this genome mapping technology has been commercialized, the current understanding of the polymer physics of DNA in nanochannel confinement is based on theories and lacks much needed experimental support. The results of this dissertation are aimed at providing a detailed experimental understanding of equilibrium properties of nanochannel-confined DNA molecules. The results are divided into three parts. In first part, we evaluate the role of channel shape on thermodynamic properties of channel confined DNA molecules using a combination of fluorescence microscopy and simulations. Specifically, we show that high aspect ratio of rectangular channels significantly alters the chain statistics as compared to an equivalent square channel with same cross-sectional area. In the second part, we present experimental evidence that weak excluded volume effects arise in DNA nanochannel confinement, which form the physical basis for the extended de Gennes regime. We also show how confinement spectroscopy and simulations can be combined to reduce molecular weight dispersity effects arising from shearing, photo-cleavage, and nonuniform staining of DNA. Finally, the third part of the thesis concerns the dynamic properties of nanochannel confined DNA. We directly measure the center-of-mass diffusivity of single DNA molecules in confinement and show that that it is necessary to modify the classical results of de Gennes to account for local chain
Evaluation of dynamic properties, local site effects and design ground motions: recent advances
International Nuclear Information System (INIS)
Sitharam, T.G.; Vipin, K.S.; James, Naveen
2011-01-01
Evidences from past earthquakes clearly shows that the damages due to an earthquake and its severity at a site are controlled mainly by three factors i.e., earthquake source and path characteristics, local geological and geotechnical characteristics, structural design and quality of the construction. Seismic ground response at a site is strongly influenced by local geological and soil conditions. The exact information of the geological, geomorphological and geotechnical data along with seismotectonic details are necessary to evaluate the ground response. The geometry of the subsoil structure, the soil type, the lateral discontinuities and the surface topography will also influence the site response at a particular location. In the case of a nuclear power plant, the details obtained from the site investigation will have multiple objectives: (i) for the effective design of the foundation (ii) assessment of site amplification (iii) for liquefaction potential evaluation. Since the seismic effects on the structure depend fully on the site conditions and assessment of site amplification. The first input required in evaluation of geotechnical aspect of seismic hazard is the rock level peak horizontal acceleration (PHA) values. The surface level acceleration values need to be calculated based on the site conditions and site amplification values. This paper discusses various methods for evaluating the site amplification values, dynamic soil properties, different field and laboratory tests required and various site classification schemes. In addition to these aspects, the evaluation of liquefaction potential of the site is also presented. The paper highlights on the latest testing methods to evaluate dynamic properties (shear modulus and damping ratio) of soils and techniques for estimating local site effects. (author)
Correlation theory applied to the static and dynamic properties of EuO and EuS
International Nuclear Information System (INIS)
Lindgard, P.A.
1981-10-01
The paramagnetic scattering was recently measured for EuO. It was found that spin-wave-like excitations develop for wave vectors approaching the zone boundary. The spectrum was found to be well described by damped harmonic oscillators (also called the two-pole-approximation). This approximation was used previously in the correlation theory primarily to calculate static properties. Selfconsistent dynamic and static calculations have been performed for EuO, which is an ideal Heisenberg magnet with significant second nearest neighbor interaction (J 2 = J/sub 1/5). The two-pole approximation describes accurately the correlation range, the static susceptibility and the qualitative behavior of the dynamic properties (i.e., the wave vector at which peaks appear in the spectrum as a function of temperature). However, in order to also obtain the correct frequency scale it is necessary to use a cut-off of the spectrum at high frequencies, which cannot be seen experimentally, but which significantly influences the frequency moments. It was found that the finite J 2 has significant importance for a comparison between theory and experiment. It is concluded that the calculation for a simple cubic n.n. magnet by Hubbard does not describe the EuO data accurately, neither with respect to lineshape nor frequency scale. Significant differences are to be expected between EuO and EuS having opposite sign for J 2
Malinova, Lidia I.; Simonenko, Georgy V.; Denisova, Tatyana P.; Tuchin, Valery V.
2007-02-01
Dynamics of glucose concentration in human organism is an important diagnostic characteristic for it's parameters correlate significantly with the severity of metabolic, vessel and perfusion disorders. 36 patients with stable angina pectoris of II and III functional classes were involved in this study. All of them were men in age range of 45-59 years old. 7 patients hospitalized with acute myocardial infarction (aged from 49 to 59 years old) form the group of compare. Control group (n = 5) was of practically healthy men in comparable age. To all patients intravenous glucose solution (40%) in standard loading dose was injected. Capillary and vein blood samples were withdrawn before, and 5, 60, 120, 180 and 240 minutes after glucose load. At these time points blood pressure and glucose concentration were measured. In prepared blood smears shape, deformability and sizes of erythrocytes, quantity and degree of shear stress resistant erythrocyte aggregates were studied. Received data were approximated by polynomial of high degree to receive concentration function of studied parameters, which first derivative elucidate velocity characteristics of morphofunctional erythrocyte properties during intravenous glucose injection in patients with coronary heart disease and practically healthy persons. Received data show principle differences in dynamics of morphofunctional erythrocyte properties during intravenous glucose injection in patients with coronary heart disease as a possible mechanism of coronary blood flow destabilization.
Constraining the Dynamic Rupture Properties with Moment Tensor Derived Vp/Vs Ratios.
Smith-Boughner, L.; Baig, A. M.; Urbancic, T.; Viegas, G. F.
2014-12-01
The goal of hydraulic fracturing is to increase the permeability of rocks to extract hydrocarbons from "tight" formations. This process stimulates fluid-driven fractures which induce microseismic events. Successfully treating the formations, stimulating large volumes of the reservoir, depends on targeting parts of the formation with more "brittleness", a property which is frequently characterized from the mechanical properties of the rock. Typically, these properties are constrained using well-logs, vertical seismic profiles and 3-D seismic surveys. Such tools provide a static view of the reservoir on very large or very small scales. While lithology controls the average rock strength within a unit, the content (gas or fluid filled), the shape of the pore space and the concentration of micro-fractures alters the mechanical properties of the reservoir. Seismic moment tensor inversion of the events generated during these stimulations reveals that they are significantly non-double-couple, and are described by a tensile angle and a Poisson's ratio (or, equivalently, ratio of shear to compressional velocities, Vp/Vs) of the rock-fracture system. Following Vavryčuk (2011), the mechanical properties of the reservoir (i.e. Vp/Vs ratio) are estimated as the hydraulic fracture progresses from an extensive catalog of microseismic events spanning magnitudes of -1.5 to 0.8 in the Horn-River Basin, Canada. Studying several fracture stages in the reservoir reveals temporal and spatial variations in the rock strength within a unit as hydraulic fracturing proceeds. Initially, the estimated values of Vp/Vs are quite close to those determined from 3-D seismic surveys. As the stage progresses, previously fractured regions have lower Vp/Vs values. At the onset of maximum treating pressure, regions have anomalously high Vp/Vs values, which could reflect short-term local concentrations of high pore pressures or other interactions of the treatment with the formation. The relationship
Schmid, Marc R.
2011-09-01
Structural and dynamical properties of the THF solvent in single-walled carbon nanotubes intercalated with lithium are investigated by NMR. 1H NMR experiments reveal the existence of two types of inequivalent THF solvent molecules with different chemical environments and dynamical behavior. At low temperatures THF molecules perpendicularly arranged in between adjacent SWNT presumably exhibit a restricted rotation around their dipolar axis. At higher temperatures THF molecules are isotropically rotating and diffusing along the interstitial channels of the SWNT bundles. © 2011 Elsevier B.V. All rights reserved.
Schmid, Marc R.; Goze-Bac, Christophe; Bouhrara, Mohamed; Saih, Youssef; Mehring, Michael; Abou-Hamad, Edy
2011-01-01
Structural and dynamical properties of the THF solvent in single-walled carbon nanotubes intercalated with lithium are investigated by NMR. 1H NMR experiments reveal the existence of two types of inequivalent THF solvent molecules with different chemical environments and dynamical behavior. At low temperatures THF molecules perpendicularly arranged in between adjacent SWNT presumably exhibit a restricted rotation around their dipolar axis. At higher temperatures THF molecules are isotropically rotating and diffusing along the interstitial channels of the SWNT bundles. © 2011 Elsevier B.V. All rights reserved.
Aden, Abdirahman; Anthony, Arthi; Brigi, Carel; Merchant, Muhammad Sabih; Siraj, Huda; Tomlins, Peter H.
2017-07-01
Dental enamel mineral loss is multifactorial and is consequently explored using a variety of in vitro models. Important factors include the presence of acidic pH and its specific ionic composition, which can both influence lesion characteristics. Optical coherence tomography (OCT) has been demonstrated as a promising tool for studying dental enamel demineralization. However, OCT-based characterization and comparison of demineralization model dynamics are challenging without a consistent experimental environment. Therefore, an automated four-dimensional OCT system was integrated with a multispecimen flow cell to measure and compare the optical properties of subsurface enamel demineralization in different models. This configuration was entirely automated, thus mitigating any need to disturb the specimens and ensuring spatial registration of OCT image volumes at multiple time points. Twelve bovine enamel disks were divided equally among three model groups. The model demineralization solutions were citric acid (pH 3.8), acetic acid (pH 4.0), and acetic acid with added calcium and phosphate (pH 4.4). Bovine specimens were exposed to the solution continuously for 48 h. Three-dimensional OCT data were obtained automatically from each specimen at a minimum of 1-h intervals from the same location within each specimen. Lesion dynamics were measured in terms of the depth below the surface to which the lesion extended and the attenuation coefficient. The net loss of surface enamel was also measured for comparison. Similarities between the dynamics of each model were observed, although there were also distinct characteristic differences. Notably, the attenuation coefficients showed a systematic offset and temporal shift with respect to the different models. Furthermore, the lesion depth curves displayed a discontinuous increase several hours after the initial acid challenge. This work demonstrated the capability of OCT to distinguish between different enamel demineralization
Fractional Dynamics Applications of Fractional Calculus to Dynamics of Particles, Fields and Media
Tarasov, Vasily E
2010-01-01
"Fractional Dynamics: Applications of Fractional Calculus to Dynamics of Particles, Fields and Media" presents applications of fractional calculus, integral and differential equations of non-integer orders in describing systems with long-time memory, non-local spatial and fractal properties. Mathematical models of fractal media and distributions, generalized dynamical systems and discrete maps, non-local statistical mechanics and kinetics, dynamics of open quantum systems, the hydrodynamics and electrodynamics of complex media with non-local properties and memory are considered. This book is intended to meet the needs of scientists and graduate students in physics, mechanics and applied mathematics who are interested in electrodynamics, statistical and condensed matter physics, quantum dynamics, complex media theories and kinetics, discrete maps and lattice models, and nonlinear dynamics and chaos. Dr. Vasily E. Tarasov is a Senior Research Associate at Nuclear Physics Institute of Moscow State University and...
Zakhari, Monica E. A.; Anderson, Patrick D.; Hütter, Markus
2017-07-01
Open-porous deformable particles, often envisaged as sponges, are ubiquitous in biological and industrial systems (e.g., casein micelles in dairy products and microgels in cosmetics). The rich behavior of these suspensions is owing to the elasticity of the supporting network of the particle, and the viscosity of permeating solvent. Therefore, the rate-dependent size change of these particles depends on their structure, i.e., the permeability. This work aims at investigating the effect of the particle-size dynamics and the underlying particle structure, i.e., the particle permeability, on the transient and long-time behavior of suspensions of spongy particles in the absence of applied deformation, using the dynamic two-scale model developed by Hütter et al. [Farad. Discuss. 158, 407 (2012), 10.1039/c2fd20025b]. In the high-density limit, the transient behavior is found to be accelerated by the particle-size dynamics, even at average size changes as small as 1 % . The accelerated dynamics is evidenced by (i) the higher short-time diffusion coefficient as compared to elastic-particle systems and (ii) the accelerated formation of the stable fcc crystal structure. Furthermore, after long times, the particle-size dynamics of spongy particles is shown to result in lower stationary values of the energy and normal stresses as compared to elastic-particle systems. This dependence of the long-time behavior of these systems on the permeability, that essentially is a transport coefficient and hence must not affect the equilibrium properties, confirms that full equilibration has not been reached.
Azovtseva, N. A.; Smagin, A. V.
2018-01-01
Physical (water content, density, and air and water regimes) and physicochemical (electrical conductivity, pH, and SAR) properties of urban soils were investigated on test plots of Moscow to evaluate their dynamics under anthropogenic impact. The wilting point and the dependence of the capillary-sorption and total water potentials of the soil water content were determined in laboratory experiments with natural and artificially saline soil samples to evaluate the effect of salt antifreeze substances on water availability for plants under conditions of active application of deicing reagents. Seasonal dynamics of these parameters were investigated. It was found that electrolytes display a steady tendency for the accumulation and redistribution in the root zone rather than for their deep leaching despite humid climatic conditions in Moscow megalopolis. In summer, regular droughts result in drying of the root zone to critical values and to the concentration of electrolytes up to the values that make the total water potential of soil unsuitable for water uptake by roots. The key factor of soil degradation under the impact of electrolytes is the soil dispersity: the finer the texture, the higher the soil salinization and solonetzicity and the stronger irreversible changes in the soil water retention capacity and physical properties.
Bing, Yan-Hua; Zhang, Guang-Jian; Sun, Lei; Chu, Chun-Ping; Qiu, De-Lai
2015-01-12
Sensory information coming from climbing fiber and mossy fiber-granule cell pathways, generates motor-related outputs according to internal rules of integration and computation in the cerebellar cortex. However, the dynamic properties of sensory information processing in mouse cerebellar cortex are less understood. Here, we studied the dynamic properties of sensory stimulation-evoked responses in the cerebellar granule cell layer (GCL) and molecular layer (ML) by electrophysiological recordings method. Our data showed that air-puff stimulation (5-10 ms in duration) of the ipsilateral whisker pad evoked single-peak responses in the GCL and ML; whereas a duration of stimulation ≥30 ms in GCL and ≥60 ms in ML, evoked double-peak responses that corresponded with stimulation-on and -off responses via mossy fiber pathway. The highest frequency of stimulation train for evoking GCL responses was 33 Hz. In contrast, the highest frequency of stimulation train for evoking ML responses was 4 Hz. These results indicate that the cerebellar granule cells transfer the high-fidelity sensory information from mossy fibers, which is cut-off by molecular layer interneurons (MLIs). Our results suggest that the MLIs network acts as a low-pass filter during the processing of high-frequency sensory information. Copyright © 2014 Elsevier Ireland Ltd. All rights reserved.
Energy Technology Data Exchange (ETDEWEB)
Ma, Lei; Hu, Wangyu [College of Materials Science and Engineering, Hunan University, Changsha (China); Department of Applied Physics, Hunan University, Changsha (China); Xiao, Shifang; Deng, Huiqiu [Department of Applied Physics, Hunan University, Changsha (China)
2016-04-15
The mechanical properties of Ni/Ni{sub 3}Al monocrystal of nanophases with varying temperatures, strain rates, and phase sizes have been studied using molecular dynamics simulation. The simulation results show that the primary deformation mechanisms in Ni/Ni{sub 3}Al monocrystal of nanophases were slip bands and antiphase boundaries at room temperature. The studies on the effects of temperature showed that the yield strain, yield strength, and elastic module decreased as temperature increased. However, the influences of strain rate and phase size on the mechanical properties of Ni/Ni{sub 3}Al monocrystal of nanophases showed that the high strain rate led to the increase of yield stress, and the phase sizes had no significant influence on the maximum yield stress. In addition, the behavior of crack propagation in the model of Ni/Ni{sub 3}Al interface was investigated under cyclic loading, and it was found that the interface of Ni/Ni{sub 3}Al was resistance to the fatigue crack propagation. (copyright 2015 WILEY-VCH Verlag GmbH and Co. KGaA, Weinheim)
Kangsabanik, Jiban; Chouhan, Rajiv K.; Johnson, D. D.; Alam, Aftab
2017-09-01
Gold iron (Au-Fe) alloys are of immense interest due to their biocompatibility, anomalous Hall conductivity, and applications in various medical treatments. However, irrespective of the method of preparation, they often exhibit a high level of disorder with properties sensitive to the thermal or magnetic annealing temperatures. We calculate the lattice dynamical properties of Au1 -xFex alloys using density functional theory methods where, being multisite properties, reliable interatomic force constant (IFC) calculations in disordered alloys remain a challenge. We follow a twofold approach: (1) an accurate IFC calculation in an environment with nominally zero chemical pair correlations to mimic the homogeneously disordered alloy and (2) a configurational averaging for the desired phonon properties (e.g., dispersion, density of states, and entropy). We find an anomalous change in the IFC's and phonon dispersion (split bands) near x =0.19 , which is attributed to the local stiffening of the Au-Au bonds when Au is in the vicinity of Fe. Other results based on mechanical and thermophysical properties reflect a similar anomaly: Phonon entropy, e.g., becomes negative below x =0.19 , suggesting a tendency for chemical unmixing, reflecting the onset of a miscibility gap in the phase diagram. Our results match fairly well with reported data wherever available.
Zhang, Wei; Zeng, Zhao Yi; Ge, Ni Na; Li, Zhi Guo
2016-07-25
For a further understanding of the phase transitions mechanism in type-I silicon clathrates K₈Si 46 , ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon-clathrate under pressure within the framework of density functional perturbation theory. Our lattice dynamics simulation results showed that the pressure induced phase transition of K₈Si 46 was believed to be driven by the phonon instability of the calthrate lattice. Analysis of the evolution of the partial phonon density of state with pressure, a legible dynamic picture for both guest K atoms and host lattice, was given. In addition, based on phonon calculations and combined with quasi-harmonic approximation, the specific heat of K₈Si 46 was derived, which agreed very well with experimental results. Also, other important thermal properties including the thermal expansion coefficients and Grüneisen parameters of K₈Si 46 under different temperature and pressure were also predicted.
Siebert, Tobias; Leichsenring, Kay; Rode, Christian; Wick, Carolin; Stutzig, Norman; Schubert, Harald; Blickhan, Reinhard; Böl, Markus
2015-01-01
The vastly increasing number of neuro-muscular simulation studies (with increasing numbers of muscles used per simulation) is in sharp contrast to a narrow database of necessary muscle parameters. Simulation results depend heavily on rough parameter estimates often obtained by scaling of one muscle parameter set. However, in vivo muscles differ in their individual properties and architecture. Here we provide a comprehensive dataset of dynamic (n = 6 per muscle) and geometric (three-dimensional architecture, n = 3 per muscle) muscle properties of the rabbit calf muscles gastrocnemius, plantaris, and soleus. For completeness we provide the dynamic muscle properties for further important shank muscles (flexor digitorum longus, extensor digitorum longus, and tibialis anterior; n = 1 per muscle). Maximum shortening velocity (normalized to optimal fiber length) of the gastrocnemius is about twice that of soleus, while plantaris showed an intermediate value. The force-velocity relation is similar for gastrocnemius and plantaris but is much more bent for the soleus. Although the muscles vary greatly in their three-dimensional architecture their mean pennation angle and normalized force-length relationships are almost similar. Forces of the muscles were enhanced in the isometric phase following stretching and were depressed following shortening compared to the corresponding isometric forces. While the enhancement was independent of the ramp velocity, the depression was inversely related to the ramp velocity. The lowest effect strength for soleus supports the idea that these effects adapt to muscle function. The careful acquisition of typical dynamical parameters (e.g. force-length and force-velocity relations, force elongation relations of passive components), enhancement and depression effects, and 3D muscle architecture of calf muscles provides valuable comprehensive datasets for e.g. simulations with neuro-muscular models, development of more realistic muscle models, or
Directory of Open Access Journals (Sweden)
Tobias Siebert
Full Text Available The vastly increasing number of neuro-muscular simulation studies (with increasing numbers of muscles used per simulation is in sharp contrast to a narrow database of necessary muscle parameters. Simulation results depend heavily on rough parameter estimates often obtained by scaling of one muscle parameter set. However, in vivo muscles differ in their individual properties and architecture. Here we provide a comprehensive dataset of dynamic (n = 6 per muscle and geometric (three-dimensional architecture, n = 3 per muscle muscle properties of the rabbit calf muscles gastrocnemius, plantaris, and soleus. For completeness we provide the dynamic muscle properties for further important shank muscles (flexor digitorum longus, extensor digitorum longus, and tibialis anterior; n = 1 per muscle. Maximum shortening velocity (normalized to optimal fiber length of the gastrocnemius is about twice that of soleus, while plantaris showed an intermediate value. The force-velocity relation is similar for gastrocnemius and plantaris but is much more bent for the soleus. Although the muscles vary greatly in their three-dimensional architecture their mean pennation angle and normalized force-length relationships are almost similar. Forces of the muscles were enhanced in the isometric phase following stretching and were depressed following shortening compared to the corresponding isometric forces. While the enhancement was independent of the ramp velocity, the depression was inversely related to the ramp velocity. The lowest effect strength for soleus supports the idea that these effects adapt to muscle function. The careful acquisition of typical dynamical parameters (e.g. force-length and force-velocity relations, force elongation relations of passive components, enhancement and depression effects, and 3D muscle architecture of calf muscles provides valuable comprehensive datasets for e.g. simulations with neuro-muscular models, development of more realistic
Magnetosheath dynamic pressure enhancements: occurrence and typical properties
Directory of Open Access Journals (Sweden)
M. O. Archer
2013-02-01
Full Text Available The first comprehensive statistical study of large-amplitude (> 100% transient enhancements of the magnetosheath dynamic pressure reveals events of up to ~ 15 times the ambient dynamic pressure with durations up to 3 min and an average duration of around 30 s, predominantly downstream of the quasi-parallel shock. The dynamic pressure transients are most often dominated by velocity increases along with a small fractional increase in the density, though the velocity is generally only deflected by a few degrees. Superposed wavelet transforms of the magnetic field show that, whilst most enhancements exhibit changes in the magnetosheath magnetic field, the majority are not associated with changes in the Interplanetary Magnetic Field (IMF. However, there is a minority of enhancements that do appear to be associated with solar wind discontinuities which cannot be explained simply by random events. In general, it is found that during periods of magnetosheath dynamic pressure enhancements the IMF is steadier than usual. This suggests that a stable foreshock and hence foreshock structures or processes may be important in the generation of the majority of magnetosheath dynamic pressure enhancements.
