DOE Office of Scientific and Technical Information (OSTI.GOV)

Parab, Niranjan D.; Roberts, Zane A.; Harr, Michael H.

Fracture of crystals and subsequent frictional heating are associated with formation of hot spots in energetic composites such as polymer bonded explosives (PBXs). Traditional high speed optical imaging methods cannot be used to study the dynamic sub-surface deformation and fracture behavior of such materials due to their opaque nature. In this study, high speed synchrotron X-ray experiments are conducted to visualize the in situ deformation and fracture mechanisms in PBXs manufactured using octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX) crystals and hydroxyl-terminated polybutadiene (HTPB) binder. A modified Kolsky bar apparatus was used to apply controlled dynamic compression on the PBX specimens, and a high speedmore » synchrotron X-ray phase contrast imaging (PCI) setup was used to record the in situ deformation and failure in the specimens. The experiments show that synchrotron X-ray PCI provides a sufficient contrast between the HMX crystals and the doped binder, even at ultrafast recording rates. Under dynamic compression, most of the cracking in the crystals was observed to be due to the tensile stress generated by the diametral compression applied from the contacts between the crystals. Tensile stress driven cracking was also observed for some of the crystals due to the transverse deformation of the binder and superior bonding between the crystal and the binder. In conclusion, the obtained results are vital to develop improved understanding and to validate the macroscopic and mesoscopic numerical models for energetic composites so that eventually hot spot formation can be predicted.« less

First results from the PROTEIN experiment on board the International Space Station

NASA Astrophysics Data System (ADS)

Decanniere, Klaas; Potthast, Lothar; Pletser, Vladimir; Maes, Dominique; Otalora, Fermin; Gavira, Jose A.; Pati, Luis David; Lautenschlager, Peter; Bosch, Robert

On March 15 2009 Space Shuttle Discovery was launched, carrying the Process Unit of the Protein Crystallization Diagnostics Facility (PCDF) to the International Space Station. It contained the PROTEIN experiment, aiming at the in-situ observation of nucleation and crystal growth behaviour of proteins. After installation in the European Drawer Rack (EDR) and connection to the PCDF Electronics Unit, experiment runs were performed continuously for 4 months. It was the first time that protein crystallization experiments could be modified on-orbit in near real-time, based on data received on ground. The data included pseudo-dark field microscope images, interferograms, and Dynamic Light Scattering data. The Process Unit with space grown crystals was returned to ground on July 31 2009. Results for the model protein glucose isomerase (Glucy) from Streptomyces rubiginosus crystallized with ammonium sulfate will be reported concerning nucleation and the growth from Protein and Impurities Depletion Zones (PDZs). In addition, results of x-ray analyses for space-grown crystals will be given.

A dynamic gain equalizer based on holographic polymer dispersed liquid crystal gratings

NASA Astrophysics Data System (ADS)

Xin, Zhaohui; Cai, Jiguang; Shen, Guotu; Yang, Baocheng; Zheng, Jihong; Gu, Lingjuan; Zhuang, Songlin

2006-12-01

The dynamic gain equalizer consisting of gratings made of holographic polymer dispersed liquid crystal is explored and the structure and principle presented. The properties of the holographic polymer dispersed liquid crystal grating are analyzed in light of the rigorous coupled-wave theory. Experimental study is also conducted in which a beam of infrared laser was incident to the grating sample and an alternating current electric field applied. The electro-optical properties of the grating and the influence of the applied field were observed. The results of the experiment agree with that of the theory quite well. The design method of the dynamic gain equalizer with the help of numerical simulation is presented too. The study shows that holographic polymer dispersed liquid crystal gratings have great potential to play a role in fiber optics communication.

Physical Vapor Transport of Mercurous Chloride Crystals: Design of a Microgravity Experiment

NASA Technical Reports Server (NTRS)

Duval, W, M. B.; Singh, N. B.; Glicksman, M. E.

1997-01-01

Flow field characteristics predicted from a computational model show that the dynamical state of the flow, for practical crystal growth conditions of mercurous chloride, can range from steady to unsteady. Evidence that the flow field can be strongly dominated by convection for ground-based conditions is provided by the prediction of asymmetric velocity profiles bv the model which show reasonable agreement with laser Doppler velocimetry experiments in both magnitude and planform. Unsteady flow is shown to be correlated with a degradation of crystal quality as quantified by light scattering pattern measurements, A microgravity experiment is designed to show that an experiment performed with parameters which yield an unsteady flow becomes steady (diffusive-advective) in a microgravity environment of 10(exp -3) g(sub 0) as predicted by the model, and hence yields crystals with optimal quality.

Atomistic polarizable force field for molecular dynamics simulations of azide anion containing ionic liquids and crystals.

NASA Astrophysics Data System (ADS)

Starovoytov, Oleg; Hooper, Justin; Borodin, Oleg; Smith, Grant

2010-03-01

Atomistic polarizable force field has been developed for a number of azide anion containing ionic liquids and crystals. Hybrid Molecular Dynamics/Monte Carlo (MD/MC) simulations were performed on methylguanazinium azide and 1-(2-butynyl)-3-methyl-imidazolium azide crystals, while 1-butyl-2,3-dimethylimidazolium azide and 1-amino-3-methyl-1,2,3-triazolium azide ionic liquids were investigated using MD simulations. Crystal cell parameters and crystal structures of 1-(2-butynyl)-3-methyl-imidazolium azide were found in good agreement with X-ray experimental data. Density and ion transport of 1-butyl-2,3-dimethylimidazolium azide predicted from MD simulations were in good agreement with experiments. Details of the ionic liquid structure and relaxation mechanism will be discussed.

A Fiber Optic Probe for Monitoring Protein Aggregation, Nucleation, and Crystallization

NASA Technical Reports Server (NTRS)

Ansari, Rafat R.; Suh, Kwang I.; Arabshahi, Alireza; Wilson, William W.; Bray, Terry L.; DeLucas, Lawrence J.

1996-01-01

Protein crystals are experimentally grown in hanging drops in microgravity experiments on-board the Space Shuttle orbiter. The technique of dynamic light scattering (DLS) can be used to monitor crystal growth process in hanging droplets (approx. 30 (L)) in microgravity experiments, but elaborate instrumentation and optical alignment problems have made in-situ applications difficult. In this paper we demonstrate that such experiments are now feasible. We apply a newly developed fiber optic probe to various earth and space (micro- gravity) bound protein crystallization system configurations to test its capability. These include conventional batch (cuvette or capillary) systems, hanging drop method in a six-pack hanging drop vapor diffusion apparatus (HDVDA), a modified HDVDA for temperature- induced nucleation and aggregation studies, and a newly envisioned dynamically controlled vapor diffusion system (DCVDS) configuration. Our compact system exploits the principles of DLS and offers a fast (within a few seconds) means of quantitatively and non-invasively monitoring the various growth stages of protein crystallization. In addition to DLS capability, the probe can also be used for performing single-angle static light scattering measurements. It utilizes extremely low levels of laser power (approx. few (W)) without a need of having any optical alignment and vibration isolation. The compact probe is also equipped with a miniaturized microscope for visualization of macroscopic protein crystals. This new optical diagnostic system opens up enormous opportunity for exploring new ways to grow good quality crystals suitable for x-ray crystallographic analysis and may help develop a concrete scientific basis for understanding the process of crystallization.

Experimental Plan for Crystal Accumulation Studies in the WTP Melter Riser

DOE Office of Scientific and Technical Information (OSTI.GOV)

Miller, D.; Fowley, M.

2015-04-28

This experimental plan defines crystal settling experiments to be in support of the U.S. Department of Energy – Office of River Protection crystal tolerant glass program. The road map for development of crystal-tolerant high level waste glasses recommends that fluid dynamic modeling be used to better understand the accumulation of crystals in the melter riser and mechanisms of removal. A full-scale version of the Hanford Waste Treatment and Immobilization Plant (WTP) melter riser constructed with transparent material will be used to provide data in support of model development. The system will also provide a platform to demonstrate mitigation or recoverymore » strategies in off-normal events where crystal accumulation impedes melter operation. Test conditions and material properties will be chosen to provide results over a variety of parameters, which can be used to guide validation experiments with the Research Scale Melter at the Pacific Northwest National Laboratory, and that will ultimately lead to the development of a process control strategy for the full scale WTP melter. The experiments described in this plan are divided into two phases. Bench scale tests will be used in Phase 1 (using the appropriate solid and fluid simulants to represent molten glass and spinel crystals) to verify the detection methods and analytical measurements prior to their use in a larger scale system. In Phase 2, a full scale, room temperature mockup of the WTP melter riser will be fabricated. The mockup will provide dynamic measurements of flow conditions, including resistance to pouring, as well as allow visual observation of crystal accumulation behavior.« less

Developments in the Implementation of Acoustic Droplet Ejection for Protein Crystallography.

PubMed

Wu, Ping; Noland, Cameron; Ultsch, Mark; Edwards, Bonnie; Harris, David; Mayer, Robert; Harris, Seth F

2016-02-01

Acoustic droplet ejection (ADE) enables crystallization experiments at the low-nanoliter scale, resulting in rapid vapor diffusion equilibration dynamics and efficient reagent usage in the empirical discovery of structure-enabling protein crystallization conditions. We extend our validation of this technology applied to the diverse physicochemical property space of aqueous crystallization reagents where dynamic fluid analysis coupled to ADE aids in accurate and precise dispensations. Addition of crystallization seed stocks, chemical additives, or small-molecule ligands effectively modulates crystallization, and we here provide examples in optimization of crystal morphology and diffraction quality by the acoustic delivery of ultra-small volumes of these cofactors. Additional applications are discussed, including set up of in situ proteolysis and alternate geometries of crystallization that leverage the small scale afforded by acoustic delivery. Finally, we describe parameters of a system of automation in which the acoustic liquid handler is integrated with a robotic arm, plate centrifuge, peeler, sealer, and stacks, which allows unattended high-throughput crystallization experimentation. © 2015 Society for Laboratory Automation and Screening.

Observing the overall rocking motion of a protein in a crystal

NASA Astrophysics Data System (ADS)

Ma, Peixiang; Xue, Yi; Coquelle, Nicolas; Haller, Jens D.; Yuwen, Tairan; Ayala, Isabel; Mikhailovskii, Oleg; Willbold, Dieter; Colletier, Jacques-Philippe; Skrynnikov, Nikolai R.; Schanda, Paul

2015-10-01

The large majority of three-dimensional structures of biological macromolecules have been determined by X-ray diffraction of crystalline samples. High-resolution structure determination crucially depends on the homogeneity of the protein crystal. Overall `rocking' motion of molecules in the crystal is expected to influence diffraction quality, and such motion may therefore affect the process of solving crystal structures. Yet, so far overall molecular motion has not directly been observed in protein crystals, and the timescale of such dynamics remains unclear. Here we use solid-state NMR, X-ray diffraction methods and μs-long molecular dynamics simulations to directly characterize the rigid-body motion of a protein in different crystal forms. For ubiquitin crystals investigated in this study we determine the range of possible correlation times of rocking motion, 0.1-100 μs. The amplitude of rocking varies from one crystal form to another and is correlated with the resolution obtainable in X-ray diffraction experiments.

Crystal nucleation and metastable bcc phase in charged colloids: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Ji, Xinqiang; Sun, Zhiwei; Ouyang, Wenze; Xu, Shenghua

2018-05-01

The dynamic process of homogenous nucleation in charged colloids is investigated by brute-force molecular dynamics simulation. To check if the liquid-solid transition will pass through metastable bcc, simulations are performed at the state points that definitely lie in the phase region of thermodynamically stable fcc. The simulation results confirm that, in all of these cases, the preordered precursors, acting as the seeds of nucleation, always have predominant bcc symmetry consistent with Ostwald's step rule and the Alexander-McTague mechanism. However, the polymorph selection is not straightforward because the crystal structures formed are not often determined by the symmetry of intermediate precursors but have different characters under different state points. The region of the state point where bcc crystal structures of large enough size are formed during crystallization is narrow, which gives a reasonable explanation as to why the metastable bcc phase in charged colloidal suspensions is rarely detected in macroscopic experiments.

All-optical image processing with nonlinear liquid crystals

NASA Astrophysics Data System (ADS)

Hong, Kuan-Lun

Liquid crystals are fascinating materials because of several advantages such as large optical birefringence, dielectric anisotropic, and easily compatible to most kinds of materials. Compared to the electro-optical properties of liquid crystals widely applied in displays and switching application, transparency through most parts of wavelengths also makes liquid crystals a better candidate for all-optical processing. The fast response time of liquid crystals resulting from multiple nonlinear effects, such as thermal and density effect can even make real-time processing realized. In addition, blue phase liquid crystals with spontaneously self-assembled three dimensional cubic structures attracted academic attention. In my dissertation, I will divide the whole contents into six parts. In Chapter 1, a brief introduction of liquid crystals is presented, including the current progress and the classification of liquid crystals. Anisotropy and laser induced director axis reorientation is presented in Chapter 2. In Chapter 3, I will solve the electrostrictive coupled equation and analyze the laser induced thermal and density effect in both static and dynamic ways. Furthermore, a dynamic simulation of laser induced density fluctuation is proposed by applying finite element method. In Chapter 4, two image processing setups are presented. One is the intensity inversion experiment in which intensity dependent phase modulation is the mechanism. The other is the wavelength conversion experiment in which I can read the invisible image with a visible probe beam. Both experiments are accompanied with simulations to realize the matching between the theories and practical experiment results. In Chapter 5, optical properties of blue phase liquid crystals will be introduced and discussed. The results of grating diffractions and thermal refractive index gradient are presented in this chapter. In addition, fiber arrays imaging and switching with BPLCs will be included in this chapter. Finally, I will give a brief summary and mention a few future researches in Chapter 6.

Performance of real time associative memory using a photorefractive crystal and liquid crystal electrooptic switches

NASA Astrophysics Data System (ADS)

Xu, Haiying; Yuan, Yang; Yu, Youlong; Xu, Kebin; Xu, Yuhuan

1990-08-01

This paper presents a real time holographic associative memory implemented with photorefractive KNSBN:Co crystal as the memory element and a liquid crystal electrooptic switch array as the reflective thresholding device. The experiment stores and recalls two images and shows that the system has real-time multiple-image storage and recall functions. An associative memory with a dynamic threshold level to decide the closest match of an incomplete input is proposed.

A pore-scale study of fracture dynamics in rock using X-ray micro-CT under ambient freeze-thaw cycling.

PubMed

De Kock, Tim; Boone, Marijn A; De Schryver, Thomas; Van Stappen, Jeroen; Derluyn, Hannelore; Masschaele, Bert; De Schutter, Geert; Cnudde, Veerle

2015-03-03

Freeze-thaw cycling stresses many environments which include porous media such as soil, rock and concrete. Climate change can expose new regions and subject others to a changing freeze-thaw frequency. Therefore, understanding and predicting the effect of freeze-thaw cycles is important in environmental science, the built environment and cultural heritage preservation. In this paper, we explore the possibilities of state-of-the-art micro-CT in studying the pore scale dynamics related to freezing and thawing. The experiments show the development of a fracture network in a porous limestone when cooling to -9.7 °C, at which an exothermal temperature peak is a proxy for ice crystallization. The dynamics of the fracture network are visualized with a time frame of 80 s. Theoretical assumptions predict that crystallization in these experiments occurs in pores of 6-20.1 nm under transient conditions. Here, the crystallization-induced stress exceeds rock strength when the local crystal fraction in the pores is 4.3%. The location of fractures is strongly related to preferential water uptake paths and rock texture, which are visually identified. Laboratory, continuous X-ray micro-CT scanning opens new perspectives for the pore-scale study of ice crystallization in porous media as well as for environmental processes related to freeze-thaw fracturing.

Shock Hugoniot of single crystal copper

NASA Astrophysics Data System (ADS)

Chau, R.; Stölken, J.; Asoka-Kumar, P.; Kumar, M.; Holmes, N. C.

2010-01-01

The shock Hugoniot of single crystal copper is reported for stresses below 66 GPa. Symmetric impact experiments were used to measure the Hugoniots of three different crystal orientations of copper, [100], [110], and [111]. The photonic doppler velocimetry (PDV) diagnostic was adapted into a very high precision time of arrival detector for these experiments. The measured Hugoniots along all three crystal directions were nearly identical to the experimental Hugoniot for polycrystalline Cu. The predicted orientation dependence of the Hugoniot from molecular dynamics calculations was not observed. At the lowest stresses, the sound speed in Cu was extracted from the PDV data. The measured sound speeds are in agreement with values calculated from the elastic constants for Cu.

Crystal Model Kits for Use in the General Chemistry Laboratory.

ERIC Educational Resources Information Center

Kildahl, Nicholas J.; And Others

1986-01-01

Dynamic crystal model kits are described. Laboratory experiments in which students use these kits to build models have been extremely successful in providing them with an understanding of the three-dimensional structures of the common cubic unit cells as well as hexagonal and cubic closest-packing of spheres. (JN)

Shape Evolution of Detached Bridgman Crystals Grown in Microgravity

NASA Technical Reports Server (NTRS)

Volz, M. P.; Mazuruk, K.