Hua, Hui; Wang, Jingmin; Jiang, Chengbao; Xu, Huibin
2018-05-01
Ni42-xCoxCu8Mn37Ga13 (0 ≤ x ≤ 14) alloys are reported to exhibit a magnetostructural transition from weakly-magnetic martensite to ferromagnetic austenite over a rather wide temperature window ranging from 200 K to 380 K. Simultaneously a large magnetization change Δσ of up to 105 Am2 kg-1 is obtained at the martensitic transformation. A reversible magnetic-field-induced martensitic transformation is realized, resulting in a large magnetocaloric effect related to the high magnetic entropy change with a broad working temperature span. This work shows how it is possible to effectively tailor the magnetostructural transition in Ni-Mn-Ga alloys so as to achieve a reversible magnetic-field-induced martensitic transformation and associated functionalities.
Directory of Open Access Journals (Sweden)
Hanguang Wu
2016-04-01
Full Text Available We previously reported that the dispersed rubber microparticles in ethylene-propylene-diene monomer (EPDM/polypropylene (PP thermoplastic vulcanizates (TPVs are actually agglomerates of rubber nanoparticles. In this study, based on this new understanding of the microstructure of TPV, we further revealed the microstructure-properties relationship of EPDM/PP TPV during dynamic vulcanization, especially the effect of the size of rubber nanoparticle agglomerates (dn, the thicknesses of PP ligaments (IDpoly and the rubber network on the properties of EPDM/PP TPV. We were able to simultaneously obtain a high tensile strength, elongation at break, elastic modulus, and elasticity for the EPDM/PP TPV by the achievement of a smaller dn, a thinner IDpoly and a denser rubber network. Interestingly, the effect of dn and IDpoly on the elastic modulus of EPDM/PP TPV composed of rubber nanoparticle agglomerates is different from that of EPDM/PP TPVs composed of rubber microparticles reported previously. The deformation behavior of the TPVs during stretching was studied to understand the mechanism for the achievement of good mechanical properties. Interestingly, the rubber nanoparticle agglomerates are oriented along the tensile direction during stretching. The TPV samples with smaller and more numerous rubber nanoparticle agglomerates can slow down the development of voids and cracks more effectively, thus leading to increase in tensile strength and elongation at break of the EPDM/PP TPV.
International Nuclear Information System (INIS)
Lunev, A.V.; Tarasov, B.A.; Nazarov, A.V.
2011-01-01
We present a classical molecular dynamics simulation of uranium dioxide in the temperature range of 300-3000 K. Temperature dependences of thermal conductivity, heat capacity and ionic conductivity are investigated. Our study shows the rise of thermal conductivity of uranium dioxide at very high temperatures (above 2500 K), which is not predicted by the former anharmonic theories. Several pair potentials are used in the simulation, and they depict similar effects. Long range forces are accounted by Ewald sums. Static thermal properties are evaluated in NPT ensemble. It is shown that a high-temperature peak on heat capacity is present and is more legible in large systems. To ensure the best reliability, transport properties are evaluated using the theory of autocorrelation functions in NVE ensemble. In order to properly define thermal conductivity in ionic systems with charge fluxes, an expression which accounts the thermoelectric effect is derived from Onsager reciprocal relations. The rise on temperature dependence of thermal conductivity is accompanied by the peak on heat capacity and an anomalous rise of ionic conductivity. However, it is shown that there is no partial melting of the oxygen sublattice, which suggests that the system does not necessarily exhibit a superionic transition. Instead, kick-out diffusion in oxygen sublattice is proposed to be the origin of such anomalous behavior of thermophysical properties. (author)
Statistical and dynamical properties of a dissipative kicked rotator
Oliveira, Diego F. M.; Leonel, Edson D.
2014-11-01
Some dynamical and statistical properties for a conservative as well as the dissipative problem of relativistic particles in a waveguide are considered. For the first time, two different types of dissipation namely: (i) due to viscosity and; (ii) due to inelastic collision (upon the kick) are considered individually and acting together. For the first case, and contrary to what is expected for the original Zaslavsky’s relativistic model, we show there is a critical parameter where a transition from local to global chaos occurs. On the other hand, after considering the introduction of dissipation also on the kick, the structure of the phase space changes in the sense that chaotic and periodic attractors appear. We study also the chaotic sea by using scaling arguments and we proposed an analytical argument to reinforce the validity of the scaling exponents obtained numerically. In principle such an approach can be extended to any two-dimensional map. Finally, based on the Lyapunov exponent, we show that the parameter space exhibits infinite families of self-similar shrimp-shape structures, corresponding to periodic attractors, embedded in a large region corresponding to chaotic attractors.
The influence of stony soil properties on water dynamics modeled by the HYDRUS model
Directory of Open Access Journals (Sweden)
Hlaváčiková Hana
2018-06-01
Full Text Available Stony soils are composed of two fractions (rock fragments and fine soil with different hydrophysical characteristics. Although stony soils are abundant in many catchments, their properties are still not well understood. This manuscript presents an application of the simple methodology for deriving water retention properties of stony soils, taking into account a correction for the soil stoniness. Variations in the water retention of the fine soil fraction and its impact on both the soil water storage and the bottom boundary fluxes are studied as well. The deterministic water flow model HYDRUS-1D is used in the study. The results indicate that the presence of rock fragments in a moderate-to-high stony soil can decrease the soil water storage by 23% or more and affect the soil water dynamics. Simulated bottom fluxes increased or decreased faster, and their maxima during the wet period were larger in the stony soil compared to the non-stony one.
Song, Dongxing; Jin, Hui; Jing, Dengwei; Wang, Xin
2018-03-01
Aggregation and migration of colloidal particles under the thermal gradient widely exists in nature and many industrial processes. In this study, dynamic properties of polydisperse colloidal particles in the presence of thermal gradient were studied by a modified Brownian dynamic model. Other than the traditional forces on colloidal particles, including Brownian force, hydrodynamic force, and electrostatic force from other particles, the electrostatic force from the asymmetric ionic diffusion layer under a thermal gradient has been considered and introduced into the Brownian dynamic model. The aggregation ratio of particles (R A), the balance time (t B) indicating the time threshold when {{R}A} becomes constant, the porosity ({{P}BA} ), fractal dimension (D f) and distributions of concentration (DISC) and aggregation (DISA) for the aggregated particles were discussed based on this model. The aggregated structures formed by polydisperse particles are less dense and the particles therein are loosely bonded. Also it showed a quite large compressibility as the increases of concentration and interparticle potential can significantly increase the fractal dimension. The thermal gradient can induce two competitive factors leading to a two-stage migration of particles. When t{{t}B} , the thermophoresis becomes dominant thus the migrations of particles are against the thermal gradient. The effect of thermophoresis on the aggregate structures was found to be similar to the effect of increasing particle concentration. This study demonstrates how the thermal gradient affects the aggregation of monodisperse and polydisperse particles and can be a guide for the biomimetics and precise control of colloid system under the thermal gradient. Moreover, our model can be easily extended to other more complex colloidal systems considering shear, temperature fluctuation, surfactant, etc.
Weise, Louis D; Panfilov, Alexander V
2013-01-01
We introduce an electromechanical model for human cardiac tissue which couples a biophysical model of cardiac excitation (Tusscher, Noble, Noble, Panfilov, 2006) and tension development (adjusted Niederer, Hunter, Smith, 2006 model) with a discrete elastic mass-lattice model. The equations for the excitation processes are solved with a finite difference approach, and the equations of the mass-lattice model are solved using Verlet integration. This allows the coupled problem to be solved with high numerical resolution. Passive mechanical properties of the mass-lattice model are described by a generalized Hooke's law for finite deformations (Seth material). Active mechanical contraction is initiated by changes of the intracellular calcium concentration, which is a variable of the electrical model. Mechanical deformation feeds back on the electrophysiology via stretch-activated ion channels whose conductivity is controlled by the local stretch of the medium. We apply the model to study how stretch-activated currents affect the action potential shape, restitution properties, and dynamics of spiral waves, under constant stretch, and dynamic stretch caused by active mechanical contraction. We find that stretch conditions substantially affect these properties via stretch-activated currents. In constantly stretched medium, we observe a substantial decrease in conduction velocity, and an increase of action potential duration; whereas, with dynamic stretch, action potential duration is increased only slightly, and the conduction velocity restitution curve becomes biphasic. Moreover, in constantly stretched medium, we find an increase of the core size and period of a spiral wave, but no change in rotation dynamics; in contrast, in the dynamically stretching medium, we observe spiral drift. Our results may be important to understand how altered stretch conditions affect the heart's functioning.
Directory of Open Access Journals (Sweden)
Louis D Weise
Full Text Available We introduce an electromechanical model for human cardiac tissue which couples a biophysical model of cardiac excitation (Tusscher, Noble, Noble, Panfilov, 2006 and tension development (adjusted Niederer, Hunter, Smith, 2006 model with a discrete elastic mass-lattice model. The equations for the excitation processes are solved with a finite difference approach, and the equations of the mass-lattice model are solved using Verlet integration. This allows the coupled problem to be solved with high numerical resolution. Passive mechanical properties of the mass-lattice model are described by a generalized Hooke's law for finite deformations (Seth material. Active mechanical contraction is initiated by changes of the intracellular calcium concentration, which is a variable of the electrical model. Mechanical deformation feeds back on the electrophysiology via stretch-activated ion channels whose conductivity is controlled by the local stretch of the medium. We apply the model to study how stretch-activated currents affect the action potential shape, restitution properties, and dynamics of spiral waves, under constant stretch, and dynamic stretch caused by active mechanical contraction. We find that stretch conditions substantially affect these properties via stretch-activated currents. In constantly stretched medium, we observe a substantial decrease in conduction velocity, and an increase of action potential duration; whereas, with dynamic stretch, action potential duration is increased only slightly, and the conduction velocity restitution curve becomes biphasic. Moreover, in constantly stretched medium, we find an increase of the core size and period of a spiral wave, but no change in rotation dynamics; in contrast, in the dynamically stretching medium, we observe spiral drift. Our results may be important to understand how altered stretch conditions affect the heart's functioning.
Nedea, S.V.; Frijns, A.J.H.; Steenhoven, van A.A.; Markvoort, Albert. J.; Hilbers, P.A.J.
2005-01-01
We combine molecular dynamics (MD) and Monte Carlo (MC) simulations to study the properties of gas molecules confined between two hard walls of a microchannel or nanochannel. The coupling between MD and MC simulations is introduced by performing MD near the boundaries for accuracy and MC in the bulk
International Nuclear Information System (INIS)
Coruh, A.; Uludogan, M.; Tomak, M.; Cagin, T.
2002-01-01
In this study, physical properties, such as Pair Distribution Function g(r), Structure Factor S(k)''1'',''4, Diffusion Coefficient D''2''.''4, Intermediate Scattering function S(k,t)''3'',''4 and Dynamical Structure Factor S(k,w)''3'',''4 of some transition metals and metal alloys are investigated by using molecular dynamics simulation method. The simulation is specified for Pd, Al transition metals and Pd-Al binary metal alloys in the liquid form for different concentrations and at various temperatures by using Quantum Sutton-Chen (Q-SC) inter atomic potential. Intermediate scattering function and dynamical structure factor are calculated for various values of wave vector k. Results are in good agreement with published data''1'',''3'',''4
Depletion and the dynamics in colloid-polymer mixtures
Tuinier, R.; Fan, T.H.; Taniguchi, T.
2015-01-01
The status of work on the influence of nonadsorbing polymers on depletion dynamics in colloidal dispersions is reviewed. In the past focus has been paid to equilibrium properties of colloid-polymer mixtures. In practice the dynamical behaviour is equally important. Dynamic properties including
Structural and Dynamical Properties of 2:1 Phyllosilicates Edges and Nanoparticles
Newton, A. G.; Sposito, G.
2012-12-01
Classical mechanics simulations of bulk 2:1 phyllosilicate minerals provide atomic scale perspectives of the macroscopic sorption and diffusion phenomena in interlayer nanopores. An equivalent perspective of these interfacial phenomena in macropores bounded by the edges of stacked phyllosilicate particles is not possible due to the absence of a forcefield for the edges of phyllosilicate minerals. A valid forcefield to describe the phyllosilicate edge is essential to link the quantum and continuum mechanical models. The inherently disordered edge of 2:1 phyllosilicate minerals and rarity of well-crystallized samples further complicates the task of validating a forcefield for the phyllosilicate edge. Periodic bond chain theory identifies three tetrahedral-octahedral-tetrahedral (TOT) structures that parallel the edge faces of pseudohexagonal phyllosilicate particles. These TOT structures are the basis of atomistic models of the dominant edge interface and nanoparticles. The CLAYFF forcefield describes all pairwise atomic interactions with only minimal partial charge adjustments to maintain model neutrality, where necessary. Atomistic simulations in the isobaric-isothermal ensemble at nanosecond timescales predict equilibrium edge structures and dynamical properties of the aqueous interface. The CLAYFF forcefield and the limited adjustments to parameters predict edge and particle structures that are consistent with the results of ab initio MD simulations, support macroscopic observations of phyllosilicate reactivity, and provide legitimacy for disordered models of 2:1 phyllosilicates. The heterogeneous edge structures can be explained by the chemistry of the octahedral cation and surface charge anisotropy. In the plane of the octahedral sheet, the cations of the octahedral layer can assume four-, five-, and six-coordinate polyhedral geometries at the edge interface. These disordered edge structures create alternate alignments in the tetrahedral sheet. The structural
Jie, Biao; Liu, Mingxia; Shen, Dinggang
2018-07-01
Functional connectivity networks (FCNs) using resting-state functional magnetic resonance imaging (rs-fMRI) have been applied to the analysis and diagnosis of brain disease, such as Alzheimer's disease (AD) and its prodrome, i.e., mild cognitive impairment (MCI). Different from conventional studies focusing on static descriptions on functional connectivity (FC) between brain regions in rs-fMRI, recent studies have resorted to dynamic connectivity networks (DCNs) to characterize the dynamic changes of FC, since dynamic changes of FC may indicate changes in macroscopic neural activity patterns in cognitive and behavioral aspects. However, most of the existing studies only investigate the temporal properties of DCNs (e.g., temporal variability of FC between specific brain regions), ignoring the important spatial properties of the network (e.g., spatial variability of FC associated with a specific brain region). Also, emerging evidence on FCNs has suggested that, besides temporal variability, there is significant spatial variability of activity foci over time. Hence, integrating both temporal and spatial properties of DCNs can intuitively promote the performance of connectivity-network-based learning methods. In this paper, we first define a new measure to characterize the spatial variability of DCNs, and then propose a novel learning framework to integrate both temporal and spatial variabilities of DCNs for automatic brain disease diagnosis. Specifically, we first construct DCNs from the rs-fMRI time series at successive non-overlapping time windows. Then, we characterize the spatial variability of a specific brain region by computing the correlation of functional sequences (i.e., the changing profile of FC between a pair of brain regions within all time windows) associated with this region. Furthermore, we extract both temporal variabilities and spatial variabilities from DCNs as features, and integrate them for classification by using manifold regularized multi
Variability in dynamic properties of tantalum : spall, attenuation and load/unload.
Energy Technology Data Exchange (ETDEWEB)
Furnish, Michael David; Reinhart, William Dodd; Trott, Wayne Merle; Vogler, Tracy John; Chhabildas, Lalit Chandra
2005-07-01
A suite of impact experiments was conducted to assess spatial and shot-to-shot variability in dynamic properties of tantalum. Samples had a uniform refined {approx}20 micron grain structure with a strong axisymmetric [111] crystallographic texture. Two experiments performed with sapphire windows (stresses of approximately 7 and 12 GPa) clearly showed elastic-plastic loading and slightly hysteretic unloading behavior. An HEL amplitude of 2.8 GPa (corresponding to Y 1.5 GPa) was observed. Free-surface spall experiments showed clear wave attenuation and spallation phenomena. Here, loading stresses were {approx} 12.5 GPa and various ratios of impactor to target thicknesses were used. Spatial and shot-to-shot variability of the spall strength was {+-} 20%, and of the HEL, {+-} 10%. Experiments conducted with smaller diameter flyer plates clearly showed edge effects in the line and point VISAR records, indicating lateral release speeds of roughly 5 km/s.
Lattice dynamics and molecular dynamics simulation of complex materials
International Nuclear Information System (INIS)
Chaplot, S.L.
1997-01-01
In this article we briefly review the lattice dynamics and molecular dynamics simulation techniques, as used for complex ionic and molecular solids, and demonstrate a number of applications through examples of our work. These computational studies, along with experiments, have provided microscopic insight into the structure and dynamics, phase transitions and thermodynamical properties of a variety of materials including fullerene, high temperature superconducting oxides and geological minerals as a function of pressure and temperature. The computational techniques also allow the study of the structures and dynamics associated with disorder, defects, surfaces, interfaces etc. (author)
Dynamic Properties of Offshore Wind Turbine Foundations
DEFF Research Database (Denmark)
Damgaard, Mads
ages structurally over its service life. Well-covered in the field of earthquake engineering, the dynamic response of civil engineering structures is highly dependent on the impedance of the soil–foundation system. For offshore wind turbine applications, however, the hysteretical and geometrical......, there is a general consensus that offshore wind-generated electricity is still too expensive to be competitive with conventional energy sources. As a consequence, the overall weight of the turbine and foundation is kept to a minimum resulting in a flexible and dynamically active structural system—even at low...
Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics
Energy Technology Data Exchange (ETDEWEB)
Montoya-Castillo, Andrés, E-mail: am3720@columbia.edu; Reichman, David R., E-mail: drr2103@columbia.edu [Department of Chemistry, Columbia University, New York, New York 10027 (United States)
2016-05-14
We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolved auxiliary kernels. To illustrate the properties of the current approach, we focus on the spin-boson model and limit our attention to the use of a simple and inexpensive quasi-classical dynamics, given by the Ehrenfest method, for the calculation of the auxiliary kernels. For the first time, we provide a detailed analysis of the dependence of the properties of the memory kernels obtained via different projection operators, namely, the thermal (Redfield-type) and population based (NIBA-type) projection operators. We further elucidate the conditions that lead to short-lived memory kernels and the regions of parameter space to which this program is best suited. Via a thorough analysis of the different closures available for the auxiliary kernels and the convergence properties of the self-consistently extracted memory kernel, we identify the mechanisms whereby the current approach leads to a significant improvement over the direct usage of standard semi- and quasi-classical dynamics.
Approximate but accurate quantum dynamics from the Mori formalism: I. Nonequilibrium dynamics
International Nuclear Information System (INIS)
Montoya-Castillo, Andrés; Reichman, David R.
2016-01-01
We present a formalism that explicitly unifies the commonly used Nakajima-Zwanzig approach for reduced density matrix dynamics with the more versatile Mori theory in the context of nonequilibrium dynamics. Employing a Dyson-type expansion to circumvent the difficulty of projected dynamics, we obtain a self-consistent equation for the memory kernel which requires only knowledge of normally evolved auxiliary kernels. To illustrate the properties of the current approach, we focus on the spin-boson model and limit our attention to the use of a simple and inexpensive quasi-classical dynamics, given by the Ehrenfest method, for the calculation of the auxiliary kernels. For the first time, we provide a detailed analysis of the dependence of the properties of the memory kernels obtained via different projection operators, namely, the thermal (Redfield-type) and population based (NIBA-type) projection operators. We further elucidate the conditions that lead to short-lived memory kernels and the regions of parameter space to which this program is best suited. Via a thorough analysis of the different closures available for the auxiliary kernels and the convergence properties of the self-consistently extracted memory kernel, we identify the mechanisms whereby the current approach leads to a significant improvement over the direct usage of standard semi- and quasi-classical dynamics.
Uncertainty analysis for dynamic properties of MEMS resonator supported by fuzzy arithmetics
Directory of Open Access Journals (Sweden)
A Martowicz
2016-04-01
Full Text Available In the paper the application of uncertainty analysis performed formicroelectromechanical resonator is presented. Main objective ofundertaken analysis is to assess the propagation of considered uncertaintiesin the variation of chosen dynamic characteristics of Finite Element model ofmicroresonator. Many different model parameters have been assumed tobe uncertain: geometry and material properties. Apart from total uncertaintypropagation, sensitivity analysis has been carried out to study separateinfluences of all input uncertain characteristics. Uncertainty analysis has beenperformed by means of fuzzy arithmetics in which alpha-cut strategy hasbeen applied to assemble output fuzzy number. Monte Carlo Simulation andGenetic Algorithms have been employed to calculate intervals connectedwith each alpha-cut of searched fuzzy number. Elaborated model ofmicroresonator has taken into account in a simplified way the presence ofsurrounding air and constant electrostatic field.
Yang, Da-Wei; Zhao, Xiu-Ying; Zhang, Geng; Li, Qiang-Guo; Wu, Si-Zhu
2016-05-01
Molecule dynamics (MD) simulation, a molecular-level method, was applied to predict the damping properties of AO-60/polyacrylate rubber (AO-60/ACM) composites before experimental measures were performed. MD simulation results revealed that two types of hydrogen bond, namely, type A (AO-60) -OH•••O=C- (ACM), type B (AO-60) - OH•••O=C- (AO-60) were formed. Then, the AO-60/ACM composites were fabricated and tested to verify the accuracy of the MD simulation through dynamic mechanical thermal analysis (DMTA). DMTA results showed that the introduction of AO-60 could remarkably improve the damping properties of the composites, including the increase of glass transition temperature (Tg) alongside with the loss factor (tan δ), also indicating the AO-60/ACM(98/100) had the best damping performance amongst the composites which verified by the experimental.
Study of static and dynamic magnetic properties of Fe nanoparticles composited with activated carbon
Energy Technology Data Exchange (ETDEWEB)
Pal, Satyendra Prakash, E-mail: sppal85@gmail.com [School of Physical Sciences, Jawaharlal Nehru University, New Delhi-110067 (India); Department of Physical Sciences, Indian Institute of Science Education and Research, Mohali, Knowledge city, Sector81, SAS Nagar, Manauli-140306, Punjab (India); Kaur, Guratinder [Department of Physical Sciences, Indian Institute of Science Education and Research, Mohali, Knowledge city, Sector81, SAS Nagar, Manauli-140306, Punjab (India); Sen, P. [School of Physical Sciences, Jawaharlal Nehru University, New Delhi-110067 (India)
2016-05-23
Nanocomposite of Fe nanoparticles with activated carbon has been synthesized to alter the magnetic spin-spin interaction and hence study the dilution effect on the static and dynamic magnetic properties of the Fe nanoparticle system. Transmission electron microscopic (TEM) image shows the spherical Fe nanoparticles dispersed in carbon matrix with 13.8 nm particle size. Temperature dependent magnetization measurement does not show any blocking temperature at all, right up to the room temperature. Magnetic hysteresis curve, taken at 300 K, shows small value of the coercivity and this small hysteresis indicates the presence of an energy barrier and inherent magnetization dynamics. Langevin function fitting of the hysteresis curve gives almost similar value of particle size as obtained from TEM analysis. Magnetic relaxation data, taken at a temperature of 100 K, were fitted with a combination of two exponentially decaying function. This diluted form of nanoparticle system, which has particles size in the superparamagnetic limit, behaves like a dilute ensemble of superspins with large value of the magnetic anisotropic barrier.
Energy Technology Data Exchange (ETDEWEB)
Su, Xiaoxing; Jiang, Lan [Beijing Institute of Technology, Laser Micro/Nano Fabrication Laboratory, School of Mechanical Engineering, Beijing (China); Wang, Feng [Beijing Institute of Technology, School of Physics, Beijing (China); Su, Gaoshi [Beijing Institute of Technology, School of Mechatronical Engineering, Beijing (China); Qu, Liangti [Beijing Institute of Technology, Key Laboratory of Cluster Science, Ministry of Education, School of Chemistry, Beijing (China); Lu, Yongfeng [University of Nebraska-Lincoln, Department of Electrical Engineering, Lincoln, NE (United States)
2017-07-15
In this study, we adopted time-dependent density functional theory to investigate the optical properties of monolayer MoS{sub 2} and the effect of intense few-cycle femtosecond laser pulses on these properties. The electron dynamics of monolayer MoS{sub 2} under few-cycle and multi-cycle laser irradiation were described. The polarization direction of the laser had a marked effect on the energy absorption and electronic excitation of monolayer MoS{sub 2} because of anisotropy. Change in the polarization direction of few-cycle pulse changed the absorbed energy by a factor over 4000. Few-cycle pulse showed a higher sensitivity to the electronic property of material than multi-cycle pulse. The modulation of the dielectric properties of the material was observed on the femtosecond time scale. The negative divergence appeared in the real part of the function at low frequencies and photoinduced blue shift occurred due to Burstein-Moss effect. The irradiation of femtosecond laser caused the dielectric response within the infrared region and introduced anisotropy to the in-plane optical properties. Laser-based engineering of optical properties through controlling transient electron dynamics expands the functionality of MoS{sub 2} and has potential applications in direction-dependent optoelectronic devices. (orig.)
Zaoutsos, S. P.; Zilidou, M. C.
2017-12-01
In the current study dynamic mechanical analysis (DMA) is performed in CFRPs that have been exposed for certain periods of time to extreme low temperatures. Through experimental data arising from respective DMA tests the influence of low temperature exposure (-40 °C) on the dynamic mechanical properties is studied. DMA tests were conducted in CFRP specimens in three point bending mode at both frequency and thermal scans in order to determine the viscoelastic response of the material in low temperatures. All experimental tests were run both for aged and pristine materials for comparison purposes. The results occurred reveal that there is deterioration both on transition temperature (Tg) and storage modulus values while there is also a moderate increase in the damping ability of the tested material as expressed by the factor tanδ as the period of exposure to low temperature increases.
International Nuclear Information System (INIS)
Costa, Diogo Ricardo da; Caldas, I.L.; Leonel, Edson D.
2013-01-01
We consider dynamical properties for an ensemble of classical particles confined to an infinite box of potential and containing a time-dependent potential well described by different nonlinear functions. For smooth functions, the phase space contains chaotic trajectories, periodic islands and invariant spanning curves preventing the unlimited particle diffusion along the energy axis. Average properties of the chaotic sea are characterised as a function of the control parameters and exponents describing their behaviour show no dependence on the perturbation functions. Given invariant spanning curves are present in the phase space, a sticky region was observed and show to modify locally the diffusion of the particles
Elastic, dynamical, and electronic properties of LiHg and Li3Hg: First-principles study
Wang, Yan; Hao, Chun-Mei; Huang, Hong-Mei; Li, Yan-Ling
2018-04-01
The elastic, dynamical, and electronic properties of cubic LiHg and Li3Hg were investigated based on first-principles methods. The elastic constants and phonon spectral calculations confirmed the mechanical and dynamical stability of the materials at ambient conditions. The obtained elastic moduli of LiHg are slightly larger than those of Li3Hg. Both LiHg and Li3Hg are ductile materials with strong shear anisotropy as metals with mixed ionic, covalent, and metallic interactions. The calculated Debye temperatures are 223.5 K and 230.6 K for LiHg and Li3Hg, respectively. The calculated phonon frequency of the T2 g mode in Li3Hg is 326.8 cm-1. The p states from the Hg and Li atoms dominate the electronic structure near the Fermi level. These findings may inspire further experimental and theoretical study on the potential technical and engineering applications of similar alkali metal-based intermetallic compounds.
International Nuclear Information System (INIS)
Wang, Yang; Zhao, Zhi-Min; Zhang, Guan-Xin; Yang, Fan; Yan, Yan; Liu, Su-Xuan; Li, Song-Hua; Wang, Guo-Kun; Xu, Zhi-Yun
2016-01-01
The aortic medial degeneration is the key histopathologic feature of Thoracic aortic dissection (TAD). The aim of this study was to identify the change of autophagic activity in the aortic wall during TAD development, and to explore the roles of autophagy on regulating functional properties of smooth muscle cells (SMCs). Firstly, compared with control group (n = 11), the increased expression of autophagic markers Beclin1 and LC3 was detected in the aortic wall from TAD group (n = 23) by immunochemistry and western blot. We found that more autophagic vacuoles were present in the aortic wall of TAD patients using Transmission electron microscopy. Next, autophagic activity was examined in AD mice model established by β-aminopropionitrile fumarate (BAPN) and angiotensin II. Immunochemistry proved that autophagic activity was dynamically changed during AD development. Beclin1 and LC3 were detected up-regulated in the aortic wall in the second week after BAPN feeding, earlier than the fragmentation or loss of elastic fibers. When AD occurred in the 4th week, the expression of Beclin1 and LC3 began to decrease, but still higher than the control. Furthermore, autophagy was found to inhibit starvation-induced apoptosis of SMCs. Meanwhile, blockage of autophagy could suppress PDGF-induced phenotypic switch of SMCs. Taken together, autophagic activity was dynamically changed in the aortic wall during TAD development. The abnormal autophagy could regulate the functional properties of aortic SMCs, which might be the potential pathogenesis of TAD. - Highlights: • Autophagy is up-regulated in aorta wall from thoracic aorta dissection (TAD) patient. • Autophagic activity is dynamically changed during TAD development. • Dynamically change of autophagy is associated with pathological process of TAD. • Autophagy participate in the development of TAD by regulating function of SMCs.
International Nuclear Information System (INIS)
Bakar, Nurfatimah Abu; Chee, Ching Yern; Abdullah, Luqman Chuah; Ratnam, Chantara Thevy; Ibrahim, Nor Azowa
2015-01-01
Highlights: • Study on thermal and dynamic mechanical properties of PVC/EVA/PMMA grafted kenaf fiber. • PMMA grafted kenaf fiber showed good interaction with PVC/EVA blends. • Thermal stability of the composites increase upon PMMA grafting on kenaf fiber. • The crystallinity of the composites decrease upon PMMA grafting on kenaf fiber. • PMMA grafted fiber provides more reinforcement on PVC/EVA/grafted PMMA composite. - Abstract: The effects of kenaf and poly (methyl methacrylate grafted kenaf on the thermal and dynamic mechanical properties of poly (vinyl chloride), PVC and ethylene vinyl acetate, EVA blends were investigated. The PVC/EVA/kenaf composites were prepared by mixing the grafted and ungrafted kenaf fiber and PVC/EVA blend using HAAKE Rheomixer at a temperature of 150 °C and the rotor speed at 50 rpm for 20 min. The composites were subjected to Differential Scanning Calorimetric (DSC), Thermogravimetric analysis (TGA), dynamic mechanical analysis (DMA), Fourier transform infrared (FTIR) and Scanning Electron Microscopy (SEM) studies. The DSC data revealed that the crystallinity of the EVA decreased with the addition of 30% grafted and ungrafted kenaf fibers. TGA and derivative thermogravimetric (DTG) curves displayed an increase in the thermal stability of the composites upon grafting of the fiber. Studies on DMA indicate that the T g of the PVC and EVA in the PVC/EVA/kenaf composites has been shifted to higher temperature with the addition of the kenaf fiber. The presence of PMMA on the surface of grafted kenaf fiber was further confirmed by the analytical results from FTIR. The morphology of fractured surfaces of the composites, which was examined by a scanning electron microscope, showed the adhesion between the kenaf fiber and the PVC/EVA matrix was improved upon grafting of the kenaf fiber
Directory of Open Access Journals (Sweden)
Patrice Porion
2017-11-01
Full Text Available Solid/liquid interfaces are exploited in various industrial applications because confinement strongly modifies the physico-chemical properties of bulk fluids. In that context, investigating the dynamical properties of confined fluids is crucial to identify and better understand the key factors responsible for their behavior and to optimize their structural and dynamical properties. For that purpose, we have developed multi-quanta spin-locking nuclear magnetic resonance relaxometry of quadrupolar nuclei in order to fill the gap between the time-scales accessible by classical procedures (like dielectric relaxation, inelastic and quasi-elastic neutron scattering and obtain otherwise unattainable dynamical information. This work focuses on the use of quadrupolar nuclei (like 2H, 7Li and 133Cs, because quadrupolar isotopes are the most abundant NMR probes in the periodic table. Clay sediments are the confining media selected for this study because they are ubiquitous materials implied in numerous industrial applications (ionic exchange, pollutant absorption, drilling, waste storing, cracking and heterogeneous catalysis.
Forward and backward dynamics in implicitly defined overlapping generations models
Gardini, L.; Hommes, C.; Tramontana, F.; de Vilder, R.
2009-01-01
In dynamic economic models derived from optimization principles, the forward equilibrium dynamics may not be uniquely defined, while the backward dynamics is well defined. We derive properties of the global forward equilibrium paths based on properties of the backward dynamics. We propose the
Directory of Open Access Journals (Sweden)
Wu-Jian Long
2017-11-01
Full Text Available This paper presents an experimental investigation on the effect of uniformly dispersed graphene oxide (GO nanosheets on dynamic mechanical properties of cement based composites prepared with recycled fine aggregate (RFA. Three different amounts of GO, 0.05%, 0.10%, and 0.20% in mass of cement, were used in the experiments. The visual inspections of GO nanosheets were also carried out after ultrasonication by transmission electron microscope (TEM atomic force microscope (AFM, and Raman to characterize the dispersion effect of graphite oxide. Dynamic mechanical analyzer test showed that the maximum increased amount of loss factor and storage modulus, energy absorption was 125%, 53%, and 200% when compared to the control sample, respectively. The flexural and compressive strengths of GO-mortar increased up to 22% to 41.3% and 16.2% to 16.4% with 0.20 wt % GO at 14 and 28 days, respectively. However the workability decreased by 7.5% to 18.8% with 0.05% and 0.2% GO addition. Microstructural analysis with environmental scanning electron microscopy (ESEM/backscattered mode (BSEM showed that the GO-cement composites had a much denser structure and better crystallized hydration products, meanwhile mercury intrusion porosimetry (MIP testing and image analysis demonstrated that the incorporation of GO in the composites can help in refining capillary pore structure and reducing the air voids content.
International Nuclear Information System (INIS)
Hou, Zhenhua; Luo, Ruiying; Yang, Wei; Xu, Huaizhe; Han, Tao
2016-01-01
The static and dynamic mechanical properties of three-dimensional (3D) 4-directional and 3D 5-directional braided SiC f /SiC composites fabricated by polymer infiltration and pyrolysis (PIP) were investigated using static and dynamic bending tests, as well as microstructural characterization. X-ray diffraction revealed that polycarbosilane was converted into a matrix of crystalline β-SiC after PIP cycling. Test results indicated that the density, flexural strength, elastic modulus, fracture toughness, and storage modulus of 3D 5-directional SiC f /SiC composites were superior to those of 3D 4-directional braided SiC f /SiC composites; the former also showed a smaller internal friction than the latter. Results from Weibull statistical analysis indicated that the scale parameter σ 0 (736.9 MPa) and Weibull modulus m (21.7) of the 3D 5-directional specimen were higher than those of 3D 4-directional braided SiC f /SiC composites (629.6 MPa, 14.7). Both 3D braided composites demonstrated good toughness and avoided catastrophic brittle fractures under loading because of the effective crack energy dissipating mechanisms of crack deflection, interface debonding, and fiber pull-out. The internal friction and storage modulus of the 3D braided composites were sensitive to temperature. The cross angle of fiber placement in the preform and the direction of the applied force, as well as the pre-crack propagation remarkably influenced the static mechanical properties and failure behavior of the 3D braided SiC f /SiC composites. The dynamic mechanical properties of the 3D braided composites, including internal friction and storage modulus, were also considerably affected by fiber directionality in their preforms.
Le, Minh-Quy
2018-05-01
Although various phosphorene allotropes have been theoretically predicted to be stable at 0 K, the mechanical properties and fracture mechanism at room temperature remain unclear for many of them. We investigate through reactive molecular dynamics simulations at room temperature the mechanical properties of phosphorene allotropes including: five sheets with hexagonal structures (β-, γ-, δ-, θ-, and α-phosphorene), one sheet with 4-8 membered rings (4-8-P), and two sheets with 5-7 membered rings. High, moderate and slight anisotropies in their mechanical properties are observed, depending on their crystal structures. Their Young’s moduli and tensile strength are approximately in the range from 7.3% through 25%, and from 8.6% through 22% of those of graphene, respectively. At the early stage of fracture, eye-shaped cracks are formed by local bond breaking and perpendicular to the tensile direction in hexagonal and 4-8-P sheets. Complete fractures take place with straight cracks in these hexagonal sheets under tension along the zigzag direction and under tension along the square edge direction in the 4-8-P sheet. Crack meandering and branching are observed during the tension of α-, β-, and γ-phosphorene along the armchair direction; and along the square diagonal direction in the 4-8-P sheet. Under uniaxial tension of two phosphorene sheets with 5-7 atom rings, 12 and 10 membered rings are formed by merging two neighbor heptagons, and a heptagon and its neighbor pentagon, respectively. These 12 and 10 membered rings coalesce subsequently, causing the failure of these two sheets. The results are of great importance in the design of these novel phosphorene allotropes.
Transport Properties of the Nuclear Pasta Phase with Quantum Molecular Dynamics
Nandi, Rana; Schramm, Stefan
2018-01-01
We study the transport properties of nuclear pasta for a wide range of density, temperature, and proton fractions, relevant for different astrophysical scenarios adopting a quantum molecular dynamics model. In particular, we estimate the values of shear viscosity as well as electrical and thermal conductivities by calculating the static structure factor S(q) using simulation data. In the density and temperature range where the pasta phase appears, the static structure factor shows irregular behavior. The presence of a slab phase greatly enhances the peak in S(q). However, the effect of irregularities in S(q) on the transport coefficients is not very dramatic. The values of all three transport coefficients are found to have the same orders of magnitude as found in theoretical calculations for the inner crust matter of neutron stars without the pasta phase; therefore, the values are in contrast to earlier speculations that a pasta layer might be highly resistive, both thermally and electrically.
Dynamic material properties of refractory metals: tantalum and tantalum/tungsten alloys
International Nuclear Information System (INIS)
Furnish, M.D.; Lassila, D.H.; Chhabildas, L.C.; Steinberg, D.J.