2015-01-01

A theory describing the shape evolution of detached Bridgman crystals in microgravity has been developed. A starting crystal of initial radius r0 will evolve to one of the following states: Stable detached gap; Attachment to the crucible wall; Meniscus collapse. Only crystals where alpha plus omega is great than 180 degrees will achieve stable detached growth in microgravity. Results of the crystal shape evolution theory are consistent with predictions of the dynamic stability of crystallization (Tatarchenko, Shaped Crystal Growth, Kluwer, 1993). Tests of transient crystal evolution are planned for ICESAGE, a series of Ge and GeSi crystal growth experiments planned to be conducted on the International Space Station (ISS).

Lattice Waves, Spin Waves, and Neutron Scattering

DOE R&D Accomplishments Database

Brockhouse, Bertram N.

1962-03-01

Use of neutron inelastic scattering to study the forces between atoms in solids is treated. One-phonon processes and lattice vibrations are discussed, and experiments that verified the existence of the quantum of lattice vibrations, the phonon, are reviewed. Dispersion curves, phonon frequencies and absorption, and models for dispersion calculations are discussed. Experiments on the crystal dynamics of metals are examined. Dispersion curves are presented and analyzed; theory of lattice dynamics is considered; effects of Fermi surfaces on dispersion curves; electron-phonon interactions, electronic structure influence on lattice vibrations, and phonon lifetimes are explored. The dispersion relation of spin waves in crystals and experiments in which dispersion curves for spin waves in Co-Fe alloy and magnons in magnetite were obtained and the reality of the magnon was demonstrated are discussed. (D.C.W)

Brownian Dynamics of Colloidal Particles in Lyotropic Chromonic Liquid Crystals

NASA Astrophysics Data System (ADS)

Martinez, Angel; Collings, Peter J.; Yodh, Arjun G.

We employ video microscopy to study the Brownian dynamics of colloidal particles in the nematic phase of lyotropic chromonic liquid crystals (LCLCs). These LCLCs (in this case, DSCG) are water soluble, and their nematic phases are characterized by an unusually large elastic anisotropy. Our preliminary measurements of particle mean-square displacement for polystyrene colloidal particles (~5 micron-diameter) show diffusive and sub-diffusive behaviors moving parallel and perpendicular to the nematic director, respectively. In order to understand these motions, we are developing models that incorporate the relaxation of elastic distortions of the surrounding nematic field. Further experiments to confirm these preliminary results and to determine the origin of these deviations compared to simple diffusion theory are ongoing; our results will also be compared to previous diffusion experiments in nematic liquid crystals. We gratefully acknowledge financial support through NSF DMR12-05463, MRSEC DMR11-20901, and NASA NNX08AO0G.

Studying the Impact of Modified Saccharides on the Molecular Dynamics and Crystallization Tendencies of Model API Nifedipine.

PubMed

Kaminska, E; Tarnacka, M; Wlodarczyk, P; Jurkiewicz, K; Kolodziejczyk, K; Dulski, M; Haznar-Garbacz, D; Hawelek, L; Kaminski, K; Wlodarczyk, A; Paluch, M

2015-08-03

Molecular dynamics of pure nifedipine and its solid dispersions with modified carbohydrates as well as the crystallization kinetics of active pharmaceutical ingredient (API) above and below the glass transition temperature were studied in detail by means of broadband dielectric spectroscopy (BDS), differential scanning calorimetry (DSC), and X-ray diffraction method. It was found that the activation barrier of crystallization increases in molecular dispersions composed of acetylated disaccharides, whereas it slightly decreases in those consisting of modified monocarbohydrates for the experiments carried out above the glass transition temperature. As shown by molecular dynamics simulations it can be related to the strength, character, and structure of intermolecular interactions between API and saccharides, which vary dependently on the excipient. Long-term physical stability studies showed that, in solid dispersions consisting of acetylated maltose and acetylated sucrose, the crystallization of nifedipine is dramatically slowed down, although it is still observable for a low concentration of excipients. With increasing content of modified carbohydrates, the crystallization of API becomes completely suppressed. This is most likely due to additional barriers relating to the intermolecular interactions and diffusion of nifedipine that must be overcome to trigger the crystallization process.

Dynamic Nuclear Polarization in Samarium Doped Lanthanum Magnesium Nitrate. Ph.D. Thesis - Va. Polytechnic Inst.

NASA Technical Reports Server (NTRS)

Byvik, C. E.

1971-01-01

The dynamic nuclear polarization of hydrogen nuclei by the solid effect in single crystals of samarium doped lanthanum magnesium nitrate (Sm:LMN) was studied theoretically and experimentally. The equations of evolution governing the dynamic nuclear polarization by the solid effect were derived in detail using the spin temperature theory and the complete expression for the steady state enhancement of the nuclear polarization was calculated. Experimental enhancements of the proton polarization were obtained for eight crystals at 9.2 GHz and liquid helium temperatures. The samarium concentration ranged from 0.1 percent to 1.1 percent as determined by X-ray fluorescence. A peak enhancement of 181 was measured for a 1.1 percent Sm:LMN crystal at 3.0 K. The maximum enhancements extrapolated with the theory using the experimental data for peak enhancement versus microwave power and correcting for leakage, agree with the ideal enhancement (240 in this experiment) within experimental error for three of the crystals.

Volatile dynamics in crystal-rich magma bodies, perspectives from laboratory experiments and theory

NASA Astrophysics Data System (ADS)

Faroughi, S.; Parmigiani, A.; Huber, C.

2013-12-01

The amount of volatiles and the dynamics of bubbles play a significant role on the transition between different volcanic eruption behaviors. The transport of exsolved volatiles through zoned magma chambers is complex and remains poorly constrained. Here we focus on the different transport of volatiles under two end member regimes: crystal-poor systems (bubbles form a suspension) versus crystal-rich reservoirs (multiphase porous media flow). We present a combination of multiphase flow laboratory experiments (using silicon oil and water) and a theoretical argument based on Stokes flow streamfunctions to contrast the differences between the transport of exsolved volatiles in both regimes. The first set of experiments involves the buoyant migration of water droplets in silicon oil in the absence of glass beads. We measure the non-linear hydrodynamic interaction between bubbles and its effect on slowing down the average flux of water droplets as the water volume fraction increases. Our experimental results are compared to a theoretical argument in which a streamfunction formulation is used to estimate the effect of a suspension on bubble migration. We find a good agreement between the new theory and our experimental results. The second set of experiments focuses on the transport of water (non-wetting fluid) in porous media saturated with viscous silicon oils. Contrary to suspension dynamics, in multiphase porous media, an increase in the saturation of non-wetting fluid leads to a non-linear increase in its volumetric flux. The steady-state migration of non-wetting fluid is controlled by the formation of viscous fingering instability that greatly enhances transport. We propose that the regime of energy dissipation during the migration of bubbles in heterogeneous magma reservoirs can change, leading to bubble accumulation in crystal-poor regions as fingering becomes unstable and volatiles form a disperse bubble suspension.

Enhancing the blue shift of SHG signal in GaSe:B/Ce crystal

NASA Astrophysics Data System (ADS)

Karatay, Ahmet; Yuksek, Mustafa; Ertap, Hüseyin; Elmali, Ayhan; Karabulut, Mevlut

2018-02-01

The influence of Ce3+ on the wavelength of second harmonic generation (SHG) signal in boron doped GaSe crystals have been investigated. We found that by substitution of Ce3+ with B3+, SHG signal shifted to lower wavelength. In addition, the nonlinear absorption (NA) properties and ultrafast dynamics of pure, 1 at.% B3+ and 0.5 at.% B3++ 0.5 at.% Ce3+ doped GaSe crystals have been studied by open aperture Z-scan and ultrafast pump probe spectroscopy techniques. From the open aperture Z-scan experiments we observed that all of the crystals showed nonlinear absorption (NA). However, pump-probe experiments revealed that when GaSe crystal is doped, the NA signal turns into a bleaching signal with different lifetimes depending on the type and concentration of the dopant atoms.

Microfocus diffraction from different regions of a protein crystal: structural variations and unit-cell polymorphism

DOE Office of Scientific and Technical Information (OSTI.GOV)

Thompson, Michael C.; Cascio, Duilio; Yeates, Todd O.

Real macromolecular crystals can be non-ideal in a myriad of ways. This often creates challenges for structure determination, while also offering opportunities for greater insight into the crystalline state and the dynamic behavior of macromolecules. To evaluate whether different parts of a single crystal of a dynamic protein, EutL, might be informative about crystal and protein polymorphism, a microfocus X-ray synchrotron beam was used to collect a series of 18 separate data sets from non-overlapping regions of the same crystal specimen. A principal component analysis (PCA) approach was employed to compare the structure factors and unit cells across the datamore » sets, and it was found that the 18 data sets separated into two distinct groups, with largeRvalues (in the 40% range) and significant unit-cell variations between the members of the two groups. This categorization mapped the different data-set types to distinct regions of the crystal specimen. Atomic models of EutL were then refined against two different data sets obtained by separately merging data from the two distinct groups. A comparison of the two resulting models revealed minor but discernable differences in certain segments of the protein structure, and regions of higher deviation were found to correlate with regions where larger dynamic motions were predicted to occur by normal-mode molecular-dynamics simulations. The findings emphasize that large spatially dependent variations may be present across individual macromolecular crystals. This information can be uncovered by simultaneous analysis of multiple partial data sets and can be exploited to reveal new insights about protein dynamics, while also improving the accuracy of the structure-factor data ultimately obtained in X-ray diffraction experiments.« less

Atomic Scale Medium Range Order and Relaxation Dynamics in Metallic Glass

NASA Astrophysics Data System (ADS)

Zhang, Pei

We studied the atomic scale structure of bulk metallic glass (BMG) with the combination of fluctuation electron microscopy (FEM) and hybrid reverse Monte Carlo (HRMC) simulation. Medium range order (MRO), which occupies the length scale between short range order (SRO) and long-range order, plays an important role on the properties of metallic glass, but the characterization of MRO in experiment is difficult because conventional techniques are not sensitive to the structure at MRO scale. Compared with the X-ray and neutron which can measure SRO by two-body correlation functions, FEM is an effective way to detect MRO structure through three and four-body correlation functions, providing information about the size, distribution, and internal structure of MRO combing HRMC modeling. Thickness estimation is necessary in FEM experiment and HRMC calculation, so in Chapter 3, we measured the elastic and inelastic mean free paths of metallic glass alloys based on focused ion beam prepared thin samples with measured thickness gradients. We developed a model based on the Wentzel atomic model to predict the elastic mean free path for other amorphous materials. In Chapter 4, we studied the correlation of MRO and glass forming ability ZrCuAl alloy. Results from Variable resolution fluctuation microscopy show that in Zr50Cu35Al15 the crystal-like clusters shrink but become more ordered, while icosahedral-like clusters grow. Compared with Zr50Cu45Al5, Zr50Cu35Al15 with poorer glass forming ability exhibits more stable crystal-like structure under annealing, indicating that destabilizing crystal-like structures is important to achieve better glass forming ability in this alloy. In Chapter 5, we studied the crystallization and MRO structural in deformed and quenched Ni60Nb40 metallic glass. The deformed Ni60Nb40 contains fewer icosahedral-like Voronoi clusters and more crystal-like and bcc-like Voronoi clusters. The crystal-like and bcc-like medium range order clusters may be the structural origin for its lower crystallization temperature compared with quenched alloy. Dynamics heterogeneity is proposed to be the microscopic origin of the dynamic nature of glass transition. Some experimental evidence and simulation have indicated that different regions of materials indeed relax at fast or slow rate. However, the spatial distribution of relaxation time visualized from the experiment as the direct evidence of heterogeneous dynamics is still challenging. We proposed to measure the structural dynamics of supercooled metallic glasses with electron correlation microscopy (ECM) technique at the nanometer scale. ECM was developed as a way to measure structural relaxation times of liquids with nanometer-scale spatial resolution using the coherent electron scattering equivalent of photon correlation spectroscopy. In chapter 6, we studied the experimental requirements of ECM to obtain reliable results. For example, the trajectory length must be at least 40 times the relaxation time to obtain a well-converged g2( t), and the time per frame must be less than 0.1 time the relaxation time to obtain sufficient sampling. ECM experiment was firstly realized in scanning transmission electron microscopy (STEM) mode and applied to measure the structural relaxation time of Pd based metallic glass. In order to overcome the drift problem and capture the spatial information, we developed ECM experiment in dark field (DF) mode. In Chapter 7, through DF-ECM, we visualized the spatially heterogeneous dynamics by in-situ heating Pt57.5Cu14.7Ni 5.3P22.5 nanowire into supercooled liquid state, and quantify the size of the heterogeneity by four-point correlation function. The thickness effect and temporal evolution of the heterogeneous domain were also discussed. Additionally, a fast near-surface dynamics was discovered, providing an effective mechanism for surface crystallization of liquids by homogeneous nucleation.

Coupling crystal plasticity and phase-field damage to simulate β-HMX-based polymer-bonded explosive under shock load

NASA Astrophysics Data System (ADS)

Grilli, Nicolo; Dandekar, Akshay; Koslowski, Marisol

2017-06-01

The development of high explosive materials requires constitutive models that are able to predict the influence of microstructure and loading conditions on shock sensitivity. In this work a model at the continuum-scale for the polymer-bonded explosive constituted of β-HMX particles embedded in a Sylgard matrix is developed. It includes a Murnaghan equation of state, a crystal plasticity model, based on power-law slip rate and hardening, and a phase field damage model based on crack regularization. The temperature increase due to chemical reactions is introduced by a heat source term, which is validated using results from reactive molecular dynamics simulations. An initial damage field representing pre-existing voids and cracks is used in the simulations to understand the effect of these inhomogeneities on the damage propagation and shock sensitivity. We show the predictions of the crystal plasticity model and the effect of the HMX crystal orientation on the shock initiation and on the dissipated plastic work and damage propagation. The simulation results are validated with ultra-fast dynamic transmission electron microscopy experiments and x-ray experiments carried out at Purdue University. Membership Pending.

Laboratory duplication of comb layering in the Rhum pluton. [igneous rocks with comb layered texture

NASA Technical Reports Server (NTRS)

Donaldson, C. H.

1977-01-01

A description is provided of the texture of harrisite comb layers, taking into account the results of crystallization experiments at controlled cooling rates, which have reproduced the textural change from 'cumulate' to comb-layered harrisite. Melted samples of harrisite were used in the dynamic crystallization experiments considered. The differentiation of a cooling rate run with respect to olivine grain size and shape is shown and three possible origins of hopper olivine in differentiated crystallization runs are considered. It is found that olivine nucleation occurred throughout cooling, except for the incubation period during early cooling. The elongate combed olivines in harrisite apparently grew as the magma locally supercooled to at least 30 C. It is suggested that the branching crystals in most comb layers, including comb-layered harrisite, probably grew along thermal gradients.

Modeling the Crystallization of Proteins

NASA Astrophysics Data System (ADS)

Liu, Hongjun; Kumar, Sanat; Garde, Shekhar

2007-03-01

We have used molecular dynamics and monte carlo simulations to understand the pathway to protein crystallization. We find that models which ignore the patchy nature of protein-protein interactions only crystallize inside the metastable gas-lqiuid coexistence region. In this regime they crystallize through the formation of a critical nucleus. In contrast, when patchiness is introduced we find that there is no need to be inside this metastable gas-liquid boundary. Rather, crystallization occurs through an intermediate which is composed of disordered aggregates. These are formed by patchy interactions. Further, there appears to be no need for the formation of a critical nucleus. Thus the pathways for crystallization are strongly controlled by the nature of protein-protein interactions, in good agreement with current experiments.

Dust particles interaction with plasma jet

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ticos, C. M.; Jepu, I.; Lungu, C. P.

2009-11-10

The flow of plasma and particularly the flow of ions play an important role in dusty plasmas. Here we present some instances in laboratory experiments where the ion flow is essential in establishing dust dynamics in strongly or weakly coupled dust particles. The formation of ion wake potential and its effect on the dynamics of dust crystals, or the ion drag force exerted on micron size dust grains are some of the phenomena observed in the presented experiments.

Radiating dipoles in photonic crystals

PubMed

Busch; Vats; John; Sanders

2000-09-01

The radiation dynamics of a dipole antenna embedded in a photonic crystal are modeled by an initially excited harmonic oscillator coupled to a non-Markovian bath of harmonic oscillators representing the colored electromagnetic vacuum within the crystal. Realistic coupling constants based on the natural modes of the photonic crystal, i.e., Bloch waves and their associated dispersion relation, are derived. For simple model systems, well-known results such as decay times and emission spectra are reproduced. This approach enables direct incorporation of realistic band structure computations into studies of radiative emission from atoms and molecules within photonic crystals. We therefore provide a predictive and interpretative tool for experiments in both the microwave and optical regimes.