1996-01-01
We have made a careful set of impact wave-profile measurements (16 profiles) on tantalum and tantalum-tungsten alloys at relatively low stresses (to 15 GPa). Alloys used were Ta 96.5 W 3.5 and Ta 86.5 W 13.5 (wt%) with oxygen contents of 30 endash 70 ppm. Information available from these experiments includes Hugoniot, elastic limits, loading rates, spall strength, unloading paths, reshock structure and specimen thickness effects. Hugoniot and spall properties are illustrated, and are consistent with expectations from earlier work. Modeling the tests with the Steinberg-Guinan-Lund rate-dependent material model provides for an excellent match of the shape of the plastic loading wave. The release wave is not well modeled due to the absence of the dynamic Bauschinger effect. There is also a discrepancy between experiments and calculations regarding the relative timing of the elastic and plastic waves that may be due to texture effects. copyright 1996 American Institute of Physics
Yang, Anxiong; Berry, David A.; Kaltenbacher, Manfred; Döllinger, Michael
2012-01-01
The human voice signal originates from the vibrations of the two vocal folds within the larynx. The interactions of several intrinsic laryngeal muscles adduct and shape the vocal folds to facilitate vibration in response to airflow. Three-dimensional vocal fold dynamics are extracted from in vitro hemilarynx experiments and fitted by a numerical three-dimensional-multi-mass-model (3DM) using an optimization procedure. In this work, the 3DM dynamics are optimized over 24 experimental data sets to estimate biomechanical vocal fold properties during phonation. Accuracy of the optimization is verified by low normalized error (0.13 ± 0.02), high correlation (83% ± 2%), and reproducible subglottal pressure values. The optimized, 3DM parameters yielded biomechanical variations in tissue properties along the vocal fold surface, including variations in both the local mass and stiffness of vocal folds. That is, both mass and stiffness increased along the superior-to-inferior direction. These variations were statistically analyzed under different experimental conditions (e.g., an increase in tension as a function of vocal fold elongation and an increase in stiffness and a decrease in mass as a function of glottal airflow). The study showed that physiologically relevant vocal fold tissue properties, which cannot be directly measured during in vivo human phonation, can be captured using this 3D-modeling technique. PMID:22352511
DEFF Research Database (Denmark)
Bernasconi, A.; Sleator, T.; Posselt, D.
1992-01-01
The specific heat C(p) and the thermal conductivity lambda of a series of base-catalyzed silica aerogels have been measured at temperatures between 0.05 and 20 K. The results confirm that the different length-scale regions observed in the aerogel structure are reflected in the dynamic behavior of...... SiO2 are most likely not due to fractal behavior....... the possibility of two spectral dimensions characterizing the fracton modes. Our data imply important differences between the physical mechanisms dominating the low-temperature behavior of aerogels and dense glasses, respectively. From our analysis we also conclude that the low-temperature properties of amorphous...
Energy Technology Data Exchange (ETDEWEB)
Denisova, E. A. [Kirensky Institute of Physics SB RAS, Krasnoyarsk (Russian Federation); Krasnoyarsk Institute of Railways Transport, Krasnoyarsk (Russian Federation); Kuzovnikova, L. A. [Krasnoyarsk Institute of Railways Transport, Krasnoyarsk (Russian Federation); Iskhakov, R. S., E-mail: rauf@iph.krasn.ru; Eremin, E. V. [Kirensky Institute of Physics SB RAS, Krasnoyarsk (Russian Federation); Bukaemskiy, A. A. [Institut fur Sicherheitsforschung und Reaktortechnik, D-52425 Juelich (Germany); Nemtsev, I. V. [Krasnoyarsk Scientific Center SB RAS, Krasnoyarsk (Russian Federation)
2014-05-07
The evolution of the magnetic properties of composite Al{sub 2}O{sub 3}/Co(P) particles during ball milling and dynamic compaction is investigated. To prepare starting composite particles, the Al{sub 2}O{sub 3} granules were coated with a Co{sub 95}P{sub 5} shell by electroless plating. The magnetic and structural properties of the composite particles are characterized by scanning electron microscopy, X-ray diffraction, and the use of the Physical Property Measurement System. The use of composite core-shell particles as starting powder for mechanoactivation allows to decrease treatment duration to 1 h and to produce a more homogeneous bulk sample than in the case of the mixture of Co and Al{sub 2}O{sub 3} powders. The magnetic properties of the milled composite particles are correlated with changes in the microstructure. Reduction in grain size of Co during milling leads to an increase of the volume fraction of superparamagnetic particles and to a decrease of the saturation magnetization. The local magnetic anisotropy field depends on the amount of hcp-Co phase in sample. The anisotropy field value decreases from 8.4 kOe to 3.8 kOe with an increase in milling duration up to 75 min. The regimes of dynamic compaction were selected so that the magnetic characteristics—saturation magnetization and coercive field—remained unchanged.
Material properties under intensive dynamic loading
Cherne, Frank J; Zhernokletov, Mikhail V; Glushak, B L; Zocher, Marvin A
2007-01-01
Understanding the physical and thermomechanical response of materials subjected to intensive dynamic loading is a challenge of great significance in engineering today. This volume assumes the task of gathering both experimental and diagnostic methods in one place, since not much information has been previously disseminated in the scientific literature.
Ultrafast carrier dynamics and third-order nonlinear optical properties of AgInS2/ZnS nanocrystals
Yu, Kuai; Yang, Yang; Wang, Junzhong; Tang, Xiaosheng; Xu, Qing-Hua; Wang, Guo Ping
2018-06-01
Broad photoluminescence (PL) emission, a large Stokes shift and extremely long-lived radiative lifetimes are the characteristics of ternary I–III–VI semiconductor nanocrystals (NCs), such as CuInS2 and AgInS2. However, the lack of understanding regarding the intriguing PL mechanisms and photo-carrier dynamics limits their further applications. Here, AgInS2 and AgInS2/ZnS NCs were chemically synthesized and their carrier dynamics were studied by time-resolved PL spectroscopy. The results demonstrated that the surface defect state, which contributed dominantly to the non-radiative decay processes, was effectively passivated through ZnS alloying. Femtosecond transient absorption spectroscopy was also used to investigate the carrier dynamics, revealing the electron storage at the surface state and donor state. Furthermore, the two photon absorption properties of AgInS2 and AgInS2/ZnS NCs were measured using an open-aperture Z-scan technique. The improved third-order nonlinear susceptibility {χ }(3) of AgInS2 through ZnS alloying demonstrates potential application in two photon PL biological imaging.
International Nuclear Information System (INIS)
Huang, Qiuyan; Pan, Hucheng; Tang, Aitao; Ren, Yuping; Song, Bo; Qin, Gaowu; Zhang, Mingxing; Pan, Fusheng
2016-01-01
To further understand the deformation mechanism of magnesium alloys and expand their applications under dynamic conditions, the newly developed Mg-2Sn-1Ca alloy (TX21) is selected as the representative sample and tested under wide loading rate ranging from quasi-static to dynamic level (10"−"3–500/s). Both ultimate tensile strength and elongation of the as-extruded TX21 alloys increase with strain rate. Although twinning is accompanied due to the enhanced activity at higher strain rate, the preferential activation of dislocations is readily clarified and confirmed as the dominant deformation modes. Active interactions of pyramidal dislocations result in the higher strain hardening ability and could be correlated to the obviously positive strain-rate sensitivity for mechanical properties. Moreover, it is observed that the larger grain size and higher content of solute atoms dissolved in matrix would lead to the more active dislocations and twinning formations. The present results would provide insight into further understanding the deformation mechanism under dynamic rate loading and designing Mg alloy suitable for impact conditions.
Energy Technology Data Exchange (ETDEWEB)
Huang, Qiuyan [National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing 400044 (China); Pan, Hucheng [Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China); Tang, Aitao, E-mail: tat@cqu.edu.cn [National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing 400044 (China); Ren, Yuping [Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China); Song, Bo [Faculty of Materials and Energy, Southwest University, Chongqing 400715 (China); Qin, Gaowu, E-mail: qingw@smm.neu.edu.cn [Key Laboratory for Anisotropy and Texture of Materials (Ministry of Education), Northeastern University, Shenyang 110819 (China); Zhang, Mingxing [School of Mechanical and Mining Engineering, University of Queensland, St Lucia, QLD 4072 (Australia); Pan, Fusheng [National Engineering Research Center for Magnesium Alloys, Chongqing University, Chongqing 400044 (China)
2016-05-10
To further understand the deformation mechanism of magnesium alloys and expand their applications under dynamic conditions, the newly developed Mg-2Sn-1Ca alloy (TX21) is selected as the representative sample and tested under wide loading rate ranging from quasi-static to dynamic level (10{sup −3}–500/s). Both ultimate tensile strength and elongation of the as-extruded TX21 alloys increase with strain rate. Although twinning is accompanied due to the enhanced activity at higher strain rate, the preferential activation of dislocations is readily clarified and confirmed as the dominant deformation modes. Active interactions of pyramidal dislocations result in the higher strain hardening ability and could be correlated to the obviously positive strain-rate sensitivity for mechanical properties. Moreover, it is observed that the larger grain size and higher content of solute atoms dissolved in matrix would lead to the more active dislocations and twinning formations. The present results would provide insight into further understanding the deformation mechanism under dynamic rate loading and designing Mg alloy suitable for impact conditions.
Small clusters: Between dynamics and thermodynamics
Energy Technology Data Exchange (ETDEWEB)
Berry, R S
1989-06-01
The relation between equilibrium properties and dynamical properties, and between the two kinds of descriptions, is explored by examining the dynamics of isomerization of argon clusters. The same general subject, from the viewpoint of ergodicity and chaos is examined through the fractal dimension of the trajectory in phase space and the Kolmogorov entropy.
Telesnina, V. M.; Kurganova, I. N.; Lopes de Gerenyu, V. O.; Ovsepyan, L. A.; Lichko, V. I.; Ermolaev, A. M.; Mirin, D. M.
2017-12-01
The postagrogenic dynamics of acidity and some parameters of humus status have been studied in relation to the restoration of zonal vegetation in southern taiga (podzolic and soddy-podzolic soils ( Retisols)), coniferous-broadleaved (subtaiga) forest (gray forest soil ( Luvic Phaeozem)), and forest-steppe (gray forest soil ( Haplic Phaeozem)) subzones. The most significant transformation of the studied properties of soils under changing vegetation has been revealed for poor sandy soils of southern taiga. The degree of changes in the content and stocks of organic carbon, the enrichment of humus in nitrogen, and acidity in the 0- to 20-cm soil layer during the postagrogenic evolution decreases from north to south. The adequate reflection of soil physicochemical properties in changes of plant cover is determined by the climatic zone and the land use pattern. A correlation between the changes in the soil acidity and the portion of acidophilic species in the plant cover is revealed for the southern taiga subzone. A positive relationship is found between the content of organic carbon and the share of species preferring humus-rich soils in the forest-steppe zone.
International Nuclear Information System (INIS)
Ansari, R.; Ajori, S.; Rouhi, S.
2016-01-01
Synthesizing polyphenylene polymer, a two-dimensional hydrocarbon known as porous graphene, has led to the initiation of a new age in nanoscience. In this investigation, molecular dynamics (MD) simulations are carried out to study the mechanical properties of porous graphene such as Young's modulus, Poisson's ratio, bulk modulus and ultimate strength and strain. The fracture initiation and propagation pattern of porous graphene are also considered in this study. The results show that Young's and bulk moduli of porous graphene are lower than those of graphene, graphene and graphyne. Unlikely, it is also observed that its Poisson's ratio is considerably more than that of graphene, graphene and graphyne. Furthermore, it is found out that Young's and bulk moduli as well as fracture strain and ultimate stress are extremely size-dependent and also the porous graphene can be considered as an isotropic material.
Wanniarachchi, W A M; Ranjith, P G; Perera, M S A; Rathnaweera, T D; Lyu, Q; Mahanta, B
2017-10-01
The mechanical properties of any substance are essential facts to understand its behaviour and make the maximum use of the particular substance. Rocks are indeed an important substance, as they are of significant use in the energy industry, specifically for fossil fuels and geothermal energy. Attenuation of seismic waves is a non-destructive technique to investigate mechanical properties of reservoir rocks under different conditions. The attenuation characteristics of five different rock types, siltstone, shale, Australian sandstone, Indian sandstone and granite, were investigated in the laboratory using ultrasonic and acoustic emission instruments in a frequency range of 0.1-1 MHz. The pulse transmission technique and spectral ratios were used to calculate the attenuation coefficient ( α ) and quality factor ( Q ) values for the five selected rock types for both primary ( P ) and secondary ( S ) waves, relative to the reference steel sample. For all the rock types, the attenuation coefficient was linearly proportional to the frequency of both the P and S waves. Interestingly, the attenuation coefficient of granite is more than 22% higher than that of siltstone, sandstone and shale for both P and S waves. The P and S wave velocities were calculated based on their recorded travel time, and these velocities were then used to calculate the dynamic mechanical properties including elastic modulus ( E ), bulk modulus ( K ), shear modulus ( µ ) and Poisson's ratio ( ν ). The P and S wave velocities for the selected rock types varied in the ranges of 2.43-4.61 km s -1 and 1.43-2.41 km h -1 , respectively. Furthermore, it was observed that the P wave velocity was always greater than the S wave velocity, and this confirmed the first arrival of P waves to the sensor. According to the experimental results, the dynamic E value is generally higher than the static E value obtained by unconfined compressive strength tests.
Static and dynamic properties of multiple light scattering
Štěpánek, Petr
1993-11-01
We have examined the onset and evolution of multiple scattering of light on a series of latex dispersions as a function of increasing volume concentration φ of particles. We have shown that using vertically polarized incident light, the static scattered intensity becomes progressively depolarized, with increasing φ. The polarization of scattered light is completely random in the limit of strong multiple scattering. The spectra of decay times of dynamic light scattering display a region of oligo scattering at intermediate φ where both the single and multiple scattering components can be dynamically identified. For φ≳0.03 the limit of diffusive transport of light is attained. The obtained results confirm that our earlier measurements of dynamic light scattering on systems exhibiting critical opalescence are not influenced by multiple light scattering.
Fannin, P. C.; Vekas, L.; Marin, C. N.; Malaescu, I.
2017-02-01
Complex susceptibility measurements provide a unique and efficient means for the investigation and determination of the dynamic properties of magnetic fluids. In particular, measurement of the frequency, f(Hz), and field, H(kA/m), dependent, complex susceptibility, χ(ω, Η)= χ‧(ω, Η)-iχ″(ω, Η), of magnetic fluids has proven to be a valuable and reliable technique for investigating such properties. The experimental data presented here was obtained from measurements of a transformer oil based ferrofluid, with measurements being performed over the frequency range 0.1-20 GHz and polarising fields 0-168 kA/m. In the case of transformer oil magnetic fluids, the normal measurement emphasis has been on the investigation of their dielectric properties, including the effects which lightning may have on these properties. Little has been reported on the measurement of the corresponding magnetic susceptibility, χ(ω), of such fluids and in this paper we address this fact. Thus we consider it worthwhile, in the case of a transformer with magnetic fluid transformer oil, being affected as a result of a lightening occurrence, to have knowledge of the fluids dynamic properties, at the microwave frequencies. In the process of determining the sample susceptibility profiles, it was found that the peak value of the χ″(ω) component, was approximately constant over the frequency range 2.4-6.3 GHz. From this it was determined that the fluid was effectively operating as a wideband absorber over a bandwidth of 3.9 GHz.
Nonlinear dynamic properties of superconductors
International Nuclear Information System (INIS)
Kulik, I.O.
1977-06-01
A dynamical scheme for the theory of superconductivity is suggested which is directly based on the mean-field approximation in the real time representation. A kinetic equation and the respective electron-phonon collision integral have been derived. Characteristic times of evolution of the uniformly perturbed order parameter are determined. Depending on the initial distribution of quasi-particles, the evolution of the gap Δ can occur during times of the order of the inverse gap Δ -1 , of the inverse energy spread γ -1 of the distribution function (provided γ [de
Singh, Ranbir; Shukla, Vivek Kumar
2018-05-01
In this work, we compare the planar and bulk heterojunction (BHJ) perovskite thin films for their morphologies, photovoltaic properties, and recombination dynamics. The BHJ perovskite thin films were prepared with the addition of fullerene derivative [6, 6]-Phenyl-C60 butyric acid methyl ester (PC60BM). The addition of PC60BM in perovskite provides a pinhole free film with high absorption coefficient and better charge transfer. The solar cells fabricated with BHJ perovskite exhibits power conversion efficiency (PCE) of 13.5%, with remarkably increased short-circuit current density (JSC) of 20.1 mAcm-2 and reduced recombination rate.
Molecular dynamics calculations of the thermal expansion properties and melting points of Si and Ge
International Nuclear Information System (INIS)
Timon, V; Brand, S; Clark, S J; Abram, R A
2006-01-01
The thermal expansion properties and melting points of silicon and germanium are calculated using molecular dynamics simulations within the density functional theory framework. An isothermal-isobaric (NPT) ensemble is considered in a periodic system with a relatively small number of particles per unit cell to obtain the thermal expansion data over a range of temperatures, and it is found that the calculated thermal expansion coefficients and bond lengths agree well with experimental data. Also, the positions of discontinuities in the potential energy as a function of temperature are in good agreement with the experimental melting points
Dynamical entropy, quantum K-systems and clustering
International Nuclear Information System (INIS)
Narnhofer, H.
1989-01-01
The two possibilities to define a quantum K-system, either using algebraic relations or using properties of the dynamical entropy, are compared. It is shown that under the additional assumption of strong asymptotic abelianess the algebraic relations imply the properties of the dynamical entropy. 14 refs. (Author)
Rufeil-Fiori, Elena; Banchio, Adolfo J.
Lipid monolayers with phase coexistence are a frequently used model for lipid membranes. In these systems, domains of the liquid-condensed phase always present size polydispersity. However, very few theoretical works consider size distribution effects on the monolayer properties. Because of the difference in surface densities, domains have excess dipolar density with respect to the surrounding liquid expanded phase, originating a dipolar inter-domain interaction. This interaction depends on the domain area, and hence the presence of a domain size distribution is associated with interaction polydispersity. Inter-domain interactions are fundamental to understanding the structure and dynamics of the monolayer. For this reason, it is expected that polydispersity significantly alters monolayer properties. By means of Brownian dynamics simulations, we study the radial distribution function (RDF), the average mean square displacement and the average time-dependent self-diffusion coefficient, D(t), of lipid monolayers with normal distributed size domains. It was found that polydispersity strongly affects the value of the interaction strength obtained, which is greatly underestimated if polydispersity is not considered. However, within a certain range of parameters, the RDF obtained from a polydisperse model can be well approximated by that of a monodisperse model, suitably fitting the interaction strength, even for 40% polydispersities. For small interaction strengths or small polydispersities, the polydisperse systems obtained from fitting the experimental RDF have an average mean square displacement and D(t) in good agreement with that of the monodisperse system.
DEFF Research Database (Denmark)
Papaleo, Elena
2015-01-01
that we observe and the functional properties of these important cellular machines. To make progresses in this direction, we need to improve the physical models used to describe proteins and solvent in molecular dynamics, as well as to strengthen the integration of experiments and simulations to overcome...... with the possibility to validate simulation methods and physical models against a broad range of experimental observables. On the other side, it also allows a complementary and comprehensive view on protein structure and dynamics. What is needed now is a better understanding of the link between the dynamic properties...... simulations with attention to the effects that can be propagated over long distances and are often associated to important biological functions. In this context, approaches inspired by network analysis can make an important contribution to the analysis of molecular dynamics simulations....
Pilyugin, Sergei Yu
2012-01-01
Dynamical systems are abundant in theoretical physics and engineering. Their understanding, with sufficient mathematical rigor, is vital to solving many problems. This work conveys the modern theory of dynamical systems in a didactically developed fashion.In addition to topological dynamics, structural stability and chaotic dynamics, also generic properties and pseudotrajectories are covered, as well as nonlinearity. The author is an experienced book writer and his work is based on years of teaching.
Li, Dafang; Zhang, Ping; Yan, Jun
2013-10-07
We investigate via quantum molecular-dynamics simulations the thermophysical properties of shocked liquid ammonia up to the pressure 1.3 TPa and temperature 120,000 K. The principal Hugoniot is predicted from the wide-range equation of state, which agrees well with the available experimental measurements up to 64 GPa. Our systematic study of the structural properties demonstrates that the liquid ammonia undergoes a gradual phase transition along the Hugoniot. At about 4800 K, the system transforms into a metallic, complex mixture state consisting of NH3, N2, H2, N, and H. Furthermore, we discuss the implications for the interiors of Uranus and Neptune.