Spatiotemporal dynamics of the spin transition in [Fe (HB(tz)3) 2] single crystals

NASA Astrophysics Data System (ADS)

Ridier, Karl; Rat, Sylvain; Shepherd, Helena J.; Salmon, Lionel; Nicolazzi, William; Molnár, Gábor; Bousseksou, Azzedine

2017-10-01

The spatiotemporal dynamics of the spin transition have been thoroughly investigated in single crystals of the mononuclear spin-crossover (SCO) complex [Fe (HB (tz )3)2] (tz = 1 ,2 ,4-triazol-1-yl) by optical microscopy. This compound exhibits an abrupt spin transition centered at 334 K with a narrow thermal hysteresis loop of ˜1 K (first-order transition). Most single crystals of this compound reveal exceptional resilience upon repeated switching (several hundred cycles), which allowed repeatable and quantitative measurements of the spatiotemporal dynamics of the nucleation and growth processes to be carried out. These experiments revealed remarkable properties of the thermally induced spin transition: high stability of the thermal hysteresis loop, unprecedented large velocities of the macroscopic low-spin/high-spin phase boundaries up to 500 µm/s, and no visible dependency on the temperature scan rate. We have also studied the dynamics of the low-spin → high-spin transition induced by a local photothermal excitation generated by a spatially localized (Ø = 2 μ m ) continuous laser beam. Interesting phenomena have been evidenced both in quasistatic and dynamic conditions (e.g., threshold effects and long incubation periods, thermal activation of the phase boundary propagation, stabilization of the crystal in a stationary biphasic state, and thermal cutoff frequency). These measurements demonstrated the importance of thermal effects in the transition dynamics, and they enabled an accurate determination of the thermal properties of the SCO compound in the framework of a simple theoretical model.

31P NMR study of discrete time-crystalline signatures in an ordered crystal of ammonium dihydrogen phosphate

NASA Astrophysics Data System (ADS)

Rovny, Jared; Blum, Robert L.; Barrett, Sean E.

2018-05-01

The rich dynamics and phase structure of driven systems include the recently described phenomenon of the "discrete time crystal" (DTC), a robust phase which spontaneously breaks the discrete time translation symmetry of its driving Hamiltonian. Experiments in trapped ions and diamond nitrogen vacancy centers have recently shown evidence for this DTC order. Here, we show nuclear magnetic resonance (NMR) data of DTC behavior in a third, strikingly different, system: a highly ordered spatial crystal in three dimensions. We devise a DTC echo experiment to probe the coherence of the driven system. We examine potential decay mechanisms for the DTC oscillations, and demonstrate the important effect of the internal Hamiltonian during nonzero duration pulses.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mukharamova, Nastasia; Lazarev, Sergey; Meijer, Janne -Mieke

We present results of the studies of dynamics in colloidal crystals performed by pump-probe experiments using an X-ray free-electron laser (XFEL). Colloidal crystals were pumped with an infrared laser at a wavelength of 800 nm with varying power and probed by XFEL pulses at an energy of 8 keV with a time delay up to 1000 ps. The positions of the Bragg peaks, and their radial and azimuthal widths were analyzed as a function of the time delay. The spectral analysis of the data did not reveal significant enhancement of frequencies expected in this experiment. As a result, this allowedmore » us to conclude that the amplitude of vibrational modes excited in colloidal crystals was less than the systematic error caused by the noise level.« less

Combining EPR spectroscopy and X-ray crystallography to elucidate the structure and dynamics of conformationally constrained spin labels in T4 lysozyme single crystals.

PubMed

Consentius, Philipp; Gohlke, Ulrich; Loll, Bernhard; Alings, Claudia; Heinemann, Udo; Wahl, Markus C; Risse, Thomas

2017-08-09

Electron paramagnetic resonance (EPR) spectroscopy in combination with site-directed spin labeling is used to investigate the structure and dynamics of conformationally constrained spin labels in T4 lysozyme single crystals. Within a single crystal, the oriented ensemble of spin bearing moieties results in a strong angle dependence of the EPR spectra. A quantitative description of the EPR spectra requires the determination of the unit cell orientation with respect to the sample tube and the orientation of the spin bearing moieties within the crystal lattice. Angle dependent EPR spectra were analyzed by line shape simulations using the stochastic Liouville equation approach developed by Freed and co-workers and an effective Hamiltonian approach. The gain in spectral information obtained from the EPR spectra of single crystalline samples taken at different frequencies, namely the X-band and Q-band, allows us to discriminate between motional models describing the spectra of isotropic solutions similarly well. In addition, it is shown that the angle dependent single crystal spectra allow us to identify two spin label rotamers with very similar side chain dynamics. These results demonstrate the utility of single crystal EPR spectroscopy in combination with spectral line shape simulation techniques to extract valuable dynamic information not readily available from the analysis of isotropic systems. In addition, it will be shown that the loss of electron density in high resolution diffraction experiments at room temperature does not allow us to conclude that there is significant structural disorder in the system.

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations

PubMed Central

2016-01-01

The nucleation of crystals in liquids is one of nature’s most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and length scales, atomistic computer simulations can provide unique insights into the microscopic aspects of crystallization. In this review, we take stock of the numerous molecular dynamics simulations that, in the past few decades, have unraveled crucial aspects of crystal nucleation in liquids. We put into context the theoretical framework of classical nucleation theory and the state-of-the-art computational methods by reviewing simulations of such processes as ice nucleation and the crystallization of molecules in solutions. We shall see that molecular dynamics simulations have provided key insights into diverse nucleation scenarios, ranging from colloidal particles to natural gas hydrates, and that, as a result, the general applicability of classical nucleation theory has been repeatedly called into question. We have attempted to identify the most pressing open questions in the field. We believe that, by improving (i) existing interatomic potentials and (ii) currently available enhanced sampling methods, the community can move toward accurate investigations of realistic systems of practical interest, thus bringing simulations a step closer to experiments. PMID:27228560

Crystal Nucleation in Liquids: Open Questions and Future Challenges in Molecular Dynamics Simulations.

PubMed

Sosso, Gabriele C; Chen, Ji; Cox, Stephen J; Fitzner, Martin; Pedevilla, Philipp; Zen, Andrea; Michaelides, Angelos

2016-06-22

The nucleation of crystals in liquids is one of nature's most ubiquitous phenomena, playing an important role in areas such as climate change and the production of drugs. As the early stages of nucleation involve exceedingly small time and length scales, atomistic computer simulations can provide unique insights into the microscopic aspects of crystallization. In this review, we take stock of the numerous molecular dynamics simulations that, in the past few decades, have unraveled crucial aspects of crystal nucleation in liquids. We put into context the theoretical framework of classical nucleation theory and the state-of-the-art computational methods by reviewing simulations of such processes as ice nucleation and the crystallization of molecules in solutions. We shall see that molecular dynamics simulations have provided key insights into diverse nucleation scenarios, ranging from colloidal particles to natural gas hydrates, and that, as a result, the general applicability of classical nucleation theory has been repeatedly called into question. We have attempted to identify the most pressing open questions in the field. We believe that, by improving (i) existing interatomic potentials and (ii) currently available enhanced sampling methods, the community can move toward accurate investigations of realistic systems of practical interest, thus bringing simulations a step closer to experiments.

Structures and properties of materials recovered from high shock pressures

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nellis, W.J.

1994-03-01

Shock compression produces high dynamic pressures, densities, temperatures, and their quench rates. Because of these extreme conditions, shock compression produces materials with novel crystal structures, microstructures, and physical properties. Using a 6.5-m-long two-stage gun, we perform experiments with specimens up to 10 mm in diameter and 0.001--1 mm thick. For example, oriented disks of melt-textured superconducting YBa{sub 2}Cu{sub 3}O{sub 7} were shocked to 7 GPa without macroscopic fracture. Lattice defects are deposited in the crystal, which improve magnetic hysteresis at {approximately}1 kOe. A computer code has been developed to simulate shock compaction of 100 powder particles. Computations will be comparedmore » with experiments with 15--20 {mu}m Cu powders. The method is applicable to other powders and dynamic conditions.« less

Waveguiding and bending modes in a plasma photonic crystal bandgap device

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wang, B., E-mail: bwang17@stanford.edu; Cappelli, M. A.

2016-06-15

Waveguiding and bending modes are investigated in a fully tunable plasma photonic crystal. The plasma device actively controls the propagation of free space electromagnetic waves in the S to X band of the microwave spectrum. An array of discharge plasma tubes form a square crystal lattice exhibiting a well-defined bandgap, with individual active switching of the plasma elements to allow for waveguiding and bending modes to be generated dynamically. We show, through simulations and experiments, the existence of transverse electric (TE) mode waveguiding and bending modes.

Hydrodynamic interactions in active colloidal crystal microrheology.

PubMed

Weeber, R; Harting, J

2012-11-01

In dense colloids it is commonly assumed that hydrodynamic interactions do not play a role. However, a found theoretical quantification is often missing. We present computer simulations that are motivated by experiments where a large colloidal particle is dragged through a colloidal crystal. To qualify the influence of long-ranged hydrodynamics, we model the setup by conventional Langevin dynamics simulations and by an improved scheme with limited hydrodynamic interactions. This scheme significantly improves our results and allows to show that hydrodynamics strongly impacts the development of defects, the crystal regeneration, as well as the jamming behavior.

Dynamics of crystalline acetanilide: Analysis using neutron scattering and computer simulation

NASA Astrophysics Data System (ADS)

Hayward, R. L.; Middendorf, H. D.; Wanderlingh, U.; Smith, J. C.

1995-04-01

The unusual temperature dependence of several optical spectroscopic vibrational bands in crystalline acetanilide has been interpreted as providing evidence for dynamic localization. Here we examine the vibrational dynamics of crystalline acetanilide over a spectral range of ˜20-4000 cm-1 using incoherent neutron scattering experiments, phonon normal mode calculations and molecular dynamics simulations. A molecular mechanics energy function is parametrized and used to perform the normal mode analyses in the full configurational space of the crystal i.e., including the intramolecular and intermolecular degrees of freedom. One- and multiphonon incoherent inelastic neutron scattering intensities are calculated from harmonic analyses in the first Brillouin zone and compared with the experimental data presented here. Phonon dispersion relations and mean-square atomic displacements are derived from the harmonic model and compared with data derived from coherent inelastic neutron scattering and neutron and x-ray diffraction. To examine the temperature effects on the vibrations the full, anharmonic potential function is used in molecular dynamics simulations of the crystal at 80, 140, and 300 K. Several, but not all, of the spectral features calculated from the molecular dynamics simulations exhibit temperature-dependent behavior in agreement with experiment. The significance of the results for the interpretation of the optical spectroscopic results and possible improvements to the model are discussed.

Microfluidic Chips for In Situ Crystal X-ray Diffraction and In Situ Dynamic Light Scattering for Serial Crystallography.

PubMed

Gicquel, Yannig; Schubert, Robin; Kapis, Svetlana; Bourenkov, Gleb; Schneider, Thomas; Perbandt, Markus; Betzel, Christian; Chapman, Henry N; Heymann, Michael

2018-04-24

This protocol describes fabricating microfluidic devices with low X-ray background optimized for goniometer based fixed target serial crystallography. The devices are patterned from epoxy glue using soft lithography and are suitable for in situ X-ray diffraction experiments at room temperature. The sample wells are lidded on both sides with polymeric polyimide foil windows that allow diffraction data collection with low X-ray background. This fabrication method is undemanding and inexpensive. After the sourcing of a SU-8 master wafer, all fabrication can be completed outside of a cleanroom in a typical research lab environment. The chip design and fabrication protocol utilize capillary valving to microfluidically split an aqueous reaction into defined nanoliter sized droplets. This loading mechanism avoids the sample loss from channel dead-volume and can easily be performed manually without using pumps or other equipment for fluid actuation. We describe how isolated nanoliter sized drops of protein solution can be monitored in situ by dynamic light scattering to control protein crystal nucleation and growth. After suitable crystals are grown, complete X-ray diffraction datasets can be collected using goniometer based in situ fixed target serial X-ray crystallography at room temperature. The protocol provides custom scripts to process diffraction datasets using a suite of software tools to solve and refine the protein crystal structure. This approach avoids the artefacts possibly induced during cryo-preservation or manual crystal handling in conventional crystallography experiments. We present and compare three protein structures that were solved using small crystals with dimensions of approximately 10-20 µm grown in chip. By crystallizing and diffracting in situ, handling and hence mechanical disturbances of fragile crystals is minimized. The protocol details how to fabricate a custom X-ray transparent microfluidic chip suitable for in situ serial crystallography. As almost every crystal can be used for diffraction data collection, these microfluidic chips are a very efficient crystal delivery method.

Evaluation of General and Tailor Made Force Fields via X-ray Thermal Diffuse Scattering Using Molecular Dynamics and Monte Carlo Simulations of Crystalline Aspirin.

PubMed

Chan, Eric J; Neumann, Marcus A

2018-04-10

We have performed a comparison of the experimental thermal diffuse scattering (TDS) from crystalline Aspirin (form I) to that calculated from molecular dynamics (MD) simulations based on a variety of general force fields and a tailor-made force field (TMFF). A comparison is also made with Monte Carlo (MC) simulations which use a "harmonic network" approach to describe the intermolecular interactions. These comparisons were based on the hypothesis that TDS could be a useful experimental data in validation of such simulation parameter sets, especially when calculations of dynamical properties (e.g., thermodynamic free energies) from molecular crystals are concerned. Currently such a validation of force field parameters against experimental data is often limited to calculation of specific physical properties, e.g., absolute lattice energies usually at 0 K or heat capacity measurements. TDS harvested from in-house or synchrotron experiments comprises highly detailed structural information representative of the dynamical motions of the crystal lattice. Thus, TDS is a well-suited experimental data-driven means of cross validating theoretical approaches targeted at understanding dynamical properties of crystals. We found from the results of our investigation that the TMFF and COMPASS (from the commercial software "Materials Studio") parameter sets gave the best agreement with experiment. From our homologous MC simulation analysis we are able to show that force constants associated with the molecular torsion angles are likely to be a strong contributing factor for the apparent reason why these aforementioned force fields performed better.

A High-Rate, Single-Crystal Model including Phase Transformations, Plastic Slip, and Twinning

DOE Office of Scientific and Technical Information (OSTI.GOV)

Addessio, Francis L.; Bronkhorst, Curt Allan; Bolme, Cynthia Anne

2016-08-09

An anisotropic, rate-­dependent, single-­crystal approach for modeling materials under the conditions of high strain rates and pressures is provided. The model includes the effects of large deformations, nonlinear elasticity, phase transformations, and plastic slip and twinning. It is envisioned that the model may be used to examine these coupled effects on the local deformation of materials that are subjected to ballistic impact or explosive loading. The model is formulated using a multiplicative decomposition of the deformation gradient. A plate impact experiment on a multi-­crystal sample of titanium was conducted. The particle velocities at the back surface of three crystal orientationsmore » relative to the direction of impact were measured. Molecular dynamics simulations were conducted to investigate the details of the high-­rate deformation and pursue issues related to the phase transformation for titanium. Simulations using the single crystal model were conducted and compared to the high-­rate experimental data for the impact loaded single crystals. The model was found to capture the features of the experiments.« less

Ultra-slow dynamics in low density amorphous ice revealed by deuteron NMR: indication of a glass transition.

PubMed

Löw, Florian; Amann-Winkel, Katrin; Loerting, Thomas; Fujara, Franz; Geil, Burkhard

2013-06-21

The postulated glass-liquid transition of low density amorphous ice (LDA) is investigated with deuteron NMR stimulated echo experiments. Such experiments give access to ultra-slow reorientations of water molecules on time scales expected for structural relaxation of glass formers close to the glass-liquid transition temperature. An involved data analysis is necessary to account for signal contributions originating from a gradual crystallization to cubic ice. Even if some ambiguities remain, our findings support the view that pressure amorphized LDA ices are of glassy nature and undergo a glass-liquid transition before crystallization.

Structure, dynamics and bifurcations of discrete solitons in trapped ion crystals

NASA Astrophysics Data System (ADS)

Landa, H.; Reznik, B.; Brox, J.; Mielenz, M.; Schaetz, T.

2013-09-01

We study discrete solitons (kinks) accessible in the state-of-the-art trapped ion experiments, considering zigzag crystals and quasi-three-dimensional configurations, both theoretically and experimentally. We first extend the theoretical understanding of different phenomena predicted and recently experimentally observed in the structure and dynamics of these topological excitations. Employing tools from topological degree theory, we analyze bifurcations of crystal configurations in dependence on the trapping parameters, and investigate the formation of kink configurations and the transformations of kinks between different structures. This allows us to accurately define and calculate the effective potential experienced by solitons within the Wigner crystal, and study how this (so-called Peierls-Nabarro) potential gets modified to a non-periodic globally trapping potential in certain parameter regimes. The kinks' rest mass (energy) and spectrum of modes are computed and the dynamics of linear and nonlinear kink oscillations are analyzed. We also present novel, experimentally observed, configurations of kinks incorporating a large-mass defect realized by an embedded molecular ion, and of pairs of interacting kinks stable for long times, offering the perspective for exploring and exploiting complex collective nonlinear excitations, controllable on the quantum level.

The Vaguries of Pyroxene Nucleation and the Resulting Chondrule Textures

NASA Technical Reports Server (NTRS)

Lofgren, G. E.; Le, L.

2004-01-01

Pyroxene is a major phase in chondrules, but often follows olivine in the crystallization sequence and depending on the melting temperature and time may not nucleate readily upon cooling. Dynamic crystallization experiments based on total or near total melting were used to study PO (porphyritic olivine) and PP (Porphyritic pyroxene) compositions as defined by. The experiments showed that pyroxene nucleated only at subliquidus temperatures in the PP melts and rarely in the PO melts. Porphyritic chondrules with phenocrysts of both olivine and pyroxene (POP chondrules) were not easily produced in the experiments. POP chondrules are common and it is important for deciphering their formation that we understand pyroxene nucleation properties of chondrule melts.

Dynamic creation and evolution of gradient nanostructure in single-crystal metallic microcubes

NASA Astrophysics Data System (ADS)

Thevamaran, Ramathasan; Lawal, Olawale; Yazdi, Sadegh; Jeon, Seog-Jin; Lee, Jae-Hwang; Thomas, Edwin L.

2016-10-01

We demonstrate the dynamic creation and subsequent static evolution of extreme gradient nanograined structures in initially near-defect-free single-crystal silver microcubes. Extreme nanostructural transformations are imposed by high strain rates, strain gradients, and recrystallization in high-velocity impacts of the microcubes against an impenetrable substrate. We synthesized the silver microcubes in a bottom-up seed-growth process and use an advanced laser-induced projectile impact testing apparatus to selectively launch them at supersonic velocities (~400 meters per second). Our study provides new insights into the fundamental deformation mechanisms and the effects of crystal and sample-shape symmetries resulting from high-velocity impacts. The nanostructural transformations produced in our experiments show promising pathways to developing gradient nanograined metals for engineering applications requiring both high strength and high toughness—for example, in structural components of aircraft and spacecraft.

Local and Global Bifurcations of Flow Fields During Physical Vapor Transport: Application to a Microgravity Experiment

NASA Technical Reports Server (NTRS)

Duval, W. M. B.; Singh, N. B.; Glicksman, M. E.

1996-01-01

The local bifurcation of the flow field, during physical vapor transport for a parametric range of experimental interest, shows that its dynamical state ranges from steady to aperiodic. Comparison of computationally predicted velocity profiles with laser doppler velocimetry measurements shows reasonable agreement in both magnitude and planform. Correlation of experimentally measured crystal quality with the predicted dynamical state of the flow field shows a degradation of quality with an increase in Rayleigh number. The global bifurcation of the flow field corresponding to low crystal quality indicates the presence of a traveling wave for Ra = 1.09 x 10(exp 5). For this Rayleigh number threshold a chaotic transport state occurs. However, a microgravity environment for this case effectively stabilizes the flow to diffusive-advective and provides the setting to grow crystals with optimal quality.

Single shot ultrafast dynamic ellipsometry (UDE) of laser-driven shocks in single crystal explosives

DOE Office of Scientific and Technical Information (OSTI.GOV)

Whitley, Von H; Mcgrane, Shawn D; Moore, David S

2009-01-01

We report on the first experiments to measure states in shocked energetic single crystals with dynamic ellipsometry. We demonstrate that these ellipsometric techniques can produce reasonable Hugoniot values using small amounts of crystalline RDX and PETN. Pressures, particle velocities and shock velocities obtained using shocked ellipsometry are comparable to those found using gas-gun flyer plates and molecular dynamics calculations. The adaptation of the technique from uniform thin films of polymers to thick non-perfect crystalline materials was a significant achievement. Correct sample preparation proved to be a crucial component. Through trial and error, we were able to resolve polishing issues, samplemore » quality problems, birefringence effects and mounting difficulties that were not encountered using thin polymer films.« less

The First United States Microgravity Laboratory

NASA Technical Reports Server (NTRS)

Powers, C. Blake (Editor); Shea, Charlotte; Mcmahan, Tracy; Accardi, Denise; Mikatarian, Jeff

1991-01-01

The United States Microgravity Laboratory (USML-1) is one part of a science and technology program that will open NASA's next great era of discovery and establish the United States' leadership in space. A key component in the preparation for this new age of exploration, the USML-1 will fly in orbit for extended periods, providing greater opportunities for research in materials science, fluid dynamics, biotechnology, and combustion science. The major components of the USML-1 are the Crystal Growth Furnace, the Surface Tension Driven Convection Experiment (STDCE) Apparatus, and the Drop Physics Module. Other components of USML-1 include Astroculture, Generic Bioprocessing Apparatus, Extended Duration Orbiter Medical Project, Protein Crystal Growth, Space Acceleration Measurement System, Solid Surface Combustion Experiment, Zeolite Crystal Growth and Spacelab Glovebox provided by the European Space Agency.

Simulation of fluid flows during growth of organic crystals in microgravity

NASA Technical Reports Server (NTRS)

Roberts, Gary D.; Sutter, James K.; Balasubramaniam, R.; Fowlis, William K.; Radcliffe, M. D.; Drake, M. C.

1987-01-01

Several counter diffusion type crystal growth experiments were conducted in space. Improvements in crystal size and quality are attributed to reduced natural convection in the microgravity environment. One series of experiments called DMOS (Diffusive Mixing of Organic Solutions) was designed and conducted by researchers at the 3M Corporation and flown by NASA on the space shuttle. Since only limited information about the mixing process is available from the space experiments, a series of ground based experiments was conducted to further investigate the fluid dynamics within the DMOS crystal growth cell. Solutions with density differences in the range of 10 to the -7 to 10 to the -4 power g/cc were used to simulate microgravity conditions. The small density differences were obtained by mixing D2O and H2O. Methylene blue dye was used to enhance flow visualization. The extent of mixing was measured photometrically using the 662 nm absorbance peak of the dye. Results indicate that extensive mixing by natural convection can occur even under microgravity conditions. This is qualitatively consistent with results of a simple scaling analysis. Quantitave results are in close agreement with ongoing computational modeling analysis.

Dynamics of Disorder-Order Transitions in Hard Sphere Colloidal Dispersions in micro-g

NASA Technical Reports Server (NTRS)

Zhu, J. X.; Li, M.; Phan, S. E.; Russel, W. B.; Chaikin, Paul M.; Rogers, Rick; Meyers, W.

1996-01-01

We performed a series of experiments on 0.518 millimeter PMMA spheres suspended in an index matching mixture of decalin and tetralin the microgravity environment provided by the Shuttle Columbia on mission STS-73. The samples ranged in concentration from 0.49 to 0.62. volume fraction (phi) of spheres, which covers the range in which liquid, coexistence, solid and glass phases are expected from Earth bound experiments. Light scattering was used to probe the static structure, and the particle dynamics. Digital and 35 mm photos provided information on the morphology of the crystals. In general, the crystallites grew considerably larger (roughly an order of magnitude larger) than the same samples with identical treatment in 1 g. The dynamic light scattering shows the typical short time diffusion and long time caging effects found in 1 g. The surprises that were encountered in microgravity include the preponderance of random hexagonal close packed (RHCP) structures and the complete absence of the expected face centered cubic (FCC) structure, existence of large dendritic crystals floating in the coexistence samples (where liquid and solid phases coexist) and the rapid crystallization of samples which exist only in glass phase under the influence of one g. These results suggest that colloidal crystal growth is profoundly effected by gravity in yet unrecognized ways. We suspect that the RCHP structure is related to the nonequilibrium growth that is evident from the presence of dendrites. An analysis of the dendritic growth instabilities is presented within the framework of the Ackerson-Schatzel equation.

Plagioclase nucleation and growth kinetics in a hydrous basaltic melt by decompression experiments

NASA Astrophysics Data System (ADS)

Arzilli, Fabio; Agostini, C.; Landi, P.; Fortunati, A.; Mancini, L.; Carroll, M. R.

2015-12-01

Isothermal single-step decompression experiments (at temperature of 1075 °C and pressure between 5 and 50 MPa) were used to study the crystallization kinetics of plagioclase in hydrous high-K basaltic melts as a function of pressure, effective undercooling (Δ T eff) and time. Single-step decompression causes water exsolution and a consequent increase in the plagioclase liquidus, thus imposing an effective undercooling (Δ T eff), accompanied by increased melt viscosity. Here, we show that the decompression process acts directly on viscosity and thermodynamic energy barriers (such as interfacial-free energy), controlling the nucleation process and favoring the formation of homogeneous nuclei also at high pressure (low effective undercoolings). In fact, this study shows that similar crystal number densities ( N a) can be obtained both at low and high pressure (between 5 and 50 MPa), whereas crystal growth processes are favored at low pressures (5-10 MPa). The main evidence of this study is that the crystallization of plagioclase in decompressed high-K basalts is more rapid than that in rhyolitic melts on similar timescales. The onset of the crystallization process during experiments was characterized by an initial nucleation event within the first hour of the experiment, which produced the largest amount of plagioclase. This nucleation event, at short experimental duration, can produce a dramatic change in crystal number density ( N a) and crystal fraction ( ϕ), triggering a significant textural evolution in only 1 h. In natural systems, this may affect the magma rheology and eruptive dynamics on very short time scales.

Crystal growth in a low gravity environment

NASA Technical Reports Server (NTRS)

Carruthers, J. R.

1977-01-01

Crystal growth in microgravity possesses several distinct technological advantages over earth-bound processes; containerless handling and reduction of density gradient driven as well as sedimentation flows. Experiments performed in space to date have been basically reproductions of processes currently used on earth and the results have clarified our understanding of crystal growth dynamics. In addition, both unresolved problems and areas requiring further study on earth have been identified. Future work in space processing of materials must address these areas of study as soon as possible if the full potential of a space environment to develop new techniques and materials is to be realized.

Dynamics and Interactions in Room Temperature Ionic Liquids, Surfaces and Interfaces

DTIC Science & Technology

2016-01-13

OHD-OKE) experiments. The first 2D IR experiments on functionalized SiO2 planar surface monolayers of alkyl chains with a vibrational probe head group...alkyl groups lowers the temperature for crystallization below room temperature and can also result in supercooling and glass formation rather than...heterodyne detected optical Kerr effect (OHD-OKE) experiments. During the grant, we performed the first 2D IR experiments on functionalized SiO2

Defect dynamics and coarsening dynamics in smectic-C films

NASA Astrophysics Data System (ADS)

Pargellis, A. N.; Finn, P.; Goodby, J. W.; Panizza, P.; Yurke, B.; Cladis, P. E.

1992-12-01

We study the dynamics of defects generated in free-standing films of liquid crystals following a thermal quench from the smectic-A phase to the smectic-C phase. The defects are type-1 disclinations, and the strain field between defect pairs is confined to 2π walls. We compare our observations with a phenomenological model that includes dipole coupling of the director field to an external ordering field. This model is able to account for both the observed coalescence dynamics and the observed ordering dynamics. In the absence of an ordering field, our model predicts the defect density ρ to scale with time t as ρ lnρ~t-1. When the dipole coupling of the director field to an external ordering field is included, both the model and experiments show the defect coarsening proceeds as ρ~e-αt with the strain field confined to 2π walls. The external ordering field most likely arises from the director's tendency to align with edge dislocations within the liquid-crystal film.

Temperature and Time Constraints on Dissolution, Fe-Mg Exchange and Zoning between Relict Forsterite and Chondrule Melt - Implications for Thermal History of Chondrules

NASA Astrophysics Data System (ADS)

Ustunisik, G. K.; Ebel, D. S. S.; Walker, D.

2016-12-01

The chemical and textural characteristics of different generations of relict olivine grains in chondrules record the fact that chondrules were re-melted. Mineral dissolution, Fe-Mg exchange, and zoning within the relict crystals constrain the T-t aspects of this re-melting process. Here, we performed isothermal and dynamic cooling experiments at LDEO of Columbia University. For each run, a cubic crystal of known dimensions of Mogok forsterite (Fo99) was placed in synthetic Type IIA chondrule mesostasis with 4.92 wt% FeO (TLiq 1315ºC). Pressed pellets of this mixture were hung on Pt-wire loops and inserted in vertical Deltech furnace where CO-CO2 gas mixtures kept fO2 IW-1. For isothermal experiments, each charge was heated to 1428ºC, 1350ºC, 1250ºC, and 1150ºC and was held there from 20 mins to several days (>3 days) before drop-quenching into cold water. The dynamic crystallization experiments were held at 1428ºC for 20 mins, cooled at rates of 75ºC, 722ºC, and 1444ºC/hr to 1000ºC and then water quenched. X-ray-CT and EMPA at AMNH were used to image the partially resorbed/zoned olivines in 3-D before and after each run to observe textural evolution of the crystal shapes and volumes and to determine chemical changes. The isothermal experiments at 1150 and 1250ºC for 20 mins, produced no bulk FeO diffusion into the Mogok forsterite. Very minor Fe-Mg exchange at the crystal rims gives slight MgO zoning within the nearby melt. With increasing duration (1 hr and 22 hrs), at 1250ºC, embayments of melt form into the rims of the crystal (amplified at 22 hrs) with significant Fe-Mg exchange. FeO content of Mogok increased with major MgO zonation within nearby melt. At 1150ºC, the same increase in FeO in Mogok and zonation in nearby glass could only be achieved in >3 days experiment. At high Ts (1428ºC) in 20 min run, 75 volume % of Mogok forsterite has been dissolved into the melt. Resorption erodes the Fe-Mg exchange at the rims of the crystal. At longer duration experiments (1250ºC, 22 hrs and 1150ºC, >3days) quench olivine crystals and silica (cristobalite) have been observed within the melt along with low-Ca pyroxene along the edges of the Mogok forsterite. The metastable pyroxene acts as a protective cover thwarting Fe-Mg exchange between Mogok and Fe-bearing melt. The cristobalite occurred as a result of melt fractionation.

Reaction-induced porosity fingering: Replacement dynamic and porosity evolution in the KBr-KCl system

NASA Astrophysics Data System (ADS)

Beaudoin, Nicolas; Hamilton, Andrea; Koehn, Daniel; Shipton, Zoe Kai; Kelka, Ulrich

2018-07-01

In this contribution, we use X-ray computed micro-tomography (X-CT) to observe and quantify dynamic pattern and porosity formation in a fluid-mediated replacement reaction. The evolution of connected porosity distribution helps to understand how fluid can migrate through a transforming rock, for example during dolomitization, a phenomenon extensively reported in sedimentary basins. Two types of experiment were carried out, in both cases a single crystal of KBr was immersed in a static bath of saturated aqueous KCl at room temperature and atmospheric pressure, and in both cases the replacement process was monitored in 3D using X-CT. In the first type of experiment a crystal of KBr was taken out, scanned, and returned to the solution in cycles (discontinuous replacement). In the second type of experiment, 3 samples of KBr were continuously reacted for 15, 55 min and 5.5 h respectively, with the latter being replaced completely (continuous replacement). X-CT of KBr-KCl replacement offers new insights into dynamic porosity development and transport mechanisms during replacement. As the reaction progresses the sample composition changes from KBr to KCl via a K(Br, Cl) solid solution series which generates porosity in the form of fingers that account for a final molar volume reduction of 13% when pure KCl is formed. These fingers form during an initial and transient advection regime followed by a diffusion dominated system, which is reflected by the reaction propagation, front morphology, and mass evolution. The porosity develops as fingers perpendicular to the sample walls, which allow a faster transport of reactant than in the rest of the crystal, before fingers coarsen and connect laterally. In the continuous experiment, finger coarsening has a dynamic behaviour consistent with fingering processes observed in nature. In the discontinuous experiment, which can be compared to rock weathering or to replacement driven by intermittent fluid contact, the pore structure changes from well-organized parallel fingers to a complex 3D connected network, shedding light on the alteration of reservoir properties during weathering.

Dynamic creation and evolution of gradient nanostructure in single-crystal metallic microcubes.

PubMed

Thevamaran, Ramathasan; Lawal, Olawale; Yazdi, Sadegh; Jeon, Seog-Jin; Lee, Jae-Hwang; Thomas, Edwin L

2016-10-21

We demonstrate the dynamic creation and subsequent static evolution of extreme gradient nanograined structures in initially near-defect-free single-crystal silver microcubes. Extreme nanostructural transformations are imposed by high strain rates, strain gradients, and recrystallization in high-velocity impacts of the microcubes against an impenetrable substrate. We synthesized the silver microcubes in a bottom-up seed-growth process and use an advanced laser-induced projectile impact testing apparatus to selectively launch them at supersonic velocities (~400 meters per second). Our study provides new insights into the fundamental deformation mechanisms and the effects of crystal and sample-shape symmetries resulting from high-velocity impacts. The nanostructural transformations produced in our experiments show promising pathways to developing gradient nanograined metals for engineering applications requiring both high strength and high toughness-for example, in structural components of aircraft and spacecraft. Copyright © 2016, American Association for the Advancement of Science.