Modeling and dynamical topology properties of VANET based on complex networks theory
Energy Technology Data Exchange (ETDEWEB)
Zhang, Hong; Li, Jie, E-mail: prof.li@foxmail.com [School of Civil Engineering and Mechanics, Huazhong University of Science and Technology, Wuhan, 430074 (China)
2015-01-15
Vehicular Ad hoc Network (VANET) is a special subset of multi-hop Mobile Ad hoc Networks in which vehicles can not only communicate with each other but also with the fixed equipments along the roads through wireless interfaces. Recently, it has been discovered that essential systems in real world share similar properties. When they are regarded as networks, among which the dynamic topology structure of VANET system is an important issue. Many real world networks are actually growing with preferential attachment like Internet, transportation system and telephone network. Those phenomena have brought great possibility in finding a strategy to calibrate and control the topology parameters which can help find VANET topology change regulation to relieve traffic jam, prevent traffic accident and improve traffic safety. VANET is a typical complex network which has its basic characteristics. In this paper, we focus on the macroscopic Vehicle-to-Infrastructure (V2I) and Vehicle-to-Vehicle (V2V) inter-vehicle communication network with complex network theory. In particular, this paper is the first one to propose a method analyzing the topological structure and performance of VANET and present the communications in VANET from a new perspective. Accordingly, we propose degree distribution, clustering coefficient and the short path length of complex network to implement our strategy by numerical example and simulation. All the results demonstrate that VANET shows small world network features and is characterized by a truncated scale-free degree distribution with power-law degree distribution. The average path length of the network is simulated numerically, which indicates that the network shows small-world property and is rarely affected by the randomness. What’s more, we carry out extensive simulations of information propagation and mathematically prove the power law property when γ > 2. The results of this study provide useful information for VANET optimization from a
Static properties and spin dynamics of the ferromagnetic spin-1 Bose gas in a magnetic field
International Nuclear Information System (INIS)
Kis-Szabo, Krisztian; Szepfalusy, Peter; Szirmai, Gergely
2005-01-01
The properties of spin-1 Bose gases with ferromagnetic interactions in the presence of a nonzero magnetic field are studied. The equation of state and thermodynamic quantities are worked out with the help of a mean-field approximation. The phase diagram besides Bose-Einstein condensation contains a first-order transition where two values of the magnetization coexist. The dynamics is investigated with the help of the random phase approximation. The soft mode corresponding to the critical point of the magnetic phase transition is found to behave like in conventional theory
Dynamic light scattering. Observation of polymer dynamics
International Nuclear Information System (INIS)
Hiroi, Takashi
2015-01-01
Dynamic light scattering is a technique to measure properties of polymer solutions such as size distribution. Principle of dynamic light scattering is briefly explained. Sometime dynamic light scattering is regarded as the observation of Doppler shift of scattered light. First, the difficulty for the direct observation of this Doppler shift is mentioned. Then the measurement by using a time correlation function is introduced. Measuring techniques for dynamic light scattering are also introduced. In addition to homodyne and heterodyne detection techniques, the technique called partial heterodyne method is also introduced. This technique is useful for the analysis of nonergodic medium such as polymer gels. Then the application of this technique to condensed suspension is briefly reviewed. As one of the examples, a dynamic light scattering microscope is introduced. By using this apparatus, we can measure the concentration dependence of the size distribution of polymer solutions. (author)
Crossed product algebras associated with topological dynamical systems
Svensson, Pär Christian
2009-01-01
We study connections between topological dynamical systems and associated algebras of crossed product type. We derive equivalences between structural properties of a crossed product and dynamical properties of the associated system and furthermore derive qualitative results concerning the crossed
Setterbo, J J; Fyhrie, P B; Hubbard, M; Upadhyaya, S K; Stover, S M
2013-01-01
Racetrack surface is a risk factor for Thoroughbred racehorse injury and death that can be engineered and managed. To investigate the relationship between surface and injury, the mechanical behaviour of dirt and synthetic track surfaces must be quantified. To compare dynamic properties of a dirt and a synthetic surface in situ using a track-testing device designed to simulate equine hoof impact; and to determine the effects of impact velocity, impact angle and repeated impact on dynamic surface behaviour. A track-testing device measured force and displacement during impact into a dirt and a synthetic surface at 3 impact velocities (1.91, 2.30, 2.63 m/s), 2 impact angles (0°, 20° from vertical), and 2 consecutive impacts (initial, repeat). Surfaces were measured at 3 locations/day for 3 days. The effects of surface type, impact velocity, impact angle and impact number on dynamic surface properties were assessed using analysis of variance. Synthetic surface maximum forces, load rates and stiffnesses were 37-67% of dirt surface values. Surfaces were less stiff with lower impact velocities, angled impacts and initial impacts. The magnitude of differences between dirt and synthetic surfaces increased for repeat impacts and higher impact velocities. The synthetic surface was generally softer than the dirt surface. Greatly increased hardness for repeat impacts corroborates the importance of maintenance. Results at different impact velocities suggest that surface differences will persist at higher impact velocities. For both surfaces it is clearly important to prevent horse exposure to precompacted surfaces, particularly during high-speed training when the surface has already been trampled. These data should be useful in coordinating racetrack surface management with racehorse training to prevent injuries. © 2012 EVJ Ltd.
International Nuclear Information System (INIS)
Fankhanel, J.; Daum, B.; Kempe, A.; Rolfes, R.; Silbernagl, D.; Khorasani, M.Gh.Z.; Sturm, H.; Sturm, H.
2016-01-01
Boehmite nanoparticles show great potential in improving mechanical properties of fiber reinforced polymers. In order to predict the properties of nanocomposites, knowledge about the material parameters of the constituent phases, including the boehmite particles, is crucial. In this study, the mechanical behavior of boehmite is investigated using Atomic Force Microscopy (AFM) experiments and Molecular Dynamic Finite Element Method (MDFEM) simulations. Young’s modulus of the perfect crystalline boehmite nanoparticles is derived from numerical AFM simulations. Results of AFM experiments on boehmite nanoparticles deviate significantly. Possible causes are identified by experiments on complementary types of boehmite, that is, geological and hydrothermally synthesized samples, and further simulations of imperfect crystals and combined boehmite/epoxy models. Under certain circumstances, the mechanical behavior of boehmite was found to be dominated by inelastic effects that are discussed in detail in the present work. The studies are substantiated with accompanying X-ray diffraction and Raman experiments.
Energy Technology Data Exchange (ETDEWEB)
Ansari, R.; Ajori, S. [Department of Mechanical Engineering, University of Guilan, P.O. Box 3756, Rasht (Iran, Islamic Republic of); Rouhi, S., E-mail: s_rouhi@iaul.ac.ir [Young Researchers and Elite Club, Langroud Branch, Islamic Azad University, Langroud, Guilan (Iran, Islamic Republic of)
2016-01-15
Synthesizing polyphenylene polymer, a two-dimensional hydrocarbon known as porous graphene, has led to the initiation of a new age in nanoscience. In this investigation, molecular dynamics (MD) simulations are carried out to study the mechanical properties of porous graphene such as Young's modulus, Poisson's ratio, bulk modulus and ultimate strength and strain. The fracture initiation and propagation pattern of porous graphene are also considered in this study. The results show that Young's and bulk moduli of porous graphene are lower than those of graphene, graphene and graphyne. Unlikely, it is also observed that its Poisson's ratio is considerably more than that of graphene, graphene and graphyne. Furthermore, it is found out that Young's and bulk moduli as well as fracture strain and ultimate stress are extremely size-dependent and also the porous graphene can be considered as an isotropic material.
González Seligra, Paula; Medina Jaramillo, Carolina; Famá, Lucía; Goyanes, Silvia
2016-06-01
Interest in biodegradable edible films as packaging or coating has increased because their beneficial effects on foods. In particular, food products are highly dependents on thermal stability, integrity and transition process temperatures of the packaging. The present work describes a complete data of the thermal degradation and dynamic mechanical properties of starch-glycerol based films with citric acid (CA) as crosslinking agent described in the article titled: "Biodegradable and non-retrogradable eco-films based on starch-glycerol with citric acid as crosslinking agent" González Seligra et al. (2016) [1]. Data describes thermogravimetric and dynamical mechanical experiences and provides the figures of weight loss and loss tangent of the films as a function of the temperature.
Kagdada, Hardik L.; Jha, Prafulla K.; Śpiewak, Piotr; Kurzydłowski, Krzysztof J.
2018-04-01
The stability of GeTe in rhombohedral (R 3 m ), face centred cubic (F m 3 m ), and simple cubic (P m 3 m ) phases has been studied using density functional perturbation theory. The rhombohedral phase of GeTe is dynamically stable at 0 GPa, while F m 3 m and P m 3 m phases are stable at 3.1 and 33 GPa, respectively. The pressure-dependent phonon modes are observed in F m 3 m and P m 3 m phases at Γ and M points, respectively. The electronic and the thermoelectric properties have been investigated for the stable phases of GeTe. The electronic band gap for rhombohedral and F m 3 m phases of GeTe has been observed as 0.66 and 0.17 eV, respectively, while the P m 3 m phase shows metallic behavior. We have used the Boltzmann transport equation under a rigid band approximation and constant relaxation time approximation as implemented in boltztrap code for the calculation of thermoelectric properties of GeTe. The metallic behavior of P m 3 m phase gives a very low value of Seebeck coefficient compared to the other two phases as a function of temperature and the chemical potential μ. It is observed that the rhombohedral phase of GeTe exhibits higher thermoelectric performance. Due to the metallic nature of P m 3 m phase, negligible thermoelectric performance is observed compared to R 3 m and F m 3 m -GeTe. The calculated lattice thermal conductivities are low for F m 3 m -GeTe and high for R 3 m -GeTe. At the relatively higher temperature of 1350 K, the figure of merit ZT is found to be 0.7 for rhombohedral GeTe. The elastic constants satisfy the Born stability criteria for all three phases. The rhombohedral and F m 3 m phases exhibits brittleness and the P m 3 m phase shows ductile nature.
Directory of Open Access Journals (Sweden)
Wei Zhang
2016-07-01
Full Text Available For a further understanding of the phase transitions mechanism in type-I silicon clathrates K8Si46, ab initio self-consistent electronic calculations combined with linear-response method have been performed to investigate the vibrational properties of alkali metal K atoms encapsulated type-I silicon-clathrate under pressure within the framework of density functional perturbation theory. Our lattice dynamics simulation results showed that the pressure induced phase transition of K8Si46 was believed to be driven by the phonon instability of the calthrate lattice. Analysis of the evolution of the partial phonon density of state with pressure, a legible dynamic picture for both guest K atoms and host lattice, was given. In addition, based on phonon calculations and combined with quasi-harmonic approximation, the specific heat of K8Si46 was derived, which agreed very well with experimental results. Also, other important thermal properties including the thermal expansion coefficients and Grüneisen parameters of K8Si46 under different temperature and pressure were also predicted.
Energy Technology Data Exchange (ETDEWEB)
Arsenijević, D., E-mail: dejan@sol.physik.tu-berlin.de; Schliwa, A.; Schmeckebier, H.; Stubenrauch, M.; Spiegelberg, M.; Bimberg, D. [Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Mikhelashvili, V. [Department of Electrical Engineering and The Russell Berrie Nanotechnology Institute, Technion, Haifa 32000 (Israel); Eisenstein, G. [Institut für Festkörperphysik, Technische Universität Berlin, Hardenbergstr. 36, 10623 Berlin (Germany); Department of Electrical Engineering and The Russell Berrie Nanotechnology Institute, Technion, Haifa 32000 (Israel)
2014-05-05
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.
Logical entropy of quantum dynamical systems
Directory of Open Access Journals (Sweden)
Ebrahimzadeh Abolfazl
2016-01-01
Full Text Available This paper introduces the concepts of logical entropy and conditional logical entropy of hnite partitions on a quantum logic. Some of their ergodic properties are presented. Also logical entropy of a quantum dynamical system is dehned and ergodic properties of dynamical systems on a quantum logic are investigated. Finally, the version of Kolmogorov-Sinai theorem is proved.
International Nuclear Information System (INIS)
Bennet, J.; Tholkappiyan, R.; Vishista, K.; Jaya, N. Victor; Hamed, Fathalla
2016-01-01
Highlights: • Spinel type ferrite compounds AFe_2O_4 (A = Co, Mg and Mn) have been successfully prepared by self-propagating combustion method using glycine as fuel. • To investigate and confirms the presence of phases in the synthesized ferrite nanoparticles by XRD and FTIR analysis. • The formation of mixed oxidation state of cobalt (Co"2"+ and Co"3"+), iron (Fe"2"+ and Fe"3"+) and manganese (Mn"2"+ and Mn"3"+) ions were studied and confirmed from XPS analysis. • The magnetic properties of the synthesized ferrites were studied by VSM measurement. - Abstract: Spinel type nano-sized ferrite compounds AFe_2O_4 (A = Co, Mg and Mn) have been successfully prepared by self-propagating combustion method using glycine as fuel at 400 °C under air atmosphere for 4 h. The crystal structure, chemical composition, morphology and magnetic properties of the synthesized samples were characterized by X−ray diffraction, Fourier transform infrared spectroscopy, X−ray photoelectron spectroscopy, Energy dispersive X−ray, Scanning and Transmission electron microscopy and vibrating sample magnetometer. The chemical reaction and role of fuel on the nanoparticles formation were discussed. The XRD pattern of the synthesized samples shows the formation of pure phase with average crystallite size of 97, 57 and 98 nm from Scherrer formula and 86, 54 and 87 nm from Williamson and Hall (W–H) formula respectively. FTIR absorption spectra revealed that the presence of strong absorption peaks near 400–600 cm"−"1 corresponds to tetrahedral and octahedral complex of spinel ferrites. The relative concentrations of electronic states of elements such as cobalt (Co"2"+ and Co"3"+), iron (Fe"2"+ and Fe"3"+) and manganese (Mn"2"+ and Mn"3"+) oxidation states were studied from XPS and it is found that 55% of Fe ions are in Fe"2"+ state and the remaining is in Fe"3"+ state and thus the cationic distribution of Fe ions occurred in both tetrahedral and octahedral sites. SEM analysis
Directory of Open Access Journals (Sweden)
Hui Chen
2018-01-01
Full Text Available The tensile behaviors of corroded steel bars are important in the capacity evaluation of corroded reinforced concrete structures. The present paper studies the mechanical behavior of the corroded high strength reinforcing steel bars under static and dynamic loading. High strength reinforcing steel bars were corroded by using accelerated corrosion methods and the tensile tests were carried out under different strain rates. The results showed that the mechanical properties of corroded high strength steel bars were strain rate dependent, and the strain rate effect decreased with the increase of corrosion degree. The decreased nominal yield and ultimate strengths were mainly caused by the reduction of cross-sectional areas, and the decreased ultimate deformation and the shortened yield plateau resulted from the intensified stress concentration at the nonuniform reduction. Based on the test results, reduction factors were proposed to relate the tensile behaviors with the corrosion degree and strain rate for corroded bars. A modified Johnson-Cook strength model of corroded high strength steel bars under dynamic loading was proposed by taking into account the influence of corrosion degree. Comparison between the model and test results showed that proposed model properly describes the dynamic response of the corroded high strength rebars.
Energy Technology Data Exchange (ETDEWEB)
Oliveira, Diego F.M., E-mail: diegofregolente@gmail.com [Institute for Multiscale Simulations, Friedrich-Alexander Universität, D-91052, Erlangen (Germany); Leonel, Edson D., E-mail: edleonel@rc.unesp.br [Departamento de Estatística, Matemática Aplicada e Computação, UNESP, Univ. Estadual Paulista, Av. 24A, 1515, Bela Vista, 13506-900, Rio Claro, SP (Brazil); Departamento de Física, UNESP, Univ. Estadual Paulista, Av. 24A, 1515, 13506-900, Rio Claro, SP (Brazil)
2012-11-01
We study some dynamical properties for the problem of a charged particle in an electric field considering both the low velocity and relativistic cases. The dynamics for both approaches is described in terms of a two-dimensional and nonlinear mapping. The structure of the phase spaces is mixed and we introduce a hole in the chaotic sea to let the particles to escape. By changing the size of the hole we show that the survival probability decays exponentially for both cases. Additionally, we show for the relativistic dynamics, that the introduction of dissipation changes the mixed phase space and attractors appear. We study the parameter space by using the Lyapunov exponent and the average energy over the orbit and show that the system has a very rich structure with infinite family of self-similar shrimp shaped embedded in a chaotic region.
Ghasaban, S; Atai, M; Imani, M; Zandi, M; Shokrgozar, M-A
2011-11-01
The study investigates the photo-polymerization shrinkage behavior, dynamic mechanical properties, and biocompatibility of cyanoacrylate bioadhesives containing POSS nanostructures and TMPTMA as crosslinking agents. Adhesives containing 2-octyl cyanoacrylate (2-OCA) and different percentages of POSS nanostructures and TMPTMA as crosslinking agents were prepared. The 1-phenyl-1, 2-propanedione (PPD) was incorporated as photo-initiator into the adhesive in 1.5, 3, and 4 wt %. The shrinkage strain of the specimens was measured using bonded-disk technique. Shrinkage strain, shrinkage strain rate, maximum and time at maximum shrinkage strain rate were measured and compared. Mechanical properties of the adhesives were also studied using dynamic mechanical thermal analysis (DMTA). Biocompatibility of the adhesives was examined by MTT method. The results showed that shrinkage strain increased with increasing the initiator concentration up to 3 wt % in POSS-containing and 1.5 wt % in TMPTMA-containing specimens and plateaued out at higher concentrations. By increasing the crosslinking agent, shrinkage strain, and shrinkage strain rate increased and the time at maximum shrinkage strain rate decreased. The study indicates that the incorporation of crosslinking agents into the cyanoacrylate adhesives resulted in improved mechanical properties. Preliminary MTT studies also revealed better biocompatibility profile for the adhesives containing crosslinking agents comparing to the neat specimens. Copyright © 2011 Wiley Periodicals, Inc.
Thixotropic Properties of Latvian Illite Containing Clays
Lakevičs, Vitālijs; Stepanova, Valentīna; Niedra, Santa; Dušenkova, Inga; Ruplis, Augusts
2015-01-01
Thixotropic properties of Latvian Devonian and Quaternary clays were studied. Dynamic viscosity of the water clay suspensions were measured with a rotating viscometer. Influence of concentration, pH and modifiers on the thixotropic clay properties was analyzed. It was found that Latvian clays have thixotropic properties. Stability of clay suspensions is described with the thixotropy hysteresis loop. Increasing the speed of the viscometer rotation, dynamic viscosity of the clay suspension decr...
International Nuclear Information System (INIS)
Burbery, N.J.; Das, R.; Ferguson, W.G.
2016-01-01
The thermo-kinetic characteristics that dictate the activation of atomistic crystal defects significantly influence the mechanical properties of crystalline materials. Grain boundaries (GBs) primarily influence the plastic deformation of FCC metals through their interaction with mobile dislocation defects. The activation thresholds and atomic mechanisms that dictate the thermo-kinetic properties of grain boundaries have been difficult to study due to complex and highly variable GB structure. This paper presents a new approach for modelling GBs which is based on a systematic structural analysis of metastable and stable GBs. GB structural transformation accommodates defect interactions at the interface. The activation energy for such structural transformations was evaluated with nudged elastic band analysis of bi-crystals with several metastable 0 K grain boundary structures in pure FCC Aluminium (Al). The resultant activation energy was used to evaluate the thermal stability of the metastable grain boundary structures, with predictions of transition time based on transition state theory. The predictions are in very good agreement with the minimum time for irreversible structure transformation at 300 K obtained with molecular dynamics simulations. Analytical methods were used to evaluate the activation volume, which in turn was used to predict and explain the influence of stress and strain rate on the thermal and mechanical properties. Results of molecular dynamics simulations show that the GB structure is more closely related to the elastic strength at 0 K than the GB energy. Furthermore, the thermal instability of the GB structure directly influences the relationship between bi-crystal strength, temperature and strain rate. Hence, theoretically consistent models are established on the basis of activation criteria, and used to make predictions of temperature-dependent yield stress at a low strain rate, in agreement with experimental results.
Molecular dynamics simulation of nanotribology properties of CuZr metallic glasses
Energy Technology Data Exchange (ETDEWEB)
Wu, Cheng-Da [Chung Yuan Christian University, Department of Mechanical Engineering, Taoyuan City (China)
2016-04-15
The effects of scratch depth, scratch speed, and alloy composition on the mechanical deformation and nanotribology properties of CuZr metallic glasses are studied using molecular dynamics simulations based on the second-moment approximation of the many-body tight-binding potential. These effects are investigated in terms of atomic trajectories, slip vectors, friction force, normal force, and friction coefficient. The simulation results show that a few shear transformation zones independently develop at the contact area between the probe tip and the film. Pileup occurs in the nanoscratch process but not during nanoindentation at a depth of 2.4 nm. There are two areas on the surface where the atoms have high slip vector values during nanoscratching. These areas form due to the removal of atoms that piled up around the probe tip and those behind the probe tip, respectively. Both the friction force and the normal force increase with increasing scratch depth and scratch speed. Friction coefficients decrease with increasing scratch depth, scratch speed, and Zr content in films. (orig.)