Calculation of x-ray scattering patterns from nanocrystals at high x-ray intensity

PubMed Central

Abdullah, Malik Muhammad; Jurek, Zoltan; Son, Sang-Kil; Santra, Robin

2016-01-01

We present a generalized method to describe the x-ray scattering intensity of the Bragg spots in a diffraction pattern from nanocrystals exposed to intense x-ray pulses. Our method involves the subdivision of a crystal into smaller units. In order to calculate the dynamics within every unit, we employ a Monte-Carlo-molecular dynamics-ab-initio hybrid framework using real space periodic boundary conditions. By combining all the units, we simulate the diffraction pattern of a crystal larger than the transverse x-ray beam profile, a situation commonly encountered in femtosecond nanocrystallography experiments with focused x-ray free-electron laser radiation. Radiation damage is not spatially uniform and depends on the fluence associated with each specific region inside the crystal. To investigate the effects of uniform and non-uniform fluence distribution, we have used two different spatial beam profiles, Gaussian and flattop. PMID:27478859

Development of a ten inch manipulators-based, flexible, broadband two-crystal spectrometer

NASA Astrophysics Data System (ADS)

Steel, A. B.; Dunn, J.; Emig, J.; Beiersdorfer, P.; Brown, G. V.; Shepherd, R.; Marley, E. V.; Hoarty, D. J.

2014-11-01

We have developed and implemented a broadband X-ray spectrometer with a variable energy range for use at the Atomic Weapons Establishment's Orion Laser. The spectrometer covers an energy bandwidth of ˜1-2 keV using two independently mounted, movable Bragg diffraction crystals. Using combinations of cesium hydrogen pthlate, ammonium dihydrogen phosphate, and pentaerythritol crystals, spectra covering the 1.4-2.5, 1.85-3.15, or 3.55-5.1 keV energy bands have been measured. Image plate is used for detection owing to its high dynamic range. Background signals caused by high energy X-rays and particles commonly produced in high energy laser experiments are reduced by a series of tantalum baffles and filters installed between the source and crystal and also between the crystals and detector.

Development of a ten inch manipulators-based, flexible, broadband two-crystal spectrometer.

PubMed

Steel, A B; Dunn, J; Emig, J; Beiersdorfer, P; Brown, G V; Shepherd, R; Marley, E V; Hoarty, D J

2014-11-01

We have developed and implemented a broadband X-ray spectrometer with a variable energy range for use at the Atomic Weapons Establishment's Orion Laser. The spectrometer covers an energy bandwidth of ∼1-2 keV using two independently mounted, movable Bragg diffraction crystals. Using combinations of cesium hydrogen pthlate, ammonium dihydrogen phosphate, and pentaerythritol crystals, spectra covering the 1.4-2.5, 1.85-3.15, or 3.55-5.1 keV energy bands have been measured. Image plate is used for detection owing to its high dynamic range. Background signals caused by high energy X-rays and particles commonly produced in high energy laser experiments are reduced by a series of tantalum baffles and filters installed between the source and crystal and also between the crystals and detector.

Brownian versus Newtonian devitrification of hard-sphere glasses

NASA Astrophysics Data System (ADS)

Montero de Hijes, Pablo; Rosales-Pelaez, Pablo; Valeriani, Chantal; Pusey, Peter N.; Sanz, Eduardo

2017-08-01

In a recent molecular dynamics simulation work it has been shown that glasses composed of hard spheres crystallize via cooperative, stochastic particle displacements called avalanches [E. Sanz et al., Proc. Natl. Acad. Sci. USA 111, 75 (2014), 10.1073/pnas.1308338110]. In this Rapid Communication we investigate if such a devitrification mechanism is also present when the dynamics is Brownian rather than Newtonian. The research is motivated in part by the fact that colloidal suspensions, an experimental realization of hard-sphere systems, undergo Brownian motion. We find that Brownian hard-sphere glasses do crystallize via avalanches with very similar characteristics to those found in the Newtonian case. We briefly discuss the implications of these findings for experiments on colloids.

Molecular Dynamics Simulations of Shear Induced Transformations in Nitromethane

NASA Astrophysics Data System (ADS)

Larentzos, James; Steele, Brad

2017-06-01

Recent experiments demonstrate that NM undergoes explosive chemical initiation under compressive shear stress. The atomistic dynamics of the shear response of single-crystalline and bi-crystalline nitromethane (NM) are simulated using molecular dynamics simulations under high pressure conditions to aid in interpreting these experiments. The atomic interactions are described using a recently re-optimized ReaxFF-lg potential trained specifically for NM under pressure. The simulations demonstrate that the NM crystal transforms into a disordered state upon sufficient application of shear stress; its maximum value, shear angle, and atomic-scale dynamics being highly dependent on crystallographic orientation of the applied shear. Shear simulations in bi-crystalline NM show more complex behavior resulting in the appearance of the disordered state at the grain boundary.

Molecular Dynamics Simulations of Shear Induced Transformations in Nitromethane

NASA Astrophysics Data System (ADS)

Larentzos, James; Steele, Brad

Recent experiments demonstrate that NM undergoes explosive chemical initiation under compressive shear stress. The atomistic dynamics of the shear response of single-crystalline and bi-crystalline nitromethane (NM) are simulated using molecular dynamics simulations under high pressure conditions to aid in interpreting these experiments. The atomic interactions are described using a recently re-optimized ReaxFF-lg potential trained specifically for NM under pressure. The simulations demonstrate that the NM crystal transforms into a disordered state upon sufficient application of shear stress; its maximum value, shear angle, and atomic-scale dynamics being highly dependent on crystallographic orientation of the applied shear. Shear simulations in bi-crystalline NM show more complex behavior resulting in the appearance of the disordered state at the grain boundary.

Rupture mechanism of liquid crystal thin films realized by large-scale molecular simulations

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nguyen, Trung D; Carrillo, Jan-Michael Y; Brown, W Michael

2014-01-01

The ability of liquid crystal (LC) molecules to respond to changes in their environment makes them an interesting candidate for thin film applications, particularly in bio-sensing, bio-mimicking devices, and optics. Yet the understanding of the (in)stability of this family of thin films has been limited by the inherent challenges encountered by experiment and continuum models. Using unprecedented largescale molecular dynamics (MD) simulations, we address the rupture origin of LC thin films wetting a solid substrate at length scales similar to those in experiment. Our simulations show the key signatures of spinodal instability in isotropic and nematic films on top ofmore » thermal nucleation, and importantly, for the first time, evidence of a common rupture mechanism independent of initial thickness and LC orientational ordering. We further demonstrate that the primary driving force for rupture is closely related to the tendency of the LC mesogens to recover their local environment in the bulk state. Our study not only provides new insights into the rupture mechanism of liquid crystal films, but also sets the stage for future investigations of thin film systems using peta-scale molecular dynamics simulations.« less

Scheme of Optical Image Encryption with Digital Information Input and Dynamic Encryption Key based on Two LC SLMs

NASA Astrophysics Data System (ADS)

Bondareva, A. P.; Cheremkhin, P. A.; Evtikhiev, N. N.; Krasnov, V. V.; Starikov, S. N.

Scheme of optical image encryption with digital information input and dynamic encryption key based on two liquid crystal spatial light modulators and operating with spatially-incoherent monochromatic illumination is experimentally implemented. Results of experiments on images optical encryption and numerical decryption are presented. Satisfactory decryption error of 0.20÷0.27 is achieved.

Design, status and test of the Mu2e crystal calorimeter

NASA Astrophysics Data System (ADS)

Atanov, N.; Baranov, V.; Budagov, J.; Carosi, R.; Cervelli, F.; Colao, F.; Cordelli, M.; Corradi, G.; Dané, E.; Davydov, Y. I.; Di Falco, S.; Donati, S.; Donghia, R.; Echenard, B.; Flood, K.; Giovannella, S.; Glagolev, V.; Grancagnolo, F.; Happacher, F.; Hitlin, D. G.; Martini, M.; Miscetti, S.; Miyashita, T.; Morescalchi, L.; Murat, P.; Piacentino, G. M.; Pezzullo, G.; Raffaelli, F.; Saputi, A.; Sarra, I.; Spinella, F.; Tassielli, G.; Tereshchenko, V.; Usubov, Z.; Zhu, R. Y.

2017-11-01

The Mu2e experiment at Fermilab searches for the charged-lepton flavor violating neutrino-less conversion of a negative muon into an electron in the field of an aluminum nucleus. The dynamics of such a process is well modeled by a two-body decay, resulting in a monoenergetic electron with an energy slightly below the muon rest mass (104.967 MeV). The calorimeter of this experiment plays an important role to provide excellent particle identification capabilities and an online trigger filter while aiding the track reconstruction capabilities. The baseline calorimeter configuration consists of two disks each made with ˜ 700 undoped CsI crystals read out by two large area UV-extended Silicon Photomultipliers. These crystals match the requirements for stability of response, high resolution and radiation hardness. In this paper we present the final calorimeter design.

Experiment and simulation on one-dimensional plasma photonic crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Lin; Ouyang, Ji-Ting, E-mail: jtouyang@bit.edu.cn

2014-10-15

The transmission characteristics of microwaves passing through one-dimensional plasma photonic crystals (PPCs) have been investigated by experiment and simulation. The PPCs were formed by a series of discharge tubes filled with argon at 5 Torr that the plasma density in tubes can be varied by adjusting the discharge current. The transmittance of X-band microwaves through the crystal structure was measured under different discharge currents and geometrical parameters. The finite-different time-domain method was employed to analyze the detailed properties of the microwaves propagation. The results show that there exist bandgaps when the plasma is turned on. The properties of bandgaps depend onmore » the plasma density and the geometrical parameters of the PPCs structure. The PPCs can perform as dynamical band-stop filter to control the transmission of microwaves within a wide frequency range.« less

Quantum irreversible decoherence behaviour in open quantum systems with few degrees of freedom: Application to 1H NMR reversion experiments in nematic liquid crystals

NASA Astrophysics Data System (ADS)

Segnorile, H. H.; Zamar, R. C.

2013-10-01

An experimental study of NMR spin decoherence in nematic liquid crystals is presented. Decoherence dynamics can be put in evidence by means of refocusing experiments of the dipolar interactions. The experimental technique used in this work is based on the MREV8 pulse sequence. The aim of the work is to detect the main features of the irreversible quantum decoherence in liquid crystals, on the basis of the theory presented by the authors recently. The focus is laid on experimentally probing the eigen-selection process in the intermediate time scale, between quantum interference of a closed system and thermalization, as a signature of the quantum spin decoherence of the open quantum system, as well as on quantifying the effects of non-idealities as possible sources of signal decays which could mask the intrinsic decoherence. In order to contrast experiment and theory, the theory was adapted to obtain the decoherence function corresponding to the MREV8 reversion experiments. Non-idealities of the experimental setting, like external field inhomogeneity, pulse misadjustments, and the presence of non-reverted spin interaction terms are analysed in detail within this framework, and their effects on the observed signal decay are numerically estimated. It is found that though all these non-idealities could in principle affect the evolution of the spin dynamics, their influence can be mitigated and they do not present the characteristic behaviour of the irreversible spin decoherence. As unique characteristic of decoherence, the experimental results clearly show the occurrence of eigen-selectivity in the intermediate timescale, in complete agreement with the theoretical predictions. We conclude that the eigen-selection effect is the fingerprint of decoherence associated with a quantum open spin system in liquid crystals. Besides, these features of the results account for the quasi-equilibrium states of the spin system, which were observed previously in these mesophases, and lead to conclude that the quasi-equilibrium is a definite stage of the spin dynamics during its evolution towards equilibrium.

The Kinetics of Crystallization of Colloids and Proteins: A Light Scattering Study

NASA Technical Reports Server (NTRS)

McClymer, Jim

2002-01-01

Hard-sphere colloidal systems serve as model systems for aggregation, nucleation, crystallization and gelation as well as interesting systems in their own right.There is strong current interest in using colloidal systems to form photonic crystals. A major scientific thrust of NASA's microgravity research is the crystallization of proteins for structural determination. The crystallization of proteins is a complicated process that requires a great deal of trial and error experimentation. In spite of a great deal of work, "better" protein crystals cannot always be grown in microgravity and conditions for crystallization are not well understood. Crystallization of colloidal systems interacting as hard spheres and with an attractive potential induced by entropic forces have been studied in a series of static light scattering experiments. Additionally, aggregation of a protein as a function of pH has been studied using dynamic light scattering. For our experiments we used PMMA (polymethylacrylate) spherical particles interacting as hard spheres, with no attractive potential. These particles have a radius of 304 nanometers, a density of 1.22 gm/ml and an index of refraction of 1.52. A PMMA colloidal sample at a volume fraction of approximately 54% was index matched in a solution of cycloheptyl bromide (CHB) and cis-decalin. The sample is in a glass cylindrical vial that is placed in an ALV static and dynamic light scattering goniometer system. The vial is immersed in a toluene bath for index matching to minimize flair. Vigorous shaking melts any colloidal crystals initially present. The sample is illuminated with diverging laser light (632.8 nanometers) from a 4x microscope objective placed so that the beam is approximately 1 cm in diameter at the sample location. The sample is rotated about its long axis at approximately 3.5 revolutions per minute (highest speed) as the colloidal crystal system is non-ergodic. The scattered light is detected at various angles using the ALV light detection optics, which is fed into an APD detector module and linked to a computer. The scattering angle (between 12 and 160 degrees), scattering angle step size (0.1 degree minimum) and acquisition time (minimum 3 s) is set by the user.

The Physics of Hard Spheres Experiment on MSL-1: Required Measurements and Instrument Performance

NASA Technical Reports Server (NTRS)

Doherty, Michael P.; Lant, Christian T.; Ling, Jerri S.

1998-01-01

The Physics of HArd Spheres Experiment (PHaSE), one of NASA Lewis Research Center's first major light scattering experiments for microgravity research on complex fluids, flew on board the Space Shuttle's Microgravity Science Laboratory (MSL-1) in 1997. Using colloidal systems of various concentrations of micron-sized plastic spheres in a refractive index-matching fluid as test samples, illuminated by laser light during and after crystallization, investigations were conducted to measure the nucleation and growth rate of colloidal crystals as well as the structure, rheology, and dynamics of the equilibrium crystal. Together, these measurements support an enhanced understanding of the nature of the liquid-to-solid transition. Achievement of the science objectives required an accurate experimental determination of eight fundamental properties for the hard sphere colloidal samples. The instrument design met almost all of the original measurement requirements, but with compromise on the number of samples on which data were taken. The instrument performs 2-D Bragg and low angle scattering from 0.4 deg. to 60 deg., dynamic and single-channel static scattering from 10 deg. to 170 deg., rheology using fiber optics, and white light imaging of the sample. As a result, PHaSE provided a timely microgravity demonstration of critical light scattering measurement techniques and hardware concepts, while generating data already showing promise of interesting new scientific findings in the field of condensed matter physics.

The Lattice Dynamics of Colloidal Crystals.

NASA Astrophysics Data System (ADS)

Hurd, Alan James

Colloidal crystals are ordered arrays of highly charged microspheres in water that exhibit spectacular optical diffraction effects by virtue of a large lattice parameter. The microspheres perform Brownian motion that is influenced by the interparticle and fluid forces. The purpose of this study was to understand the nature of the collective motions in colloidal crystals in terms of classical lattice dynamics. In the theoretical analysis, the particle displacements due to Brownian motion were formally decomposed into phonon -like lattice disturbances analogous to the phonons in atomic and molecular solids except that they are heavily damped. The analysis was based on a harmonic solid model with special attention paid to the hydrodynamic interaction between particles. A hydrodynamic model using the Oseen interaction was worked for a three-dimensional lattice but it failed in two important respects: it overestimated the friction factor for long wavelength modes and did not predict a previously observed propagating transverse mode. Both of these failures were corrected by a hydrodynamic model based on periodic solutions to the Stokes equation. In addition, the effects of fluid inertia and constraining walls were considered. Intensity autocorrelation spectroscopy was used to probe the lattice dynamics by measuring the phonon dispersion curves. A thin-film cell was used to reduce multiple scattering to acceptable levels. An experiment to measure wall effects on Brownian motion was necessary to determine the decrease in diffusion rate inherent in the thin-film geometry. The wall effects were found to agree with macroscopic hydrodynamics. An additional experiment measured the elastic anisotropy of the crystal lattice from the thermal diffuse scattering. The theoretical dispersion curves were found to agree well with the measured curves.

Dynamical spin structure factors of α-RuCl3

NASA Astrophysics Data System (ADS)

Suzuki, Takafumi; Suga, Sei-ichiro

2018-03-01

Honeycomb-lattice magnet α-RuCl3 is considered to be a potential candidate of realizing Kitaev spin liquid, although this material undergoes a phase transition to the zigzag magnetically ordered state at T N ∼ 7 K. Quite recently, inelastic neutron-scattering experiments using single crystal α-RuCl3 have unveiled characteristic dynamical properties. We calculate dynamical spin structure factors of three ab-initio models for α-RuCl3 with an exact numerical diagonalization method. We also calculate temperature dependences of the specific heat by employing thermal pure quantum states. We compare our numerical results with the experiments and discuss characteristics obtained by using three ab-initio models.

Surface polarity of beta-HMX crystal and the related adhesive forces with Estane binder.

PubMed

Yang, Lu

2008-12-02

Here I present the results on the study of surface properties of beta-HMX crystal utilizing molecular dynamics simulations. The surface polarity of three principal crystal surfaces, (011), (010), and (110), is investigated by measuring the water contact angles. The calculated contact angles are in excellent agreement with the values measured by experiment and show that the surface polarity of three crystal surfaces are different. The free energies and forces of detaching an Estane chain (with and without surrounding nitroplasticizer molecules) from the three principal crystal surfaces are also calculated using the umbrella sampling method. I find that the force for Estane detachment increases with the increasing HMX surface polarity. In addition, my results show that the nitroplasticizer also plays an important role in the adhesion between Estane and HMX surfaces.

Dynamical test of Davydov-type solitons in acetanilide using a picosecond free-electron laser

NASA Astrophysics Data System (ADS)

Fann, Wunshain; Rothberg, Lewis; Roberson, Mark; Benson, Steve; Madey, John; Etemad, Shahab; Austin, Robert

1990-01-01

Picosecond infrared excitation experiments on acetanilide, an α-helix protein analog, indicate that the anomalous 1650-cm-1 band which appears on cooling of acetanilide crystals persists for at least several microseconds following rapid pulsed heating. The ground-state recovery time is 15+/-5 psec, consistent with a conventional mode strongly coupled to the phonon bath. We therefore suggest that the unusual temperature-dependent spectroscopy of acetanilide can be accounted for by slightly nondegenerate hydrogen atom configurations in the crystal.

Dynamic colloidal assembly pathways via low dimensional models

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yang, Yuguang; Bevan, Michael A., E-mail: mabevan@jhu.edu; Thyagarajan, Raghuram

2016-05-28

Here we construct a low-dimensional Smoluchowski model for electric field mediated colloidal crystallization using Brownian dynamic simulations, which were previously matched to experiments. Diffusion mapping is used to infer dimensionality and confirm the use of two order parameters, one for degree of condensation and one for global crystallinity. Free energy and diffusivity landscapes are obtained as the coefficients of a low-dimensional Smoluchowski equation to capture the thermodynamics and kinetics of microstructure evolution. The resulting low-dimensional model quantitatively captures the dynamics of different assembly pathways between fluid, polycrystal, and single crystals states, in agreement with the full N-dimensional data as characterizedmore » by first passage time distributions. Numerical solution of the low-dimensional Smoluchowski equation reveals statistical properties of the dynamic evolution of states vs. applied field amplitude and system size. The low-dimensional Smoluchowski equation and associated landscapes calculated here can serve as models for predictive control of electric field mediated assembly of colloidal ensembles into two-dimensional crystalline objects.« less

An adaptive time-stepping strategy for solving the phase field crystal model

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Zhengru, E-mail: zrzhang@bnu.edu.cn; Ma, Yuan, E-mail: yuner1022@gmail.com; Qiao, Zhonghua, E-mail: zqiao@polyu.edu.hk

2013-09-15

In this work, we will propose an adaptive time step method for simulating the dynamics of the phase field crystal (PFC) model. The numerical simulation of the PFC model needs long time to reach steady state, and then large time-stepping method is necessary. Unconditionally energy stable schemes are used to solve the PFC model. The time steps are adaptively determined based on the time derivative of the corresponding energy. It is found that the use of the proposed time step adaptivity cannot only resolve the steady state solution, but also the dynamical development of the solution efficiently and accurately. Themore » numerical experiments demonstrate that the CPU time is significantly saved for long time simulations.« less

Automation of Vapor-Diffusion Growth of Protein Crystals

NASA Technical Reports Server (NTRS)

Hamrick, David T.; Bray, Terry L.

2005-01-01

Some improvements have been made in a system of laboratory equipment developed previously for studying the crystallization of proteins from solution by use of dynamically controlled flows of dry gas. The improvements involve mainly (1) automation of dispensing of liquids for starting experiments, (2) automatic control of drying of protein solutions during the experiments, and (3) provision for automated acquisition of video images for monitoring experiments in progress and for post-experiment analysis. The automation of dispensing of liquids was effected by adding an automated liquid-handling robot that can aspirate source solutions and dispense them in either a hanging-drop or a sitting-drop configuration, whichever is specified, in each of 48 experiment chambers. A video camera of approximately the size and shape of a lipstick dispenser was added to a mobile stage that is part of the robot, in order to enable automated acquisition of images in each experiment chamber. The experiment chambers were redesigned to enable the use of sitting drops, enable backlighting of each specimen, and facilitate automation.

Coarsening Dynamics and Marangoni Effects in Thin Liquid Crystal Bubbles in Microgravity

NASA Technical Reports Server (NTRS)

Clark, Noel; Glaser, Matthew; Maclennan, Joseph; Park, Cheol; Tin, Padetha; Hall, Nancy R.; Sheehan, Christopher; Storck, Jennifer

2015-01-01

The Observation and Analysis of Smectic Islands in Space (OASIS) flight hardware was successfully launched on SpaceX-6 on April 15, 2015 and was operated in the Microgravity Science Glovebox (MSG) on board the International Space Station (ISS). The OASIS project comprises a series of experiments that probe the interfacial and hydrodynamic behavior of spherical-bubble freely suspended liquid crystal (FSLC) membranes in space. These are the thinnest known stable condensed phase structures, making them ideal for studies of two-dimensional (2D) coarsening dynamics and thermocapillary phenomena in microgravity. The OASIS experimental investigation was carried out using four different smectic A and C liquid crystal materials in four separate sample chambers housed inside the MSG. In this report, we present the behavior of collective dynamics on 2D bubble surface, including the equilibrium spatial organization and interaction of islands in electric fields and temperature gradients, and the diffusion and coalescence-driven coarsening dynamics of island emulsions in microgravity. We have observed spontaneous bubble thickening behavior caused by gradients between the bubble-blowing needle and ambient air temperatures. A uniform, thicker band forms during coarsening as a result of non-uniform heating by the LED illumination panels. These are proposed to be a result of Marangoni convection on the bubble surface.

Spall response of single-crystal copper

NASA Astrophysics Data System (ADS)

Turley, W. D.; Fensin, S. J.; Hixson, R. S.; Jones, D. R.; La Lone, B. M.; Stevens, G. D.; Thomas, S. A.; Veeser, L. R.

2018-02-01

We performed a series of systematic spall experiments on single-crystal copper in an effort to determine and isolate the effects of crystal orientation, peak stress, and unloading strain rate on the tensile spall strength. Strain rates ranging from 0.62 to 2.2 × 106 s-1 and peak shock stresses in the 5-14 GPa range, with one additional experiment near 50 GPa, were explored as part of this work. Gun-driven impactors, called flyer plates, generated flat top shocks followed by spall. This work highlights the effect of crystal anisotropy on the spall strength by showing that the spall strength decreases in the following order: [100], [110], and [111]. Over the range of stresses and strain rates explored, the spall strength of [100] copper depends strongly on both the strain rate and shock stress. Except at the very highest shock stress, the results for the [100] orientation show linear relationships between the spall strength and both the applied compressive stress and the strain rate. In addition, hydrodynamic computer code simulations of the spall experiments were performed to calculate the relationship between the strain rate near the spall plane in the target and the rate of free surface velocity release during the pullback. As expected, strain rates at the spall plane are much higher than the strain rates estimated from the free surface velocity release rate. We have begun soft recovery experiments and molecular dynamics calculations to understand the unusual recompression observed in the spall signature for [100] crystals.

Gradient Plasticity Model and its Implementation into MARMOT

DOE Office of Scientific and Technical Information (OSTI.GOV)

Barker, Erin I.; Li, Dongsheng; Zbib, Hussein M.

2013-08-01

The influence of strain gradient on deformation behavior of nuclear structural materials, such as boby centered cubic (bcc) iron alloys has been investigated. We have developed and implemented a dislocation based strain gradient crystal plasticity material model. A mesoscale crystal plasticity model for inelastic deformation of metallic material, bcc steel, has been developed and implemented numerically. Continuum Dislocation Dynamics (CDD) with a novel constitutive law based on dislocation density evolution mechanisms was developed to investigate the deformation behaviors of single crystals, as well as polycrystalline materials by coupling CDD and crystal plasticity (CP). The dislocation density evolution law in thismore » model is mechanism-based, with parameters measured from experiments or simulated with lower-length scale models, not an empirical law with parameters back-fitted from the flow curves.« less

Twin-mediated crystal growth: an enigma resolved

PubMed Central

Shahani, Ashwin J.; Gulsoy, E. Begum; Poulsen, Stefan O.; Xiao, Xianghui; Voorhees, Peter W.

2016-01-01

During crystal growth, faceted interfaces may be perturbed by defects, leading to a rich variety of polycrystalline growth forms. One such defect is the coherent Σ3 {111} twin boundary, which is widely known to catalyze crystal growth. These defects have a profound effect on the properties of many materials: for example, electron-hole recombination rates strongly depend on the character of the twin boundaries in polycrystalline Si photovoltaic cells. However, the morphology of the twinned interface during growth has long been a mystery due to the lack of four-dimensional (i.e., space and time resolved) experiments. Many controversial mechanisms have been proposed for this process, most of which lack experimental verification. Here, we probe the real-time interfacial dynamics of polycrystalline Si particles growing from an Al-Si-Cu liquid via synchrotron-based X-ray tomography. Our novel analysis of the time evolution of the interfacial normals allows us to quantify unambiguously the habit plane and grain boundary orientations during growth. This, when combined with direct measurements of the interfacial morphology provide the first confirmation of twin-mediated growth, proposed over 50 years ago. Using the insights provided by these experiments, we have developed a unified picture of the phenomena responsible for the dynamics of faceted Si growth. PMID:27346073

Twin-mediated crystal growth: an enigma resolved

NASA Astrophysics Data System (ADS)

Shahani, Ashwin J.; Gulsoy, E. Begum; Poulsen, Stefan O.; Xiao, Xianghui; Voorhees, Peter W.

2016-06-01

During crystal growth, faceted interfaces may be perturbed by defects, leading to a rich variety of polycrystalline growth forms. One such defect is the coherent Σ3 {111} twin boundary, which is widely known to catalyze crystal growth. These defects have a profound effect on the properties of many materials: for example, electron-hole recombination rates strongly depend on the character of the twin boundaries in polycrystalline Si photovoltaic cells. However, the morphology of the twinned interface during growth has long been a mystery due to the lack of four-dimensional (i.e., space and time resolved) experiments. Many controversial mechanisms have been proposed for this process, most of which lack experimental verification. Here, we probe the real-time interfacial dynamics of polycrystalline Si particles growing from an Al-Si-Cu liquid via synchrotron-based X-ray tomography. Our novel analysis of the time evolution of the interfacial normals allows us to quantify unambiguously the habit plane and grain boundary orientations during growth. This, when combined with direct measurements of the interfacial morphology provide the first confirmation of twin-mediated growth, proposed over 50 years ago. Using the insights provided by these experiments, we have developed a unified picture of the phenomena responsible for the dynamics of faceted Si growth.

Co-crystal formation between two organic solids on the surface of Titan

NASA Astrophysics Data System (ADS)

Cable, M. L.; Vu, T. H.; Maynard-Casely, H. E.; Hodyss, R. P.

2017-12-01

Laboratory experiments of Titan molecular materials, informed by modeling, can help us to understand the complex and dynamic surface processes occurring on this moon at cryogenic temperatures. We previously demonstrated that two common organic materials on Titan, ethane and benzene, form a unique and stable co-crystalline structure at Titan surface temperatures. We have now characterized a second co-crystal that is stable on Titan, this time between two solids: acetylene and ammonia. The co-crystal forms within minutes at Titan surface temperature, as evidenced by new Raman spectral features in the lattice vibration and C-H bending regions. In addition, a red shift of the C-H stretching mode suggests that the acetylene-ammonia co-crystal is stabilized by a network of C-H···N interactions. Thermal stability studies indicate that this co-crystal remains intact to >110 K, and experiments with liquid methane and ethane reveal the co-crystal to be resistant to fluvial or pluvial exposure. Non-covalently bound structures such as these co-crystals point to far more complex surface interactions than previously believed on Titan. New physical and mechanical properties (deformation, plasticity, density, etc.), differences in storage of key species (i.e., ethane versus methane), variations in surface transport and new chemical gradients can all result in diverse surface features and chemistries of astrobiological interest.

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

PubMed Central

Fratanduono, Dayne E.; Coppari, Federica; Newman, Matthew G.; Duffy, Thomas S.

2018-01-01

The high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as 10 times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ x-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-Si alloy with 7 weight % (wt %) Si adopts the hexagonal close-packed structure over the measured pressure range, whereas Fe-15wt%Si is observed in a body-centered cubic structure. This study represents the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3–Earth mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for these planets. PMID:29707632

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

DOE PAGES

Wicks, June K.; Smith, Raymond F.; Fratanduono, Dayne E.; ...

2018-04-25

In this paper, the high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as ten times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ X-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-7wt.%Si adopts the hexagonal close packed (hcp) structure over the measured pressure range, whereas Fe-15wt.%Si is observed in a body-centered cubic (bcc) structure. This study representsmore » the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3 Earth-mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for such planets.« less

Crystal structure and equation of state of Fe-Si alloys at super-Earth core conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Wicks, June K.; Smith, Raymond F.; Fratanduono, Dayne E.

In this paper, the high-pressure behavior of Fe alloys governs the interior structure and dynamics of super-Earths, rocky extrasolar planets that could be as much as ten times more massive than Earth. In experiments reaching up to 1300 GPa, we combine laser-driven dynamic ramp compression with in situ X-ray diffraction to study the effect of composition on the crystal structure and density of Fe-Si alloys, a potential constituent of super-Earth cores. We find that Fe-7wt.%Si adopts the hexagonal close packed (hcp) structure over the measured pressure range, whereas Fe-15wt.%Si is observed in a body-centered cubic (bcc) structure. This study representsmore » the first experimental determination of the density and crystal structure of Fe-Si alloys at pressures corresponding to the center of a ~3 Earth-mass terrestrial planet. Our results allow for direct determination of the effects of light elements on core radius, density, and pressures for such planets.« less

New insights into saline water evaporation from porous media: Complex interaction between evaporation rates, precipitation, and surface temperature

NASA Astrophysics Data System (ADS)

Shokri-Kuehni, Salomé M. S.; Vetter, Thomas; Webb, Colin; Shokri, Nima

2017-06-01

Understanding salt transport and deposition patterns during evaporation from porous media is important in many engineering and hydrological processes such as soil salinization, ecosystem functioning, and land-atmosphere interaction. As evaporation proceeds, salt concentration increases until it exceeds solubility limits, locally, and crystals precipitate. The interplay between transport processes, crystallization, and evaporation influences where crystallization occurs. During early stages, the precipitated salt creates an evolving porous structure affecting the evaporation kinetics. We conducted a comprehensive series of experiments to investigate how the salt concentration and precipitation influence evaporation dynamics. Our results illustrate the contribution of the evolving salt crust to the evaporative mass losses. High-resolution thermal imaging enabled us to investigate the complex temperature dynamics at the surface of precipitated salt, providing further confirmation of salt crust contribution to the evaporation. We identify different phases of saline water evaporation from porous media with the corresponding dominant mechanisms in each phase and extend the physical understanding of such processes.

Modeling of Macroscopic/Microscopic Transport and Growth Phenomena in Zeolite Crystal Solutions Under Microgravity Conditions

NASA Technical Reports Server (NTRS)

Gatsonis, Nikos A.; Alexandrou, Andreas; Shi, Hui; Ongewe, Bernard; Sacco, Albert, Jr.

1999-01-01

Crystals grown from liquid solutions have important industrial applications. Zeolites, for instance, a class of crystalline aluminosilicate materials, form the backbone of the chemical process industry worldwide, as they are used as adsorbents and catalysts. Many of the phenomena associated with crystal growth processes are not well understood due to complex microscopic and macroscopic interactions. Microgravity could help elucidate these phenomena and allow the control of defect locations, concentration, as well as size of crystals. Microgravity in an orbiting spacecraft could help isolate the possible effects of natural convection (which affects defect formation) and minimize sedimentation. In addition, crystals will stay essentially suspended in the nutrient pool under a diffusion-limited growth condition. This is expected to promote larger crystals by allowing a longer residence time in a high-concentration nutrient field. Among other factors, the crystal size distribution depends on the nucleation rate and crystallization. These two are also related to the "gel" polymerization/depolymerization rate. Macroscopic bulk mass and flow transport and especially gravity, force the crystals down to the bottom of the reactor, thus forming a sedimentation layer. In this layer, the growth rate of the crystals slows down as crystals compete for a limited amount of nutrients. The macroscopic transport phenomena under certain conditions can, however, enhance the nutrient supply and therefore, accelerate crystal growth. Several zeolite experiments have been performed in space with mixed results. The results from our laboratory have indicated an enhancement in size of 30 to 70 percent compared to the best ground based controls, and a reduction of lattice defects in many of the space grown crystals. Such experiments are difficult to interpret, and cannot be easily used to derive empirical or other laws since many physical parameters are simultaneously involved in the process. At the same time, however, there is increased urgency to develop such an understanding in order to more accurately quantify the process. In order to better understand the results obtained from our prior space experiments, and design future experiments, a detailed fluid dynamic model simulating the crystal growth mechanism is required. This will not only add to the fundamental knowledge on the crystallization of zeolites, but also be useful in predicting the limits of size and growth of these important industrial materials. Our objective is to develop macro/microscopic theoretical and computational models to study the effect of transport phenomena in the growth of crystals grown in solutions. Our effort has concentrated so far in the development of separate macroscopic and microscopic models. The major highlights of our accomplishments are described.