Dynamical fermions in lattice quantum chromodynamics
Energy Technology Data Exchange (ETDEWEB)
Szabo, Kalman
2007-07-01
The thesis presentS results in Quantum Chromo Dynamics (QCD) with dynamical lattice fermions. The topological susceptibilty in QCD is determined, the calculations are carried out with dynamical overlap fermions. The most important properties of the quark-gluon plasma phase of QCD are studied, for which dynamical staggered fermions are used. (orig.)
Dynamical fermions in lattice quantum chromodynamics
International Nuclear Information System (INIS)
Szabo, Kalman
2007-01-01
The thesis presentS results in Quantum Chromo Dynamics (QCD) with dynamical lattice fermions. The topological susceptibilty in QCD is determined, the calculations are carried out with dynamical overlap fermions. The most important properties of the quark-gluon plasma phase of QCD are studied, for which dynamical staggered fermions are used. (orig.)
Savin, Alexander V.; Kosevich, Yuriy A.; Cantarero, Andres
2012-08-01
We present a detailed description of semiquantum molecular dynamics simulation of stochastic dynamics of a system of interacting particles. Within this approach, the dynamics of the system is described with the use of classical Newtonian equations of motion in which the effects of phonon quantum statistics are introduced through random Langevin-like forces with a specific power spectral density (the color noise). The color noise describes the interaction of the molecular system with the thermostat. We apply this technique to the simulation of thermal properties and heat transport in different low-dimensional nanostructures. We describe the determination of temperature in quantum lattice systems, to which the equipartition limit is not applied. We show that one can determine the temperature of such a system from the measured power spectrum and temperature- and relaxation-rate-independent density of vibrational (phonon) states. We simulate the specific heat and heat transport in carbon nanotubes, as well as the heat transport in molecular nanoribbons with perfect (atomically smooth) and rough (porous) edges, and in nanoribbons with strongly anharmonic periodic interatomic potentials. We show that the effects of quantum statistics of phonons are essential for the carbon nanotube in the whole temperature range T<500K, in which the values of the specific heat and thermal conductivity of the nanotube are considerably less than that obtained within the description based on classical statistics of phonons. This conclusion is also applicable to other carbon-based materials and systems with high Debye temperature like graphene, graphene nanoribbons, fullerene, diamond, diamond nanowires, etc. We show that the existence of rough edges and quantum statistics of phonons change drastically the low-temperature thermal conductivity of the nanoribbon in comparison with that of the nanoribbon with perfect edges and classical phonon dynamics and statistics. The semiquantum molecular
Directory of Open Access Journals (Sweden)
Eric A Yen
2014-05-01
Full Text Available Protein complexes are not static, but rather highly dynamic with subunits that undergo 1-dimensional diffusion with respect to each other. Interactions within protein complexes are modulated through regulatory inputs that alter interactions and introduce new components and deplete existing components through exchange. While it is clear that the structure and function of any given protein complex is coupled to its dynamical properties, it remains a challenge to predict the possible conformations that complexes can adopt. Protein-fragment Complementation Assays detect physical interactions between protein pairs constrained to ≤8 nm from each other in living cells. This method has been used to build networks composed of 1000s of pair-wise interactions. Significantly, these networks contain a wealth of dynamic information, as the assay is fully reversible and the proteins are expressed in their natural context. In this study, we describe a method that extracts this valuable information in the form of predicted conformations, allowing the user to explore the conformational landscape, to search for structures that correlate with an activity state, and estimate the abundance of conformations in the living cell. The generator is based on a Markov Chain Monte Carlo simulation that uses the interaction dataset as input and is constrained by the physical resolution of the assay. We applied this method to an 18-member protein complex composed of the seven core proteins of the budding yeast Arp2/3 complex and 11 associated regulators and effector proteins. We generated 20,480 output structures and identified conformational states using principle component analysis. We interrogated the conformation landscape and found evidence of symmetry breaking, a mixture of likely active and inactive conformational states and dynamic exchange of the core protein Arc15 between core and regulatory components. Our method provides a novel tool for prediction and
Directory of Open Access Journals (Sweden)
Bhardwaj Anup
2007-01-01
Full Text Available The aim of this paper is to analyze the positional accuracy, kinetic properties of the dynamic multileaf collimator (MLC and dosimetric evaluation of fractional dose delivery for the intensity modulated radiotherapy (IMRT for step and shoot and sliding window (dynamic techniques of Varian multileaf collimator millennium 80. Various quality assurance tests such as accuracy in leaf positioning and speed, stability of dynamic MLC output, inter and intra leaf transmission, dosimetric leaf separation and multiple carriage field verification were performed. Evaluation of standard field patterns as pyramid, peaks, wedge, chair, garden fence test, picket fence test and sweeping gap output was done. Patient dose quality assurance procedure consists of an absolute dose measurement for all fields at 5 cm depth on solid water phantom using 0.6cc water proof ion chamber and relative dose verification using Kodak EDR-2 films for all treatment fields along transverse and coronal direction using IMRT phantom. The relative dose verification was performed using Omni Pro IMRT film verification software. The tests performed showed acceptable results for commissioning the millennium 80 MLC and Clinac DHX for dynamic and step and shoot IMRT treatments.
Lee, Jongman; Guarino, Vincenzo; Gloria, Antonio; Ambrosio, Luigi; Tae, Giyoong; Kim, Young Ha; Jung, Youngmee; Kim, Sang-Heon; Kim, Soo Hyun
2010-01-01
The tissue engineering of tendon was studied using highly elastic poly(L-lactide-co-epsilon-caprolactone) (PLCL) scaffolds and focusing on the effect of dynamic tensile stimulation. Tenocytes from rabbit Achilles tendon were seeded (1.0 x 10(6) cells/scaffold) onto porous PLCL scaffolds and cultured for periods of 2 weeks and 4 weeks. This was performed in a static system and also in a bioreactor equipped with tensile modulation which mimicked the environmental surroundings of tendons with respect to tensile extension. The degradation of the polymeric scaffolds during the culture was relatively slow. However, there was an indication that cells accelerated the degradation of PLCL scaffolds. The scaffold/cell adducts from the static culture exhibited inferior strength (at 2 weeks 350 kPa, 4 weeks 300 kPa) compared to the control without cells (at 2 weeks 460 kPa, 4 weeks 340 kPa), indicating that the cells contributed to the enhanced degradation. On the contrary, the corresponding values of the adducts from the dynamic culture (at 2 weeks 430 kPa, 4 weeks 370 kPa) were similar to, or higher than, those from the control. This could be explained by the increased quantity of cells and neo-tissues in the case of dynamic culture compensating for the loss in tensile strength. Compared with static and dynamic culture conditions, mechanical stimulation played a crucial role in the regeneration of tendon tissue. In the case of the dynamic culture system, cell proliferation was enhanced and secretion of collagen type I was increased, as evidenced by DNA assay and histological and immunofluorescence analysis. Thus, tendon regeneration, indicated by improved mechanical and biological properties, was demonstrated, confirming the effect of mechanical stimulation. It could be concluded that the dynamic tensile stimulation appeared to be an essential factor in tendon/ligament tissue engineering, and that elastic PLCL co-polymers could be very beneficial in this process.
Rida, A.; Makke, A.; Rouhaud, E.; Micoulaut, M.
2017-10-01
We use molecular dynamics simulations to study the mechanical properties of a columnar nanocrystalline copper with a mean grain size between 8.91 nm and 24 nm. The used samples were generated by using a melting cooling method. These samples were submitted to uniaxial tensile test. The results reveal the presence of a critical mean grain size between 16 and 20 nm, where there is an inversion in the conventional Hall-Petch tendency. This inversion is illustrated by the increase of flow stress with the increase of the mean grain size. This transition is caused by shifting of the deformation mechanism from dislocations to a combination of grain boundaries sliding and dislocations. Moreover, the effect of temperature on the mechanical properties of nanocrystalline copper has been investigated. The results show a decrease of the flow stress and Young's modulus when the temperature increases.
Dynamic stiffness of suction caissons
DEFF Research Database (Denmark)
Ibsen, Lars Bo; Liingaard, Morten; Andersen, Lars
The purpose of this report is to evaluate the dynamic soil-structure interaction of suction caissons for offshore wind turbines. The investigation is limited to a determination of the vertical dynamic stiffness of suction caissons. The soil surrounding the foundation is homogenous with linear...... viscoelastic properties. The dynamic stiffness of the suction caisson is expressed by dimensionless frequency-dependent dynamic stiffness coefficients corresponding to the vertical degree of freedom. The dynamic stiffness coefficients for the foundations are evaluated by means of a dynamic three...
International Nuclear Information System (INIS)
Kunz, W.; Turq, P.
1990-01-01
The study of electrolyte solutions by small angle neutron scattering (static) of quasi-elastic neutron scattering (dynamics) gives new perspectives to the primitive model of electrolytes, for both static and dynamic properties of those systems. Whereas all properties can be interpreted by brownian dynamics, integral equations cannot be used at the present time to get transport coefficients in all cases. As regards the choice of the potentials at the McMillan Mayer level, specific Gurney terms for solvation are not needed for tetraalkylammonium salts. (orig.)
International Nuclear Information System (INIS)
Davoodi, J.; Ahmadi, M.; Rafii-Tabar, H.
2010-01-01
Molecular dynamics (MD) simulations have been performed to investigate the thermodynamic and mechanical properties of Cu-x% Pd (at%) random alloy, as well as those of the Cu 3 Pd and CuPd 3 ordered alloys, in the temperature range from 200 K up to the melting point. The quantum Sutton-Chen (Q-SC) many-body interatomic potentials have been used to describe the energetics of the Cu and Pd pure metals, and a standard mixing rule has been employed to obtain the potential parameters for the mixed (alloy) states. We have computed the variation of the melting temperature with the concentration of Pd. Furthermore, the variation of the cohesive energy, the order parameter, the thermal expansion coefficient, the density, the isobaric heat capacity, the bulk modulus, and the elastic stiffness constants were also calculated at different temperatures and concentrations for these materials. The computed variations of the thermodynamic and mechanical properties with temperature are fitted to a polynomial function. Our computed results show good agreement with other computational simulations, as well as with the experimental results where they have been available.
Directory of Open Access Journals (Sweden)
Imam Wahyudi
2013-04-01
Full Text Available Firm’s strategic orientation involves synchronizing environmental dynamics, corporate strategy and capital structure in order to achieve firm performance targets. The co-alignment model used successfully in the hospitality industry might be used in a wider context as a framework in explain- ing these relationships simultaneously. Using the data of public firms in Indonesia during the pe- riod of 1996-2010, we found that co-alignment model can be implemented in property and real estate industry as well as in hospitality industry.
Dynamic Properties of the Painter Street Overpass at Different Levels of Vibration
DEFF Research Database (Denmark)
Ventura, C. E.; Brincker, Rune; Andersen, P.
2005-01-01
This paper describes the results from a series of ambient vibration studies conducted on the Painter Street Overpass in Rio Dell, California. Painter Street is a two-span, skewed reinforced concrete bridge with two single piers near the middle and monolithic abutments, typical of bridge overpasses...... from analyses of selected strong motion records. The magnitude of the events investigated ranges from ML=4.4 to ML=6.9, which produced accelerations of up to 0.54g at the free field site, 1.3g at the abutments, and 0.86g on the deck. The results of this study indicate that the overall dynamic...... properties of the bridge are very sensitive to the level of ground shaking and that soil-structure interaction is very important for this type structural system. Although the superstructure exhibited a nearly elastic response, the motions at the abutments and base of piers were significantly different...
Directory of Open Access Journals (Sweden)
Xiaochao Tang
2013-03-01
Full Text Available With the movement towards the implementation of mechanistic-empirical pavement design guide (MEPDG, an accurate determination of pavement layer moduli is vital for predicting pavement critical mechanistic responses. A backcalculation procedure is commonly used to estimate the pavement layer moduli based on the non-destructive falling weight deflectometer (FWD tests. Backcalculation of flexible pavement layer properties is an inverse problem with known input and output signals based upon which unknown parameters of the pavement system are evaluated. In this study, an inverse analysis procedure that combines the finite element analysis and a population-based optimization technique, Genetic Algorithm (GA has been developed to determine the pavement layer structural properties. A lightweight deflectometer (LWD was used to infer the moduli of instrumented three-layer scaled flexible pavement models. While the common practice in backcalculating pavement layer properties still assumes a static FWD load and uses only peak values of the load and deflections, dynamic analysis was conducted to simulate the impulse LWD load. The recorded time histories of the LWD load were used as the known inputs into the pavement system while the measured time-histories of surface central deflections and subgrade deflections measured with a linear variable differential transformers (LVDT were considered as the outputs. As a result, consistent pavement layer moduli can be obtained through this inverse analysis procedure.
Limit theorems for Markov chains and stochastic properties of dynamical systems by quasi-compactness
Hervé, Loïc
2001-01-01
This book shows how techniques from the perturbation theory of operators, applied to a quasi-compact positive kernel, may be used to obtain limit theorems for Markov chains or to describe stochastic properties of dynamical systems. A general framework for this method is given and then applied to treat several specific cases. An essential element of this work is the description of the peripheral spectra of a quasi-compact Markov kernel and of its Fourier-Laplace perturbations. This is first done in the ergodic but non-mixing case. This work is extended by the second author to the non-ergodic case. The only prerequisites for this book are a knowledge of the basic techniques of probability theory and of notions of elementary functional analysis.
Rouhi, S.; Alizadeh, Y.; Ansari, R.; Aryayi, M.
2015-09-01
Molecular dynamics simulations are used to study the mechanical behavior of single-walled carbon nanotube reinforced composites. Polyethylene and polyketone are selected as the polymer matrices. The effects of nanotube atomic structure and diameter on the mechanical properties of polymer matrix nanocomposites are investigated. It is shown that although adding nanotube to the polymer matrix raises the longitudinal elastic modulus significantly, the transverse tensile and shear moduli do not experience important change. As the previous finite element models could not be used for polymer matrices with the atom types other than carbon, molecular dynamics simulations are used to propose a finite element model which can be used for any polymer matrices. It is shown that this model can predict Young’s modulus with an acceptable accuracy.
Directory of Open Access Journals (Sweden)
H.Y. Wang
2012-03-01
Full Text Available The density-functional theory (DFT and density-functional perturbation theory (DFPT are employed to study the pressure dependence of elastic and dynamical properties of zinc-blende ZnS and ZnSe. The calculated elastic constants and phonon spectra from 0 GPa to 15 GPa are compared with the available experimental data. Generally, our calculated values are overestimated with experimental data, but agree well with recent other theoretical values. The discrepancies with experimental data are due to the use of local density approximation (LDA and effect of temperature. In this work, in order to compare with experimental data, we calculated and discussed the pressure derivatives of elastic constants, the pressure dependence of dynamical effect charge, and mode Grüneisen parameter at Γ.
New aspects of magnetocaloric effect in NiMn{sub 0.89}Cr{sub 0.11}Ge
Energy Technology Data Exchange (ETDEWEB)
Jaworska-Gołąb, T., E-mail: teresa.jaworska-golab@uj.edu.pl [Institute of Physics, Jagiellonian University, Łojasiewicza 11, 30-348 Kraków (Poland); Baran, S. [Institute of Physics, Jagiellonian University, Łojasiewicza 11, 30-348 Kraków (Poland); Duraj, R. [Institute of Physics, Cracow University of Technology, Podchorążych 1, 30-084 Kraków (Poland); Marzec, M. [Institute of Physics, Jagiellonian University, Łojasiewicza 11, 30-348 Kraków (Poland); Dyakonov, V. [Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warszawa (Poland); A.A. Galkin Donetsk Physico-Technical Institute, 83-114 Donetsk (Ukraine); Sivachenko, A. [A.A. Galkin Donetsk Physico-Technical Institute, 83-114 Donetsk (Ukraine); Tyvanchuk, Yu. [Chemistry Department, Ivan Franko National University of Lviv, 79-005 Lviv (Ukraine); Szymczak, H. [Institute of Physics, Polish Academy of Sciences, al. Lotników 32/46, 02-668 Warszawa (Poland); Szytuła, A. [Institute of Physics, Jagiellonian University, Łojasiewicza 11, 30-348 Kraków (Poland)
2015-07-01
Investigations of structural and magnetic phase transitions in the NiMn{sub 0.89}Cr{sub 0.11}Ge half-Heusler alloy were carried out by DSC, XRD (80–400 K), magnetic susceptibility and magnetization (1.9–400 K, magnetic field up to 9.0 T, pressure up to 5.25 kbar) measurements. At high temperatures the sample is a single phase crystallizing in the hexagonal crystal structure (Ni{sub 2}In-type, space group P6{sub 3}/mmc) while below 260 K, down to 100 K, some amount of the hexagonal phase coexists with the orthorhombic (TiNiSi-type, space group Pnma) one. Strong magnetostructural coupling is observed. Magnetic data indicate that with increasing temperature magnetic properties of the sample change from antiferro- to ferro- and then to paramagnetic ones. The latter magnetic phase transition is associated with the crystal structure change and results in large magnetic entropy change equal to −51 J/kg K at μ{sub 0}H= 9.0 T near 260 K. Application of external pressure shifts T{sub C} towards lower temperatures. - Highlights: • # Pnma below 210 K, # P6{sub 3}/mmc above 260 K, for 210 K
International Nuclear Information System (INIS)
Riedl, S.
2009-01-01
This thesis explores the dynamics in an ultracold strongly interacting Fermi gas. Therefore we perform measurements on collective excitation modes and rotational properties of the gas. The strongly interacting gas is realized using an optically trapped Fermi gas of 6 Li atoms, where the interactions can be tuned using a broad Feshbach resonance. Our measurements allow to test the equation of state of the gas, study the transition from hydrodynamic to collisionless behavior, reveal almost ideal hydrodynamic behavior in the nonsuperfluid phase, investigate the lifetime of angular momentum, and show superfluidity through the quenching of the moment of inertia. (author)
International Nuclear Information System (INIS)
Burakovsky, Leonid; Kress, Joel D.; Collins, Lee A.
2012-01-01
Mass transport properties for LiD-U mixtures were calculated using a pressure matching mixture rule for the mixing of LiD and of U properties simulated with Orbital Free Molecular Dynamics (OFMD). The mixing rule was checked against benchmark OFMD simulations for the fully interacting three-component (Li, D, U) system. To obtain transport coefficients for LiD-U mixtures of different (LiD) x U (1-x) compositions as functions of temperature and mixture density is a tedious task. Quantum molecular dynamics (MD) simulations can be employed, as in the case LiD or U. However, due to the presence of the heavy constituent U, such simulations proceed so slowly that only a limited number of numerical data points in the (x, ρ, T) phase space can be obtained. To finesse this difficulty, transport coefficients for a mixture can be obtained using a pressure-matching mixing rule discussed. For both LiD and U, the corresponding transport coefficients were obtained earlier from quantum molecular dynamics simulations. In these simulations, the quantum behavior of the electrons was represented using an orbital free (OF) version of density functional theory, and ions were advanced in time using classical molecular dynamics. The total pressure of the system, P = nk B T/V + P e , is the sum of the ideal gas pressure of the ions plus the electron pressure. The mass self-diffusion coefficient for species α, D α , the mutual diffusion coefficient for species α and β, Dαβ, and the shear viscosity, η, are computed from the appropriate autocorrelation function. The details of similar QMD calculations on LiH are described in Ref. [1] for 0.5 eV < T < 3 eV, and in Ref. [2] for 2 eV < T < 6 eV.