Mesoscale martensitic transformation in single crystals of topological defects

PubMed Central

Martínez-González, José A.; Ramírez-Hernández, Abelardo; Zhou, Ye; Sadati, Monirosadat; Zhang, Rui; Nealey, Paul F.; de Pablo, Juan J.

2017-01-01

Liquid-crystal blue phases (BPs) are highly ordered at two levels. Molecules exhibit orientational order at nanometer length scales, while chirality leads to ordered arrays of double-twisted cylinders over micrometer scales. Past studies of polycrystalline BPs were challenged by the existence of grain boundaries between randomly oriented crystalline nanodomains. Here, the nucleation of BPs is controlled with precision by relying on chemically nanopatterned surfaces, leading to macroscopic single-crystal BP specimens where the dynamics of mesocrystal formation can be directly observed. Theory and experiments show that transitions between two BPs having a different network structure proceed through local reorganization of the crystalline array, without diffusion of the double-twisted cylinders. In solid crystals, martensitic transformations between crystal structures involve the concerted motion of a few atoms, without diffusion. The transformation between BPs, where crystal features arise in the submicron regime, is found to be martensitic in nature when one considers the collective behavior of the double-twist cylinders. Single-crystal BPs are shown to offer fertile grounds for the study of directed crystal nucleation and the controlled growth of soft matter. PMID:28874557

A Rationale for System-Dependent Advantages and Disadvantages of Solution Crystal Growth at Low Gravity

NASA Technical Reports Server (NTRS)

Rosenberger, Franz; Vekilov, Peter G.; Lin, Hong; Alexander, J. Iwan D.

1997-01-01

Protein crystallization experiments at reduced gravity have yielded crystals that, depending on the specific material, are either superior or inferior in their structural perfection compared to counterparts grown at normal gravity. A reduction of the crystals' quality due to their growth at low gravity cannot be understood from existing models. Our experimental investigations of the ground-based crystallization of the protein lysozyme have revealed pronounced unsteady growth layer dynamics and associated defect formation under steady external conditions. Through scaling analysis and numerical simulations we show that the observed fluctuations originate from the coupling of bulk transport with non-linear interface kinetics under mixed kinetics-transport control of the growth rate. The amplitude of the fluctuations is smallest when either transport or interfacial kinetics dominate the control of the crystallization process. Thus, depending on the specific system, crystal quality may be improved by either enhancing or suppressing the transport in the solution. These considerations provide, for the first time, a material-dependent rationale for the advantages, as well as the disadvantages, of reduced gravity for (protein) crystallization.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Xiao; Martínez-González, José A.; Hernández-Ortiz, Juan P.

Liquid crystal blue phases (BPs) are highly ordered at two levels. Molecules exhibit orientational order at nanometer length scales, while chirality leads to ordered arrays of doubletwisted cylinders over micrometer scales. Past studies of polycrystalline BPs were challenged by grain boundaries between randomly oriented crystalline nanodomains. Here, the nucleation of BPs is controlled with considerable precision by relying on chemically nano-patterned surfaces, leading to macroscopic single-crystal BP specimens where the dynamics of meso-crystal formation can be directly observed. Theory and experiments show that transitions between two BPs having a different network structure proceed through local re-organization of the crystalline array,more » without diffusion of the double twisted cylinders. In solid crystals, martensitic transformations between crystal structures involve the concerted motion of a few atoms, without diffusion. The transformation between BPs, where crystal features arise in the sub-micron regime, is found to be martensitic in nature, with the diffusion-less feature associated to the collective behavior of the double twist cylinders. Single-crystal BPs are shown to offer fertile grounds for the study of directed crystal-nucleation and the controlled growth of soft matter.« less

The Universal Multizone Crystallizator (UMC) Furnace: An International Cooperative Agreement

NASA Technical Reports Server (NTRS)

Watring, D. A.; Su, C.-H.; Gillies, D.; Roosz, T.; Babcsan, N.

1996-01-01

The Universal Multizone Crystallizator (UMC) is a special apparatus for crystal growth under terrestrial and microgravity conditions. The use of twenty-five zones allows the UMC to be used for several normal freezing growth techniques. The thermal profile is electronically translated along the stationary sample by systematically reducing the power to the control zones. Elimination of mechanical translation devices increases the systems reliability while simultaneously reducing the size and weight. This paper addresses the UMC furnace design, sample cartridge and typical thermal profiles and corresponding power requirements necessary for the dynamic gradient freeze crystal growth technique. Results from physical vapor transport and traveling heater method crystal growth experiments are also discussed.

Structure stability of HKUST-1 towards water and ethanol and their effect on its CO2 capture properties.

PubMed

Álvarez, J Raziel; Sánchez-González, Elí; Pérez, Eric; Schneider-Revueltas, Emilia; Martínez, Ana; Tejeda-Cruz, Adriana; Islas-Jácome, Alejandro; González-Zamora, Eduardo; Ibarra, Ilich A

2017-07-18

Water and ethanol stabilities of the crystal structure of the Cu-based metal-organic framework (MOF) HKUST-1 have been investigated. Vapour (water and ethanol) sorption isotherms and cyclability were measured by a dynamic strategy. The ethanol sorption capacity of HKUST-1 at 303 K remained unchanged contrasting water sorption (which decreased along with the sorption experiment time). Considering the binding energy of each sorbate with the open Cu(ii) sites, obtained by the use of diffusion coefficients, we showed the superior crystal stability of the HKUST-1 framework towards ethanol. Finally, a small quantity of ethanol (pre-adsorbed) slightly enhanced CO 2 capture without crystal structure degradation.

Effect of the Crystal Environment on Side-Chain Conformational Dynamics in Cyanovirin-N Investigated through Crystal and Solution Molecular Dynamics Simulations

PubMed Central

Ahlstrom, Logan S.; Vorontsov, Ivan I.; Shi, Jun; Miyashita, Osamu

2017-01-01

Side chains in protein crystal structures are essential for understanding biochemical processes such as catalysis and molecular recognition. However, crystal packing could influence side-chain conformation and dynamics, thus complicating functional interpretations of available experimental structures. Here we investigate the effect of crystal packing on side-chain conformational dynamics with crystal and solution molecular dynamics simulations using Cyanovirin-N as a model system. Side-chain ensembles for solvent-exposed residues obtained from simulation largely reflect the conformations observed in the X-ray structure. This agreement is most striking for crystal-contacting residues during crystal simulation. Given the high level of correspondence between our simulations and the X-ray data, we compare side-chain ensembles in solution and crystal simulations. We observe large decreases in conformational entropy in the crystal for several long, polar and contacting residues on the protein surface. Such cases agree well with the average loss in conformational entropy per residue upon protein folding and are accompanied by a change in side-chain conformation. This finding supports the application of surface engineering to facilitate crystallization. Our simulation-based approach demonstrated here with Cyanovirin-N establishes a framework for quantitatively comparing side-chain ensembles in solution and in the crystal across a larger set of proteins to elucidate the effect of the crystal environment on protein conformations. PMID:28107510

Effect of the Crystal Environment on Side-Chain Conformational Dynamics in Cyanovirin-N Investigated through Crystal and Solution Molecular Dynamics Simulations.

PubMed

Ahlstrom, Logan S; Vorontsov, Ivan I; Shi, Jun; Miyashita, Osamu

2017-01-01

Side chains in protein crystal structures are essential for understanding biochemical processes such as catalysis and molecular recognition. However, crystal packing could influence side-chain conformation and dynamics, thus complicating functional interpretations of available experimental structures. Here we investigate the effect of crystal packing on side-chain conformational dynamics with crystal and solution molecular dynamics simulations using Cyanovirin-N as a model system. Side-chain ensembles for solvent-exposed residues obtained from simulation largely reflect the conformations observed in the X-ray structure. This agreement is most striking for crystal-contacting residues during crystal simulation. Given the high level of correspondence between our simulations and the X-ray data, we compare side-chain ensembles in solution and crystal simulations. We observe large decreases in conformational entropy in the crystal for several long, polar and contacting residues on the protein surface. Such cases agree well with the average loss in conformational entropy per residue upon protein folding and are accompanied by a change in side-chain conformation. This finding supports the application of surface engineering to facilitate crystallization. Our simulation-based approach demonstrated here with Cyanovirin-N establishes a framework for quantitatively comparing side-chain ensembles in solution and in the crystal across a larger set of proteins to elucidate the effect of the crystal environment on protein conformations.

Doubled heterogeneous crystal nucleation in sediments of hard sphere binary-mass mixtures

NASA Astrophysics Data System (ADS)

Löwen, Hartmut; Allahyarov, Elshad

2011-10-01

Crystallization during the sedimentation process of a binary colloidal hard spheres mixture is explored by Brownian dynamics computer simulations. The two species are different in buoyant mass but have the same interaction diameter. Starting from a completely mixed system in a finite container, gravity is suddenly turned on, and the crystallization process in the sample is monitored. If the Peclet numbers of the two species are both not too large, crystalline layers are formed at the bottom of the cell. The composition of lighter particles in the sedimented crystal is non-monotonic in the altitude: it is first increasing, then decreasing, and then increasing again. If one Peclet number is large and the other is small, we observe the occurrence of a doubled heterogeneous crystal nucleation process. First, crystalline layers are formed at the bottom container wall which are separated from an amorphous sediment. At the amorphous-fluid interface, a secondary crystal nucleation of layers is identified. This doubled heterogeneous nucleation can be verified in real-space experiments on colloidal mixtures.

Effect of magnetic field on the phase transition in a dusty plasma

NASA Astrophysics Data System (ADS)

Jaiswal, S.; Hall, T.; LeBlanc, S.; Mukherjee, R.; Thomas, E.

2017-11-01

The formation of a self-consistent crystalline structure is a well-known phenomenon in complex plasmas. In most experiments, the pressure and rf power are the main controlling parameters in determining the phase of the system. We have studied the effect of the externally applied magnetic field on the configuration of plasma crystals, suspended in the sheath of a radio-frequency discharge using the Magnetized Dusty Plasma Experiment device. Experiments are performed at a fixed pressure and rf power where a crystalline structure is formed within a confining ring. The magnetic field is then increased from 0 to 1.28 T. We report on the breakdown of the crystalline structure with the increasing magnetic field. The magnetic field affects the dynamics of the plasma particles and first leads to a rotation of the crystal. At a higher magnetic field, there is a radial variation (shear) in the angular velocity of the moving particles which we believe to lead to the melting of the crystal. This melting is confirmed by evaluating the variation of the pair correlation function as a function of magnetic field.

Demonstration of simultaneous experiments using thin crystal multiplexing at the Linac Coherent Light Source

DOE PAGES

Feng, Y.; Alonso-Mori, R.; Barends, T. R. M.; ...

2015-04-10

Multiplexing of the Linac Coherent Light Source beam was demonstrated for hard X-rays by spectral division using a near-perfect diamond thin-crystal monochromator operating in the Bragg geometry. The wavefront and coherence properties of both the reflected and transmitted beams were well preserved, thus allowing simultaneous measurements at two separate instruments. In this report, the structure determination of a prototypical protein was performed using serial femtosecond crystallography simultaneously with a femtosecond time-resolved XANES studies of photoexcited spin transition dynamics in an iron spin-crossover system. The results of both experiments using the multiplexed beams are similar to those obtained separately, using amore » dedicated beam, with no significant differences in quality.« less

Evaluating scintillator performance in time-resolved hard X-ray studies at synchrotron light sources.

PubMed

Rutherford, Michael E; Chapman, David J; White, Thomas G; Drakopoulos, Michael; Rack, Alexander; Eakins, Daniel E

2016-05-01

The short pulse duration, small effective source size and high flux of synchrotron radiation is ideally suited for probing a wide range of transient deformation processes in materials under extreme conditions. In this paper, the challenges of high-resolution time-resolved indirect X-ray detection are reviewed in the context of dynamic synchrotron experiments. In particular, the discussion is targeted at two-dimensional integrating detector methods, such as those focused on dynamic radiography and diffraction experiments. The response of a scintillator to periodic synchrotron X-ray excitation is modelled and validated against experimental data collected at the Diamond Light Source (DLS) and European Synchrotron Radiation Facility (ESRF). An upper bound on the dynamic range accessible in a time-resolved experiment for a given bunch separation is calculated for a range of scintillators. New bunch structures are suggested for DLS and ESRF using the highest-performing commercially available crystal LYSO:Ce, allowing time-resolved experiments with an interframe time of 189 ns and a maximum dynamic range of 98 (6.6 bits).

Evaluating scintillator performance in time-resolved hard X-ray studies at synchrotron light sources

PubMed Central

Rutherford, Michael E.; Chapman, David J.; White, Thomas G.; Drakopoulos, Michael; Rack, Alexander; Eakins, Daniel E.

2016-01-01

The short pulse duration, small effective source size and high flux of synchrotron radiation is ideally suited for probing a wide range of transient deformation processes in materials under extreme conditions. In this paper, the challenges of high-resolution time-resolved indirect X-ray detection are reviewed in the context of dynamic synchrotron experiments. In particular, the discussion is targeted at two-dimensional integrating detector methods, such as those focused on dynamic radiography and diffraction experiments. The response of a scintillator to periodic synchrotron X-ray excitation is modelled and validated against experimental data collected at the Diamond Light Source (DLS) and European Synchrotron Radiation Facility (ESRF). An upper bound on the dynamic range accessible in a time-resolved experiment for a given bunch separation is calculated for a range of scintillators. New bunch structures are suggested for DLS and ESRF using the highest-performing commercially available crystal LYSO:Ce, allowing time-resolved experiments with an interframe time of 189 ns and a maximum dynamic range of 98 (6.6 bits). PMID:27140147

Assessing Mesoscale Material Response via High-Resolution Line-Imaging VISAR

NASA Astrophysics Data System (ADS)

Furnish, M. D.; Trott, W. M.; Mason, J.; Podsednik, J.; Reinhart, W. D.; Hall, C.

2004-07-01

Of special promise for providing dynamic mesoscale response data is the line-imaging VISAR, an instrument for providing spatially resolved velocity histories in dynamic experiments. We have prepared a line-imaging VISAR system capable of spatial resolution in the 10 - 20 micron range. We are applying this instrument to selected experiments on a compressed gas gun, chosen to provide initial data for several problems of interest, including: (1) pore-collapse in single-crystal copper (70 micron diameter hole; 2 different versions); and (2) response of a welded joint in dissimilar materials (Ta, Nb) to ramp loading relative to that of a compression joint.

Cloud chamber experiments on the origin of ice crystal complexity in cirrus clouds

NASA Astrophysics Data System (ADS)

Schnaiter, Martin; Järvinen, Emma; Vochezer, Paul; Abdelmonem, Ahmed; Wagner, Robert; Jourdan, Olivier; Mioche, Guillaume; Shcherbakov, Valery N.; Schmitt, Carl G.; Tricoli, Ugo; Ulanowski, Zbigniew; Heymsfield, Andrew J.

2016-04-01

This study reports on the origin of small-scale ice crystal complexity and its influence on the angular light scattering properties of cirrus clouds. Cloud simulation experiments were conducted at the AIDA (Aerosol Interactions and Dynamics in the Atmosphere) cloud chamber of the Karlsruhe Institute of Technology (KIT). A new experimental procedure was applied to grow and sublimate ice particles at defined super- and subsaturated ice conditions and for temperatures in the -40 to -60 °C range. The experiments were performed for ice clouds generated via homogeneous and heterogeneous initial nucleation. Small-scale ice crystal complexity was deduced from measurements of spatially resolved single particle light scattering patterns by the latest version of the Small Ice Detector (SID-3). It was found that a high crystal complexity dominates the microphysics of the simulated clouds and the degree of this complexity is dependent on the available water vapor during the crystal growth. Indications were found that the small-scale crystal complexity is influenced by unfrozen H2SO4 / H2O residuals in the case of homogeneous initial ice nucleation. Angular light scattering functions of the simulated ice clouds were measured by the two currently available airborne polar nephelometers: the polar nephelometer (PN) probe of Laboratoire de Métérologie et Physique (LaMP) and the Particle Habit Imaging and Polar Scattering (PHIPS-HALO) probe of KIT. The measured scattering functions are featureless and flat in the side and backward scattering directions. It was found that these functions have a rather low sensitivity to the small-scale crystal complexity for ice clouds that were grown under typical atmospheric conditions. These results have implications for the microphysical properties of cirrus clouds and for the radiative transfer through these clouds.