On the pressure evolution of dynamic properties of supercooled liquids
Energy Technology Data Exchange (ETDEWEB)
Drozd-Rzoska, Aleksandra; Rzoska, Sylwester J [Institute of Physics, Silesian University, ulica Uniwersytecka 4, 40-007 Katowice (Poland); Roland, C Michael [Naval Research Laboratory, Chemistry Division, Code 6120, Washington, DC 20375-5342 (United States); Imre, Attila R [KFKI Atomic Energy Research Institute, 1525 Budapest, POB 49 (Hungary)
2008-06-18
A pressure counterpart of the Vogel-Fulcher-Tammann (VFT) equation for representing the evolution of dielectric relaxation times or related dynamic properties is discussed: {tau}(P) = {tau}{sub 0}{sup P}exp[D{sub P}{delta}P(P{sub 0}-{delta}P)], where {delta}P = P-P{sub SL}, P{sub 0} is the ideal glass pressure estimation, D{sub P} is the pressure fragility strength coefficient, and the prefactor {tau}{sub 0}{sup P} is related to the relaxation time at the stability limit (P{sub SL}) in the negative pressure domain. The discussion is extended to the Avramov model (AvM) relation {tau}(T,P) = {tau}{sub 0}exp[{epsilon}(T{sub g}(P)/T){sup D}], supplemented with a modified Simon-Glatzel-type equation for the pressure dependence of the glass temperature (T{sub g}(P)), enabling an insight into the negative pressure region. A recently postulated (Dyre 2006 Rev. Mod. Phys. 78 953) comparison between the VFT and the AvM-type descriptions is examined, for both the temperature and the pressure paths. Finally, we address the question 'Does fragility depend on pressure?' from the title of Paluch M et al (2001 J. Chem. Phys. 114 8048) and propose a pressure counterpart for the 'Angell plot'.
Delange, Pascal; Backes, Steffen; van Roekeghem, Ambroise; Pourovskii, Leonid; Jiang, Hong; Biermann, Silke
2018-04-01
The most intriguing properties of emergent materials are typically consequences of highly correlated quantum states of their electronic degrees of freedom. Describing those materials from first principles remains a challenge for modern condensed matter theory. Here, we review, apply and discuss novel approaches to spectral properties of correlated electron materials, assessing current day predictive capabilities of electronic structure calculations. In particular, we focus on the recent Screened Exchange Dynamical Mean-Field Theory scheme and its relation to generalized Kohn-Sham Theory. These concepts are illustrated on the transition metal pnictide BaCo2As2 and elemental zinc and cadmium.
Wang, Han; Nakamura, Haruki; Fukuda, Ikuo
2016-03-21
We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm(-1) for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.
Energy Technology Data Exchange (ETDEWEB)
Wang, Han, E-mail: wang-han@iapcm.ac.cn [CAEP Software Center for High Performance Numerical Simulation, Huayuan Road 6, 100088 Beijing, China and Zuse Institute Berlin (ZIB), Berlin (Germany); Nakamura, Haruki [Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka 565-0871 (Japan); Fukuda, Ikuo, E-mail: ifukuda@protein.osaka-u.ac.jp [Institute for Protein Research, Osaka University, 3-2 Yamadaoka, Suita, Osaka 565-0871 (Japan); RIKEN (The Institute of Physical and Chemical Research), 2-1 Hirosawa, Wako, Saitama 351-0198 (Japan)
2016-03-21
We performed extensive and strict tests for the reliability of the zero-multipole (summation) method (ZMM), which is a method for estimating the electrostatic interactions among charged particles in a classical physical system, by investigating a set of various physical quantities. This set covers a broad range of water properties, including the thermodynamic properties (pressure, excess chemical potential, constant volume/pressure heat capacity, isothermal compressibility, and thermal expansion coefficient), dielectric properties (dielectric constant and Kirkwood-G factor), dynamical properties (diffusion constant and viscosity), and the structural property (radial distribution function). We selected a bulk water system, the most important solvent, and applied the widely used TIP3P model to this test. In result, the ZMM works well for almost all cases, compared with the smooth particle mesh Ewald (SPME) method that was carefully optimized. In particular, at cut-off radius of 1.2 nm, the recommended choices of ZMM parameters for the TIP3P system are α ≤ 1 nm{sup −1} for the splitting parameter and l = 2 or l = 3 for the order of the multipole moment. We discussed the origin of the deviations of the ZMM and found that they are intimately related to the deviations of the equilibrated densities between the ZMM and SPME, while the magnitude of the density deviations is very small.
Magnetic, transport, and magnetocaloric properties of boron doped Ni-Mn-In alloys
International Nuclear Information System (INIS)
Pandey, S.; Quetz, A.; Aryal, A.; Dubenko, I.; Ali, N.; Rodionov, I. D.; Blinov, M. I.; Titov, I. S.; Prudnikov, V. N.; Granovsky, A. B.; Stadler, S.
2015-01-01
The impact of B substitution in Ni 50 Mn 35 In 15−x B x Heusler alloys on the structural, magnetic, transport, and parameters of the magnetocaloric effect (MCE) has been studied by means of room-temperature X-ray diffraction and thermomagnetic measurements (in magnetic fields (H) up to 5 T, and in the temperature interval 5–400 K). Direct adiabatic temperature change (ΔT AD ) measurements have been carried out for an applied magnetic field change of 1.8 T. The transition temperatures (T-x) phase diagram has been constructed for H = 0.005 T. The MCE parameters were found to be comparable to those observed in other MCE materials such as Ni 50 Mn 34.8 In 14.2 B and Ni 50 Mn 35 In 14 X (X=In, Al, and Ge) Heusler alloys. The maximum absolute value of ΔT AD = 2.5 K was observed at the magnetostructural transition for Ni 50 Mn 35 In 14.5 B 0.5
Sears, Nicholas C.; Harne, Ryan L.
2018-01-01
The performance, integrity, and safety of built-up structural systems are critical to their effective employment in diverse engineering applications. In conflict with these goals, harmonic or random excitations of structural panels may promote large amplitude oscillations that are particularly harmful when excitation energies are concentrated around natural frequencies. This contributes to fatigue concerns, performance degradation, and failure. While studies have considered active or passive damping treatments that adapt material characteristics and configurations for structural control, it remains to be understood how vibration properties of structural panels may be tailored via internal material transitions. Motivated to fill this knowledge gap, this research explores an idea of adapting the static and dynamic material distribution of panels through embedded microvascular channels and strategically placed voids that permit the internal movement of fluids within the panels for structural dynamic control. Finite element model and experimental investigations probe how redistributing material in the form of microscale voids influences the global vibration modes and natural frequencies of structural panels. Through parameter studies, the relationships among void shape, number, size, and location are quantified towards their contribution to the changing structural dynamics. For the panel composition and boundary conditions considered in this report, the findings reveal that transferring material between strategically placed voids may result in eigenfrequency changes as great as 10.0, 5.0, and 7.4% for the first, second, and third modes, respectively.
Directory of Open Access Journals (Sweden)
Chang-jiang Ni
2017-03-01
Full Text Available The influence of core sand properties on flow dynamics was investigated synchronously with various core sands, transparent core-box and high-speed camera. To confirm whether the core shooting process has significant turbulence, the flow pattern of sand particles in the shooting head and core box was reproduced with colored core sands. By incorporating the kinetic theory of granular flow (KTGF, kinetic-frictional constitutive correlation and turbulence model, a two-fluid model (TFM was established to study the flow dynamics of the core shooting process. Two-fluid model (TFM simulations were then performed and a areasonable agreement was achieved between the simulation and experimental results. Based on the experimental and simulation results, the effects of turbulence, sand density, sand diameter and binder ratio were analyzed in terms of filling process, sand volume fraction (αs and sand velocity (Vs.
Dynamic mechanical properties of straight titanium alloy arch wires.
Kusy, R P; Wilson, T W
1990-10-01
Eight straight-wire materials were studied: an orthodontic titanium-molybdenum (Ti-Mo) product, TMA; three orthodontic nickel-titanium (Ni-Ti) products, Nitinol, Titanal, and Orthonol; three prototype alloys, a martensitic, an austenitic, and a biphasic alloy; and a hybrid shape-memory-effect product, Biometal. Each wire was prepared with a length-to-cross-sectional area of at least 3600 cm-1. With an Autovibron Model DDV-II-C used in the tensile mode, each sample was scanned from -120 to +200 degrees C at 2 degrees C/min. From the data base, plots of the log storage modulus, log tan delta, and percent change in length vs. temperature were generated. Results showed that the dynamic mechanical properties of the alloys within this TI system are quite different. The Ti-Mo alloy, TMA, was invariant with temperature, having a modulus of 7.30 x 10(11) dyne/cm2 (10.6 x 10(6) psi). The three cold-worked alloys--Nitinol, Titanal, and Orthonol--appeared to be similar, having a modulus of 5.74 x 10(11) dyne/cm2 (8.32 x 10(6) psi). The biphasic shape-memory alloy displayed a phase transformation near ambient temperature; whereas the hybrid shape-memory product, Biometal, underwent a 3-5% change in length during its transformation between 95 and 125 degrees C. Among the Ni-Ti wires tested, several different types of alloys were represented by this intermetallic material.
Directory of Open Access Journals (Sweden)
Yah Yun Aw
2018-03-01
Full Text Available Fused deposition modelling (FDM has been widely used in medical appliances, automobile, aircraft and aerospace, household appliances, toys, and many other fields. The ease of processing, low cost and high flexibility of FDM technique are strong advantages compared to other techniques for thermoelectric polymer composite fabrication. This research work focuses on the effect of two crucial printing parameters (infill density and printing pattern on the tensile, dynamic mechanical, and thermoelectric properties of conductive acrylonitrile butadiene styrene/zinc oxide (CABS/ZnO composites fabricated by FDM technique. Results revealed significant improvement in tensile strength and Young’s modulus, with a decrease in elongation at break with infill density. Improvement in dynamic storage modulus was observed when infill density changed from 50% to 100%. However, the loss modulus and damping factor reduced gradually. The increase of thermal conductivity was relatively smaller compared to the improvement of electrical conductivity and Seebeck coefficient, therefore, the calculated figure of merit (ZT value increased with infill density. Line pattern performed better than rectilinear, especially in tensile properties and electrical conductivity. From the results obtained, FDM-fabricated CABS/ZnO showed much potential as a promising candidate for thermoelectric application.
Aw, Yah Yun; Yeoh, Cheow Keat; Idris, Muhammad Asri; Teh, Pei Leng; Hamzah, Khairul Amali; Sazali, Shulizawati Aqzna
2018-03-22
Fused deposition modelling (FDM) has been widely used in medical appliances, automobile, aircraft and aerospace, household appliances, toys, and many other fields. The ease of processing, low cost and high flexibility of FDM technique are strong advantages compared to other techniques for thermoelectric polymer composite fabrication. This research work focuses on the effect of two crucial printing parameters (infill density and printing pattern) on the tensile, dynamic mechanical, and thermoelectric properties of conductive acrylonitrile butadiene styrene/zinc oxide (CABS/ZnO composites fabricated by FDM technique. Results revealed significant improvement in tensile strength and Young's modulus, with a decrease in elongation at break with infill density. Improvement in dynamic storage modulus was observed when infill density changed from 50% to 100%. However, the loss modulus and damping factor reduced gradually. The increase of thermal conductivity was relatively smaller compared to the improvement of electrical conductivity and Seebeck coefficient, therefore, the calculated figure of merit (ZT) value increased with infill density. Line pattern performed better than rectilinear, especially in tensile properties and electrical conductivity. From the results obtained, FDM-fabricated CABS/ZnO showed much potential as a promising candidate for thermoelectric application .
Directory of Open Access Journals (Sweden)
Hui Yao
2017-01-01
Full Text Available This Molecular Dynamics (MD simulation paper presents a physical property comparison study between exfoliated graphite nanoplatelets (xGNP modified and control asphalt models, including density, glass transition temperature, viscosity and thermal conductivity. The three-component control asphalt model consists of asphaltenes, aromatics, and saturates based on previous references. The xGNP asphalt model was built by incorporating an xGNP and control asphalt model and controlling mass ratios to represent the laboratory prepared samples. The Amber Cornell Extension Force Field (ACEFF was used with assigned molecular electro-static potential (ESP charge from NWChem analysis. After optimization and ensemble relaxation, the properties of the control and xGNP modified asphalt models were computed and analyzed using the MD method. The MD simulated results have a similar trend as the test results. The property analysis showed that: (1 the density of the xGNP modified model is higher than that of the control model; (2 the glass transition temperature of the xGNP modified model is closer to the laboratory data of the Strategic Highway Research Program (SHRP asphalt binders than that of the control model; (3 the viscosities of the xGNP modified model at different temperatures are higher than those of the control model, and it coincides with the trend in the laboratory data; (4 the thermal conductivities of the xGNP modified asphalt model are higher than those of the control asphalt model at different temperatures, and it is consistent with the trend in the laboratory data.
In situ structure and dynamics of DNA origami determined through molecular dynamics simulations.
Yoo, Jejoong; Aksimentiev, Aleksei
2013-12-10
The DNA origami method permits folding of long single-stranded DNA into complex 3D structures with subnanometer precision. Transmission electron microscopy, atomic force microscopy, and recently cryo-EM tomography have been used to characterize the properties of such DNA origami objects, however their microscopic structures and dynamics have remained unknown. Here, we report the results of all-atom molecular dynamics simulations that characterized the structural and mechanical properties of DNA origami objects in unprecedented microscopic detail. When simulated in an aqueous environment, the structures of DNA origami objects depart from their idealized targets as a result of steric, electrostatic, and solvent-mediated forces. Whereas the global structural features of such relaxed conformations conform to the target designs, local deformations are abundant and vary in magnitude along the structures. In contrast to their free-solution conformation, the Holliday junctions in the DNA origami structures adopt a left-handed antiparallel conformation. We find the DNA origami structures undergo considerable temporal fluctuations on both local and global scales. Analysis of such structural fluctuations reveals the local mechanical properties of the DNA origami objects. The lattice type of the structures considerably affects global mechanical properties such as bending rigidity. Our study demonstrates the potential of all-atom molecular dynamics simulations to play a considerable role in future development of the DNA origami field by providing accurate, quantitative assessment of local and global structural and mechanical properties of DNA origami objects.
Energy Technology Data Exchange (ETDEWEB)
Ciftci, Yasemin Oe. [Gazi University Teknikokullar, Department of Physics, Faculty of Sciences, Ankara (Turkey); Evecen, Meryem; Aldirmaz, Emine [Amasya University, Department of Physics, Faculty of Arts and Sciences, Amasya (Turkey)
2017-01-15
First-principles calculations for the structural, elastic, electronic and vibrational properties of BeGeAs{sub 2} with chalcopyrite structure have been reported in the frame work of the density functional theory. The calculated ground state properties are in good agreement with the available data. By considering the electronic band structure and electronic density of states calculation, it is found that this compound is a semiconductor which confirmed the previous work. Single-crystal elastic constants and related properties such as Young's modulus, Poisson ratio, shear modulus and bulk modulus have been predicted using the stress-finite strain technique. It can be seen from the calculated elastic constants that this compound is mechanically stable in the chalcopyrite structure. Pressure dependences of elastic constants and band gap are also reported. Finally, the phonon dispersion curves and total and partial density of states were calculated and discussed. The calculated phonon frequencies BeGeAs{sub 2} are positive, indicating the dynamical stability of the studied compound. (orig.)
Directory of Open Access Journals (Sweden)
Sanjib C. Chowdhury
2017-02-01
Full Text Available Ballistic impact induces multiaxial loading on Kevlar® and polyethylene fibers used in protective armor systems. The influence of multiaxial loading on fiber failure is not well understood. Experiments show reduction in the tensile strength of these fibers after axial and transverse compression. In this paper, we use molecular dynamics (MD simulations to explain and develop a fundamental understanding of this experimental observation since the property reduction mechanism evolves from the atomistic level. An all-atom MD method is used where bonded and non-bonded atomic interactions are described through a state-of-the-art reactive force field. Monotonic tension simulations in three principal directions of the models are conducted to determine the anisotropic elastic and strength properties. Then the models are subjected to multi-axial loads—axial compression, followed by axial tension and transverse compression, followed by axial tension. MD simulation results indicate that pre-compression distorts the crystal structure, inducing preloading of the covalent bonds and resulting in lower tensile properties.
Directory of Open Access Journals (Sweden)
Su Ding
2015-05-01
Full Text Available The nanojoining process of Ag-Au hybrid nanowires at 800K was comprehensively studied by virtue of molecular dynamics (MD simulation. Three kinds of configurations including end-to-end, T-like and X-like were built in the simulation aiming to understand the nanojoining mechanism. The detailed dynamic evolution of atoms, crystal structure transformation and defects development during the nanojoining processes were performed. The results indicate that there are two stages in the nanojoining process of Ag-Au nanowires which are atom diffusion and new bonds formation. Temperature is a key parameter affecting both stages ascribed to the energy supply and the optimum temperature for Ag-Au nanojoint with diameter of 4.08 nm has been discussed. The mechanical properties of the nanojoint were examined with simulation of tensile test on the end-to-end joint. It was revealed that the nanojoint was strong enough to resist fracture at the joining area.
Dynamic secrets in communication security
Xiao, Sheng; Towsley, Donald
2013-01-01
Dynamic secrets are constantly generated and updated from messages exchanged between two communication users. When dynamic secrets are used as a complement to existing secure communication systems, a stolen key or password can be quickly and automatically reverted to its secret status without disrupting communication. 'Dynamic Secrets in Communication Security' presents unique security properties and application studies for this technology. Password theft and key theft no longer pose serious security threats when parties frequently use dynamic secrets. This book also illustrates that a dynamic
Gong, Fei; Di, Bangrang; Wei, Jianxin; Ding, Pinbo; Shuai, Da
2018-03-01
The presence of clay minerals can alter the elastic behaviour of reservoir rocks significantly as the type of clay minerals, their volume and distribution, and their orientation control the shale's intrinsic anisotropic behaviours. Clay minerals are the most abundant materials in shale, and it has been proven extremely difficult to measure the elastic properties of natural shale by means of a single variable (in this case, the type of clay minerals), due to the influences of multiple factors, including water, TOC content and complex mineral compositions. We used quartz, clay (kaolinite, illite and smectite), carbonate and kerogen extract as the primary materials to construct synthetic shale with different clay minerals. Ultrasonic experiments were conducted to investigate the anisotropy of velocity and mechanical properties in dry synthetic and natural shale as a function of confining pressure. Velocities in synthetic shale are sensitive to the type of clay minerals, possibly due to the different structures of the clay minerals. The velocities increase with confining pressure and show higher rate of velocity increase at low pressures, and P-wave velocity is usually more sensitive than S-wave velocity to confining pressure according to our results. Similarly, the dynamic Young's modulus and Poisson's ratio increase with applied pressure, and the results also reveal that E11 is always larger than E33 and ν31 is smaller than ν12. Velocity and mechanical anisotropy decrease with increasing stress, and are sensitive to stress and the type of clay minerals. However, the changes of mechanical anisotropy with applied stress are larger compared with the velocity anisotropy, indicating that mechanical properties are more sensitive to the change of rock properties.
Molecular modeling of polycarbonate materials: Glass transition and mechanical properties
Palczynski, Karol; Wilke, Andreas; Paeschke, Manfred; Dzubiella, Joachim
2017-09-01
Linking the experimentally accessible macroscopic properties of thermoplastic polymers to their microscopic static and dynamic properties is a key requirement for targeted material design. Classical molecular dynamics simulations enable us to study the structural and dynamic behavior of molecules on microscopic scales, and statistical physics provides a framework for relating these properties to the macroscopic properties. We take a first step toward creating an automated workflow for the theoretical prediction of thermoplastic material properties by developing an expeditious method for parameterizing a simple yet surprisingly powerful coarse-grained bisphenol-A polycarbonate model which goes beyond previous coarse-grained models and successfully reproduces the thermal expansion behavior, the glass transition temperature as a function of the molecular weight, and several elastic properties.
Dynamic stiffness of suction caissons - vertical vibrations
Energy Technology Data Exchange (ETDEWEB)
Ibsen, Lars Bo; Liingaard, M.; Andersen, Lars
2006-12-15
The dynamic response of offshore wind turbines are affected by the properties of the foundation and the subsoil. The purpose of this report is to evaluate the dynamic soil-structure interaction of suction caissons for offshore wind turbines. The investigation is limited to a determination of the vertical dynamic stiffness of suction caissons. The soil surrounding the foundation is homogenous with linear viscoelastic properties. The dynamic stiffness of the suction caisson is expressed by dimensionless frequency-dependent dynamic stiffness coefficients corresponding to the vertical degree of freedom. The dynamic stiffness coefficients for the foundations are evaluated by means of a dynamic three-dimensional coupled Boundary Element/Finite Element model. Comparisons are made with known analytical and numerical solutions in order to evaluate the static and dynamic behaviour of the Boundary Element/Finite Element model. The vertical frequency dependent stiffness has been determined for different combinations of the skirt length, Poisson's ratio and the ratio between soil stiffness and skirt stiffness. Finally the dynamic behaviour at high frequencies is investigated. (au)
Chin, Alexander W.; Herrera, Claudia Y.; Spivey, Natalie D.; Fladung, William A.; Cloutier, David
2015-01-01
The mass properties of an aerospace vehicle are required by multiple disciplines in the analysis and prediction of flight behavior. Pendulum oscillation methods have been developed and employed for almost a century as a means to measure mass properties. However, these oscillation methods are costly, time consuming, and risky. The NASA Armstrong Flight Research Center has been investigating the Dynamic Inertia Measurement, or DIM method as a possible alternative to oscillation methods. The DIM method uses ground test techniques that are already applied to aerospace vehicles when conducting modal surveys. Ground vibration tests would require minimal additional instrumentation and time to apply the DIM method. The DIM method has been validated on smaller test articles, but has not yet been fully proven on large aerospace vehicles.
An introduction to the mathematical theory of dynamic materials
Lurie, Konstantin A
2017-01-01
Mathematical treatment to properties of dynamic materials, material substances whose properties are variable in space and time are examined in this book. This new edition emphasizes the differences between material optimization techniques in statics and dynamics. Systems with one spatial coordinate and time are used to illustrate essentials of temporal property change in this setting and prompt forthcoming extensions and technical improvements. Since the release of the first edition, a number of new results have created a more complete picture of unusual effects hidden in spatio-temporal material geometry. This renewed look has revealed a conceptually new mechanism of relaxation of material optimization problems in dynamics, which has led to additional resources for optimization previously concealed in the property layouts. Dynamic materials are studied in this book from the following perspectives: ability to appear in dissimilar implementations, universality as formations that are thermodynamically open, and...
Relating structure and dynamics in organisation models
Jonkers, C.M.; Treur, J.
2002-01-01
To understand how an organisational structure relates to dynamics is an interesting fundamental challenge in the area of social modelling. Specifications of organisational structure usually have a diagrammatic form that abstracts from more detailed dynamics. Dynamic properties of agent systems,
Relating structure and dynamics in organisation models
Jonker, C.M.; Treur, J.
2003-01-01
To understand how an organisational structure relates to dynamics is an interesting fundamental challenge in the area of social modelling. Specifications of organisational structure usually have a diagrammatic form that abstracts from more detailed dynamics. Dynamic properties of agent systems, on
International Nuclear Information System (INIS)
Goodwin, Andrew L.; Tucker, Matthew G.; Cope, Elizabeth R.; Dove, Martin T.; Keen, David A.
2006-01-01
We explore the possibility that detailed dynamical information might be extracted from powder diffraction data. Our focus is a recently reported technique that employs statistical analysis of atomistic configurations to calculate dynamical properties from neutron total scattering data. We show that it is possible to access the phonon dispersion of low-frequency modes using such an approach, without constraining the results in terms of some pre-defined dynamical model. The high-frequency regions of the phonon spectrum are found to be less well preserved in the diffraction data
Directory of Open Access Journals (Sweden)
Fabrício Bondan
2015-03-01
Full Text Available The dynamic crosslinking of polyamide 6,12 and ethylene vinyl acetate (PA6,12/EVA blends in the mixing chamber of a torque rheometer was investigated. EVA was selectively crosslinked within the PA6,12 phase through free radical reactions using dycumil peroxide. The degree of EVA crosslinking in the PA12,6/EVA materials was estimated based on the gel content (insoluble EVA fraction. The PA6,12/EVA phase morphology was investigated by scanning electron microscopy. The mechanical properties were investigated by determining the tensile strength and hardness. The half-life time ( for homolytic scission of the dcumil peroxide (DCP was ~6s, and this time is longer than the dispersion time of the DCP in the blends. The addition of DCP resulted in increased torque values due to specific crosslinking in the EVA phase. For the pure EVA and its blends with PA6,12 the stabilized torque values increased proportionally with the amount of DCP in the system, due to a higher degree of crosslinking of the elastomeric phase. The gel content of the dynamically crosslinked blends increased with the amount of DCP incorporated until 4 phr. At 1 phr the gel content value was 2.6wt.%, while at 4 phr it was 17wt.%. For the polymer blend with 8 phr of DCP a lubricating effect contributed to reducing the gel content. The dynamically crosslinked blends, regardless of the amount of DCP added, showed a reduction in the mechanical properties, which is related to the morphological features of the system due to the low mechanical fragmentation during melt processing.
Tuning the Electronic and Dynamical Properties of a Molecule by Atom Trapping Chemistry.
Pham, Van Dong; Repain, Vincent; Chacon, Cyril; Bellec, Amandine; Girard, Yann; Rousset, Sylvie; Abad, Enrique; Dappe, Yannick J; Smogunov, Alexander; Lagoute, Jérôme
2017-11-28
The ability to trap adatoms with an organic molecule on a surface has been used to obtain a range of molecular functionalities controlled by the choice of the molecular trapping site and local deprotonation. The tetraphenylporphyrin molecule used in this study contains three types of trapping sites: two carbon rings (phenyl and pyrrole) and the center of a macrocycle. Catching a gold adatom on the carbon rings leads to an electronic doping of the molecule, whereas trapping the adatom at the macrocycle center with single deprotonation leads to a molecular rotor and a second deprotonation leads to a molecular jumper. We call "atom trapping chemistry" the control of the structure, electronic, and dynamical properties of a molecule achieved by trapping metallic atoms with a molecule on a surface. In addition to the examples previously described, we show that more complex structures can be envisaged.
International Nuclear Information System (INIS)
Dabhi, Shweta D.; Gupta, Sanjay D.; Jha, Prafulla K.
2014-01-01
We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.
Energy Technology Data Exchange (ETDEWEB)
Dabhi, Shweta D. [Department of Physics, Maharaja Krishnakumarsinhji Bhavnagar University, Bhavnagar 364001 (India); Gupta, Sanjay D. [V. B. Institute of Science, Department of Physics, C. U. Shah University, Wadhwan City - 363030, Surendranagar (India); Jha, Prafulla K., E-mail: prafullaj@yahoo.com [Department of Physics, Faculty of Science, The Maharaja Sayajirao University of Baroda, Vadodara-390002 (India)
2014-05-28
We report the results of a theoretical study on the structural, electronic, mechanical, and vibrational properties of some graphene oxide models (GDO, a-GMO, z-GMO, ep-GMO and mix-GMO) at ambient pressure. The calculations are based on the ab-initio plane-wave pseudo potential density functional theory, within the generalized gradient approximations for the exchange and correlation functional. The calculated values of lattice parameters, bulk modulus, and its first order pressure derivative are in good agreement with other reports. A linear response approach to the density functional theory is used to derive the phonon frequencies. We discuss the contribution of the phonons in the dynamical stability of graphene oxides and detailed analysis of zone centre phonon modes in all the above mentioned models. Our study demonstrates a wide range of energy gap available in the considered models of graphene oxide and hence the possibility of their use in nanodevices.
Study on the physical properties of the dynamic filter: unidimensional modulation
International Nuclear Information System (INIS)
Souza, Roberto Salomon de
2005-10-01
The present work shows an characterization of the Varian linear accelerator EDW physical properties, through experimental determinations, comparing them with calculations made by CadPlan treatment planning system, under the same conditions. The following parameters were determined: EDW factor for square and rectangular fields on the central axis and off-axis, EDW factor dependency with the static collimator, percentage depth dose, EDW factor dependency with the depth on the central axis and off-axis, EDW angles and field profiles on several depths. It was verified that the EDW factor diminishes with the field size increment and with EDW nominal angle increment, and increases with energy increment. It is independent of the X collimator and dynamic collimator, except for small field sizes. It doesn't vary with depth on the central axis, but varies on the off-axis distances. A difference between EDW nominal angles and the EDW obtained experimentally was found, but it doesn't interfere in the treatment results. At the end of this work, a set of physical parameters to be determined for the commissioning, clinical implementation and quality assurance of the EDW is suggested. (author)
International Nuclear Information System (INIS)
Swift, Damian C.; Tierney, Thomas E.; Luo Shengnian; Paisley, Dennis L.; Kyrala, George A.; Hauer, Allan; Greenfield, Scott R.; Koskelo, Aaron C.; McClellan, Kenneth J.; Lorenzana, Hector E.; Kalantar, Daniel; Remington, Bruce A.; Peralta, Pedro; Loomis, Eric
2005-01-01
During the past few years, substantial progress has been made in developing experimental techniques capable of investigating the response of materials to dynamic loading on nanosecond time scales and shorter, with multiple diagnostics probing different aspects of the behavior. These relatively short time scales are scientifically interesting because plastic flow and phase changes in common materials with simple crystal structures--such as iron--may be suppressed, allowing unusual states to be induced and the dynamics of plasticity and polymorphism to be explored. Loading by laser-induced ablation can be particularly convenient: this technique has been used to impart shocks and isentropic compression waves from ∼1 to 200 GPa in a range of elements and alloys, with diagnostics including line imaging surface velocimetry, surface displacement (framed area imaging), x-ray diffraction (single crystal and polycrystal), ellipsometry, and Raman spectroscopy. A major motivation has been the study of the properties of beryllium under conditions relevant to the fuel capsule in inertial confinement fusion: magnetically driven shock and isentropic compression shots at Z were used to investigate the equation of state and shock melting characteristics, complemented by laser ablation experiments to investigate plasticity and heterogeneous response from the polycrystalline microstructure. These results will help to constrain acceptable tolerances on manufacturing, and possible loading paths, for inertial fusion ignition experiments at the National Ignition Facility. Laser-based techniques are being developed further for future material dynamics experiments, where it should be possible to obtain high quality data on strength and phase changes up to at least 1 TPa
Kuroki, Nahoko; Mori, Hirotoshi
2018-02-01
Effective fragment potential version 2 - molecular dynamics (EFP2-MD) simulations, where the EFP2 is a polarizable force field based on ab initio electronic structure calculations were applied to water-methanol binary mixture. Comparing EFP2s defined with (aug-)cc-pVXZ (X = D,T) basis sets, it was found that large sets are necessary to generate sufficiently accurate EFP2 for predicting mixture properties. It was shown that EFP2-MD could predict the excess molar volume. Since the computational cost of EFP2-MD are far less than ab initio MD, the results presented herein demonstrate that EFP2-MD is promising for predicting physicochemical properties of novel mixed solvents.
Quantum dynamical entropy revisited
International Nuclear Information System (INIS)
Hudetz, T.
1996-10-01
We define a new quantum dynamical entropy, which is a 'hybrid' of the closely related, physically oriented entropy introduced by Alicki and Fannes in 1994, and of the mathematically well-developed, single-argument entropy introduced by Connes, Narnhofer and Thirring in 1987. We show that this new quantum dynamical entropy has many properties similar to the ones of the Alicki-Fannes entropy, and also inherits some additional properties from the CNT entropy. In particular, the 'hybrid' entropy interpolates between the two different ways in which both the AF and the CNT entropy of the shift automorphism on the quantum spin chain agree with the usual quantum entropy density, resulting in even better agreement. Also, the new quantum dynamical entropy generalizes the classical dynamical entropy of Kolmogorov and Sinai in the same way as does the AF entropy. Finally, we estimate the 'hybrid' entropy both for the Powers-Price shift systems and for the noncommutative Arnold map on the irrational rotation C * -algebra, leaving some interesting open problems. (author)
International Nuclear Information System (INIS)
Chatterjee, Alok; Kalia, Rajiv K.; Nakano, Aiichiro; Omeltchenko, Andrey; Tsuruta, Kenji; Vashishta, Priya; Loong, Chun-Keung; Winterer, Markus; Klein, Sylke
2000-01-01
Structure, mechanical properties, and sintering of nanostructured SiC (n-SiC) are investigated with neutron scattering and molecular-dynamics (MD) techniques. Both MD and the experiment indicate the onset of sintering around 1500 K. During sintering, the pores shrink while maintaining their morphology: the fractal dimension is ∼2 and the surface roughness exponent is ∼0.45. Structural analyses reveal that interfacial regions in n-SiC are disordered with nearly the same number of three- and fourfold coordinated Si atoms. The elastic moduli scale with the density as ∼ρ μ , where μ=3.4±0.1. (c) 2000 American Institute of Physics
Energy Technology Data Exchange (ETDEWEB)
Davoodi, J., E-mail: jdavoodi@znu.ac.ir [Departmant of Physics, University of Zanjan, P.O. Box 45371-38111, Zanjan (Iran, Islamic Republic of); Ahmadi, M. [Departmant of Physics, University of Zanjan, P.O. Box 45371-38111, Zanjan (Iran, Islamic Republic of); Rafii-Tabar, H. [Department of Medical Physics and Biomedical Engineering and Research Center for Medical Nanotechnology and Tissue Engineering, Shahid Beheshti University of Medical Sciences, Evin, Tehran (Iran, Islamic Republic of); Computational Physical Sciences Research Laboratory, Department of Nano-Science, Institute for Research in Fundamental Sciences (IPM), P.O. Box 19395-5531, Tehran (Iran, Islamic Republic of)
2010-06-25
Molecular dynamics (MD) simulations have been performed to investigate the thermodynamic and mechanical properties of Cu-x% Pd (at%) random alloy, as well as those of the Cu{sub 3}Pd and CuPd{sub 3} ordered alloys, in the temperature range from 200 K up to the melting point. The quantum Sutton-Chen (Q-SC) many-body interatomic potentials have been used to describe the energetics of the Cu and Pd pure metals, and a standard mixing rule has been employed to obtain the potential parameters for the mixed (alloy) states. We have computed the variation of the melting temperature with the concentration of Pd. Furthermore, the variation of the cohesive energy, the order parameter, the thermal expansion coefficient, the density, the isobaric heat capacity, the bulk modulus, and the elastic stiffness constants were also calculated at different temperatures and concentrations for these materials. The computed variations of the thermodynamic and mechanical properties with temperature are fitted to a polynomial function. Our computed results show good agreement with other computational simulations, as well as with the experimental results where they have been available.
Dynamical Franz-Keldysh Effect
DEFF Research Database (Denmark)
Jauho, Antti-Pekka; Johnsen, Kristinn
1996-01-01
We introduce and analyze the properties of dynamical Franz-Keldysh effect, i.e., the change of density of states, or absorption spectra, of semiconductors under the influence of time-dependent electric fields. In the case of a harmonic time dependence, we predict the occurrence of significant fin...... structure, both below and above the zero-field band gap, which should be experimentally observable.......We introduce and analyze the properties of dynamical Franz-Keldysh effect, i.e., the change of density of states, or absorption spectra, of semiconductors under the influence of time-dependent electric fields. In the case of a harmonic time dependence, we predict the occurrence of significant fine...
International Nuclear Information System (INIS)
El-Batanouny, M.; Martini, K.M.
1986-01-01
We discuss the applicability of high-resolution-He-beam/surface scattering to the investigation of the structural and dynamic properties of soliton-like surface misfit dislocations and associated phase transitions. We present evidence, based on recent He diffraction measurements, for the existence of double-sine-Gordon soliton-like dislocations on the reconstructed Au(111) surface. 18 refs., 3 figs., 1 tab
International Nuclear Information System (INIS)
Floquet, N.; Coulomb, J.P.; Dufau, N.; Andre, G.; Kahn, R.
2004-01-01
Structural and dynamic properties of confined water have been investigated by 'in situ' neutron-scattering experiments. In the medium confinement regime (for MCM-41 host materials: 20 A≤diameter≤40 A) confined water has rather similar properties to bulk (3d) water. The major difference concerns the solidification phase transition. Strong triple-point depression ΔT 3t is observed and ΔT 3t increases when decreasing the pore diameter (213 K≤ΔT 3t ≤233 K). Such a confined water behaves as a supercooled liquid phase. The ultra-confinement (AlPO 4 -N zeolites: 8 A≤diameter≤12 A), is seen to induce the structuration of the confined water and its stability at room temperature T=300 K due to commensurability effect with the AlPO 4 -5 inner surface. No wetting phenomena are observed for both host materials, the silicic MCM-41 samples and the AlPO 4 -N zeolite family
Directory of Open Access Journals (Sweden)
Janel Chua
2018-01-01
Full Text Available In this work, molecular dynamics (MD and molecular mechanics (MM simulations are used to study well-equilibrated models of 4,4′-bis(3,4-dicyanophenoxybiphenyl (BPh–1,3-bis(3-aminophenoxybenzene (m-APB phthalonitrile (PN system with a range of crosslink densities. A cross-linking technique is introduced to build a series of systems with different crosslink densities; several key properties of this material, including thermal expansion, mechanical properties and dielectric properties are studied and compared with experimental results. It is found that the coefficient of linear thermal expansion predicted by the model is in good agreement with experimental results and indicative of the good thermal stability of the PN polymeric system. The simulation also shows that this polymer has excellent mechanical property, whose strength increases with increasing crosslink density. Lastly and most importantly, the calculated dielectric constant—which shows that this polymer is an excellent insulating material—indicates that there is an inverse relation between cross-linking density and dielectric constant. The trend gave rise to an empirical quadratic function which can be used to predict the limits of attainable dielectric constant for highly crosslinked polymer systems. The current computational work provides strong evidence that this polymer is a promising material for aerospace applications and offers guidance for experimental studies of the effect of cross-linking density on the thermal, mechanical and dielectric properties of the material.
International Nuclear Information System (INIS)
Marlowe, Ashley E.; Singh, Abhishek; Yingling, Yaroslava G.
2012-01-01
Understanding sequence dependent mechanical and structural properties of collagen fibrils is important for the development of artificial biomaterials for medical and nanotechnological applications. Moreover, point mutations are behind many collagen associated diseases, including Osteogenesis Imperfecta (OI). We conducted a combination of classical and steered atomistic molecular dynamics simulations to examine the effect of point mutations on structure and mechanical properties of short collagen fibrils which include mutations of glycine to alanine, aspartic acid, cysteine, and serine or mutations of hydroxyproline to arginine, asparagine, glutamine, and lysine. We found that all mutations disrupt structure and reduce strength of the collagen fibrils, which may affect the hierarchical packing of the fibrils. The glycine mutations were more detrimental to mechanical strength of the fibrils (WT > Ala > Ser > Cys > Asp) than that of hydroxyproline (WT > Arg > Gln > Asn > Lys). The clinical outcome for glycine mutations agrees well with the trend in reduction of fibril's tensile strength predicted by our simulations. Overall, our results suggest that the reduction in mechanical properties of collagen fibrils may be used to predict the clinical outcome of mutations. Highlights: ► All mutations disrupt structure and bonding pattern and reduce strength of the collagen fibrils. ► Gly based mutations are worst to mechanical integrity of fibrils than that of Hyp. ► Lys and Arg mutations most dramatically destabilize collagen fibril properties. ► Clinical outcome of mutations may be related to the reduced mechanical properties of fibrils.
International Nuclear Information System (INIS)
Schaefer, Mirko
2011-01-01
The main topic of this thesis is the investigation of dynamical properties of coupled Tchebycheff map networks. The results give insights into the chaotic string model and its network generalization from a dynamical point of view. As a first approach, discrete symmetry transformations of the model are studied. These transformations are formulated in a general way in order to be also applicable to similar dynamics on bipartite network structures. The dynamics is studied numerically via Lyapunov measures, spatial correlations, and ergodic properties. It is shown that the zeros of the interaction energy are distinguished only with respect to this specific observable, but not by a more general dynamical principle. The original chaotic string model is defined on a one-dimensional lattice (ring-network) as the underlying network topology. This thesis studies a modification of the model based on the introduction of tunable disorder. The effects of inhomogeneous coupling weights as well as small-world perturbations of the ring-network structure on the interaction energy are discussed. Synchronization properties of the chaotic string model and its network generalization are studied in later chapters of this thesis. The analysis is based on the master stability formalism, which relates the stability of the synchronized state to the spectral properties of the network. Apart from complete synchronization, where the dynamics at all nodes of the network coincide, also two-cluster synchronization on bipartite networks is studied. For both types of synchronization it is shown that depending on the type of coupling the synchronized dynamics can display chaotic as well as periodic or quasi-periodic behaviour. The semi-analytical calculations reveal that the respective synchronized states are often stable for a wide range of coupling values even for the ring-network, although the respective basins of attraction may inhabit only a small fraction of the phase space. To provide