Faithful Solid State Optical Memory with Dynamically Decoupled Spin Wave Storage

NASA Astrophysics Data System (ADS)

Lovrić, Marko; Suter, Dieter; Ferrier, Alban; Goldner, Philippe

2013-07-01

We report a high fidelity optical memory in which dynamical decoupling is used to extend the storage time. This is demonstrated in a rare-earth doped crystal in which optical coherences were transferred to nuclear spin coherences and then protected against environmental noise by dynamical decoupling, leading to storage times of up to 4.2 ms. An interference experiment shows that relative phases of input pulses are preserved through the whole storage and retrieval process with a visibility ≈1, demonstrating the usefulness of dynamical decoupling for extending the storage time of quantum memories. We also show that dynamical decoupling sequences insensitive to initial spin coherence increase retrieval efficiency.

Faithful solid state optical memory with dynamically decoupled spin wave storage.

PubMed

Lovrić, Marko; Suter, Dieter; Ferrier, Alban; Goldner, Philippe

2013-07-12

We report a high fidelity optical memory in which dynamical decoupling is used to extend the storage time. This is demonstrated in a rare-earth doped crystal in which optical coherences were transferred to nuclear spin coherences and then protected against environmental noise by dynamical decoupling, leading to storage times of up to 4.2 ms. An interference experiment shows that relative phases of input pulses are preserved through the whole storage and retrieval process with a visibility ≈1, demonstrating the usefulness of dynamical decoupling for extending the storage time of quantum memories. We also show that dynamical decoupling sequences insensitive to initial spin coherence increase retrieval efficiency.

Intercomparison of cloud model simulations of Arctic mixed-phase boundary layer clouds observed during SHEBA/FIRE-ACE

DOE Office of Scientific and Technical Information (OSTI.GOV)

Morrison, H.; Zuidema, Paquita; Ackerman, Andrew

2011-06-16

An intercomparison of six cloud-resolving and large-eddy simulation models is presented. This case study is based on observations of a persistent mixed-phase boundary layer cloud gathered on 7 May, 1998 from the Surface Heat Budget of Arctic Ocean (SHEBA) and First ISCCP Regional Experiment - Arctic Cloud Experiment (FIRE-ACE). Ice nucleation is constrained in the simulations in a way that holds the ice crystal concentration approximately fixed, with two sets of sensitivity runs in addition to the baseline simulations utilizing different specified ice nucleus (IN) concentrations. All of the baseline and sensitivity simulations group into two distinct quasi-steady states associatedmore » with either persistent mixed-phase clouds or all-ice clouds after the first few hours of integration, implying the existence of multiple equilibria. These two states are associated with distinctly different microphysical, thermodynamic, and radiative characteristics. Most but not all of the models produce a persistent mixed-phase cloud qualitatively similar to observations using the baseline IN/crystal concentration, while small increases in the IN/crystal concentration generally lead to rapid glaciation and conversion to the all-ice state. Budget analysis indicates that larger ice deposition rates associated with increased IN/crystal concentrations have a limited direct impact on dissipation of liquid in these simulations. However, the impact of increased ice deposition is greatly enhanced by several interaction pathways that lead to an increased surface precipitation flux, weaker cloud top radiative cooling and cloud dynamics, and reduced vertical mixing, promoting rapid glaciation of the mixed-phase cloud for deposition rates in the cloud layer greater than about 1-2x10-5 g kg-1 s-1. These results indicate the critical importance of precipitation-radiative-dynamical interactions in simulating cloud phase, which have been neglected in previous fixed-dynamical parcel studies of the cloud phase parameter space. Large sensitivity to the IN/crystal concentration also suggests the need for improved understanding of ice nucleation and its parameterization in models.« less

Predictions of Crystal Structures from First Principles

DTIC Science & Technology

2007-06-01

RDX crystal in hoped that the problem could be resolved by the molecular dynamics simulations . The fully ab initio development of density functional... Molecular Dynamics Simulations of RDX i.e., without any use of experimental results (except that Crystal the geometry of monomers was derived from X-ray...applied in molecular dynamics simulations of the RDX system, due to its size, is intractable by any high-level ab crystal. We performed isothermal

Modeling of PCG fluid dynamics: Salient results

NASA Technical Reports Server (NTRS)

Ramachandran, N.

1993-01-01

Materials processing in space-based laboratories has already yielded higher quality crystals during previous space flights, and opportunities for several fluids experiments are anticipated during the extended duration missions planned for the future. Crystal growth in space benefits not only from its reduced gravity environment but also from the absence of the hydrostatic pressure which assists certain crystal growth and refinement methods. Gravity-driven phenomena are thus reduced in strength, and a purely diffusive fluid's behavior can be attained. In addition, past materials science experiments have shown that microgravity can also help produce larger crystals. While gravity-related effects are definitely curtailed in space, they are nevertheless present to some degree due to the acceleration environment onboard the spacecraft. This residual acceleration level is comprised of quasi-steady, oscillatory, and transient components, and is caused by a variety of mechanisms. For example, gravity gradient forces produce low frequency disturbances, and the operation of machinery, control thrusters, solar panels, human activity, etc. contribute to higher frequency accelerations. These disturbances are collectively referred to as g-jitter, and they can be deleterious to certain experiments where the minimization of the acceleration level is important. Advanced vibration isolation techniques can be utilized to actively filter out some of the detrimental frequencies and help in obtaining optimum results. However, the successful application of this technology requires the detailed analysis of candidate fluids experiments to gauge their response to g-jitter and to determine their acceleration sensitivities. Several crystal growth experiments in the Protein Crystal Growth (PCG) area, besides others, are expected to be carried out on future shuttle flights and on Space Station Freedom. The need for vibration isolation systems or components for microgravity science experiments can be expected to grow as experiments and available hardware becomes more complex. This technology will also find increased application as the science community develops an awareness of their specific needs relative to the environment available in manned space missions. Vibration isolation research strives to develop a microgravity environment requirement that defines tolerance limits on the allowable g-level, and provides the required technology to achieve it. This effort will assist in establishing the tolerable acceleration levels for specific fluids experiments. The primary effort is directed towards modeling PCG and the approach undertaken for this investigation is outlined. The objectives of this research are: (1) to computationally determine vibration sensitivity of protein crystal growth experiments; (2) determine if these experiments can benefit from vibration isolation techniques; and (3) provide realistic requirements for vibration isolation technology.

Role of syn-eruptive plagioclase disequilibrium crystallization in basaltic magma ascent dynamics.

PubMed

La Spina, G; Burton, M; De' Michieli Vitturi, M; Arzilli, F

2016-12-12

Timescales of magma ascent in conduit models are typically assumed to be much longer than crystallization and gas exsolution for basaltic eruptions. However, it is now recognized that basaltic magmas may rise fast enough for disequilibrium processes to play a key role on the ascent dynamics. The quantification of the characteristic times for crystallization and exsolution processes are fundamental to our understanding of such disequilibria and ascent dynamics. Here we use observations from Mount Etna's 2001 eruption and a magma ascent model to constrain timescales for crystallization and exsolution processes. Our results show that plagioclase reaches equilibrium in 1-2 h, whereas ascent times were <1 h. Using these new constraints on disequilibrium plagioclase crystallization we also reproduce observed crystal abundances for different basaltic eruptions. The strong relation between magma ascent rate and disequilibrium crystallization and exsolution plays a key role in controlling eruption dynamics in basaltic volcanism.

Role of syn-eruptive plagioclase disequilibrium crystallization in basaltic magma ascent dynamics

PubMed Central

La Spina, G.; Burton, M.; de' Michieli Vitturi, M.; Arzilli, F.

2016-01-01

Timescales of magma ascent in conduit models are typically assumed to be much longer than crystallization and gas exsolution for basaltic eruptions. However, it is now recognized that basaltic magmas may rise fast enough for disequilibrium processes to play a key role on the ascent dynamics. The quantification of the characteristic times for crystallization and exsolution processes are fundamental to our understanding of such disequilibria and ascent dynamics. Here we use observations from Mount Etna's 2001 eruption and a magma ascent model to constrain timescales for crystallization and exsolution processes. Our results show that plagioclase reaches equilibrium in 1–2 h, whereas ascent times were <1 h. Using these new constraints on disequilibrium plagioclase crystallization we also reproduce observed crystal abundances for different basaltic eruptions. The strong relation between magma ascent rate and disequilibrium crystallization and exsolution plays a key role in controlling eruption dynamics in basaltic volcanism. PMID:27941750

Compact Conformations of Human Protein Disulfide Isomerase

PubMed Central

Cui, Lei; Ding, Xiang; Niu, Lili; Yang, Fuquan; Wang, Chao; Wang, Chih-chen; Lou, Jizhong

2014-01-01

Protein disulfide isomerase (PDI) composed of four thioredoxin-like domains a, b, b', and a', is a key enzyme catalyzing oxidative protein folding in the endoplasmic reticulum. Large scale molecular dynamics simulations starting from the crystal structures of human PDI (hPDI) in the oxidized and reduced states were performed. The results indicate that hPDI adopts more compact conformations in solution than in the crystal structures, which are stabilized primarily by inter-domain interactions, including the salt bridges between domains a and b' observed for the first time. A prominent feature of the compact conformations is that the two catalytic domains a and a' can locate close enough for intra-molecular electron transfer, which was confirmed by the characterization of an intermediate with a disulfide between the two domains. Mutations, which disrupt the inter-domain interactions, lead to decreased reductase activity of hPDI. Our molecular dynamics simulations and biochemical experiments reveal the intrinsic conformational dynamics of hPDI and its biological impact. PMID:25084354

Observation of sagittal X-ray diffraction by surface acoustic waves in Bragg geometry.

PubMed

Vadilonga, Simone; Zizak, Ivo; Roshchupkin, Dmitry; Evgenii, Emelin; Petsiuk, Andrei; Leitenberger, Wolfram; Erko, Alexei

2017-04-01

X-ray Bragg diffraction in sagittal geometry on a Y-cut langasite crystal (La 3 Ga 5 SiO 14 ) modulated by Λ = 3 µm Rayleigh surface acoustic waves was studied at the BESSY II synchrotron radiation facility. Owing to the crystal lattice modulation by the surface acoustic wave diffraction, satellites appear. Their intensity and angular separation depend on the amplitude and wavelength of the ultrasonic superlattice. Experimental results are compared with the corresponding theoretical model that exploits the kinematical diffraction theory. This experiment shows that the propagation of the surface acoustic waves creates a dynamical diffraction grating on the crystal surface, and this can be used for space-time modulation of an X-ray beam.

Observation of sagittal X-ray diffraction by surface acoustic waves in Bragg geometry1

PubMed Central

Vadilonga, Simone; Zizak, Ivo; Roshchupkin, Dmitry; Evgenii, Emelin; Petsiuk, Andrei; Leitenberger, Wolfram; Erko, Alexei

2017-01-01

X-ray Bragg diffraction in sagittal geometry on a Y-cut langasite crystal (La3Ga5SiO14) modulated by Λ = 3 µm Rayleigh surface acoustic waves was studied at the BESSY II synchrotron radiation facility. Owing to the crystal lattice modulation by the surface acoustic wave diffraction, satellites appear. Their intensity and angular separation depend on the amplitude and wavelength of the ultrasonic superlattice. Experimental results are compared with the corresponding theoretical model that exploits the kinematical diffraction theory. This experiment shows that the propagation of the surface acoustic waves creates a dynamical diffraction grating on the crystal surface, and this can be used for space–time modulation of an X-ray beam. PMID:28381976

Screening and Characterization of Hydrate Forms of T-3256336, a Novel Inhibitor of Apoptosis (IAP) Protein Antagonist.

PubMed

Takeuchi, Shoko; Kojima, Takashi; Hashimoto, Kentaro; Saito, Bunnai; Sumi, Hiroyuki; Ishikawa, Tomoyasu; Ikeda, Yukihiro

2015-01-01

Different crystal packing of hydrates from anhydrate crystals leads to different physical properties, such as solubility and stability. Investigation of the potential of varied hydrate formation, and understanding the stability in an anhydrous/hydrate system, are crucial to prevent an undesired transition during the manufacturing process and storage. Only one anhydrous form of T-3256336, a novel inhibitor of apoptosis (IAP) protein antagonist, was discovered during synthesis, and no hydrate form has been identified. In this study, we conducted hydrate screening such as dynamic water vapor sorption/desorption (DVS), and the slurry experiment, and characterized the solid-state properties of anhydrous/hydrate forms to determine the most desirable crystalline form for development. New hydrate forms, both mono-hydrate and hemi-hydrate forms, were discovered as a result of this hydrate screening. The characterization of two new hydrate forms was conducted, and the anhydrous form was determined to be the most desirable development form of T-3256336 in terms of solid-state stability. In addition, the stability of the anhydrous form was investigated using the water content and temperature controlled slurry experiment to obtain the desirable crystal form in the crystallization process. The water content regions of the stable phase of the desired form, the anhydrous form, were identified for the cooling crystallization process.

Dust dynamics and diagnostic applications in quasi-neutral plasmas and magnetic fusion

NASA Astrophysics Data System (ADS)

Wang, Zhehui; Ticos, Catalin M.; Si, Jiahe; Delzanno, Gian Luca; Lapenta, Gianni; Wurden, Glen

2007-11-01

Little is known about dust dynamics in highly ionized quasi-neutral plasmas with ca. 1.0 e+20 per cubic meter density and ion temperature at a few eV and above, including in magnetic fusion. For example, dust motion in fusion, better known as UFO's, has been observed since 1980's but not explained. Solid understanding of dust dynamics is also important to International Thermonuclear Experimental Reactor (ITER) because of concerns about safety and dust contamination of fusion core. Compared with well studied strongly-coupled dusty plasma regime, new physics may arise in the higher density quasi-neutral plasma regime because of at least four orders of magnitude higher density and two orders of magnitude hotter ion temperature. Our recent laboratory experiments showed that plasma-flow drag force dominates over other forces in a quasi-neutral flowing plasma. In contrast, delicate balance among different forces in dusty plasma has led to many unique phenomena, in particular, the formation of dust crystal. Based on our experiments, we argue that 1) dust crystal will not form in the highly ionized plasmas with flows; 2) the UFO's are moving dust dragged by plasma flows; 3) dust can be used to measure plasma flow. Two diagnostic applications using dust for laboratory quasi-neutral plasmas and magnetic fusion will also be presented.

Dynamic Light Scattering Study of Inhibition of Nucleation and Growth of Hydroxyapatite Crystals by Osteopontin

PubMed Central

de Bruyn, John R.; Goiko, Maria; Mozaffari, Maryam; Bator, Daniel; Dauphinee, Ron L.; Liao, Yinyin; Flemming, Roberta L.; Bramble, Michael S.; Hunter, Graeme K.; Goldberg, Harvey A.

2013-01-01

We study the effect of isoforms of osteopontin (OPN) on the nucleation and growth of crystals from a supersaturated solution of calcium and phosphate ions. Dynamic light scattering is used to monitor the size of the precipitating particles and to provide information about their concentration. At the ion concentrations studied, immediate precipitation was observed in control experiments with no osteopontin in the solution, and the size of the precipitating particles increased steadily with time. The precipitate was identified as hydroxyapatite by X-ray diffraction. Addition of native osteopontin (nOPN) extracted from rat bone caused a delay in the onset of precipitation and reduced the number of particles that formed, but the few particles that did form grew to a larger size than in the absence of the protein. Recombinant osteopontin (rOPN), which lacks phosphorylation, caused no delay in initial calcium phosphate precipitation but severely slowed crystal growth, suggesting that rOPN inhibits growth but not nucleation. rOPN treated with protein kinase CK2 to phosphorylate the molecule (p-rOPN) produced an effect similar to that of nOPN, but at higher protein concentrations and to a lesser extent. These results suggest that phosphorylations are critical to OPN’s ability to inhibit nucleation, whereas the growth of the hydroxyapatite crystals is effectively controlled by the highly acidic OPN polypeptide. This work also demonstrates that dynamic light scattering can be a powerful tool for delineating the mechanism of protein modulation of mineral formation. PMID:23457612

Dynamic Failure Processes Under Confining Stress in AlON, a Transparent Polycrystalline Ceramic

DTIC Science & Technology

2009-09-01

in a prismatic specimen along one of the three specimen axes, the dynamic loading is imposed (using MKB) along the second specimen axis and the third ...AlON are generally comparable to those of α-Al2O3. Owing to its optically isotropic cubic crystal structure, fully dense, polycrystalline bodies can...illustrated in indentation experiments on Al2O3 [46]) or under tribological loading conditions. During indentation, the region beneath the indenter is

Dynamic compression of synthetic diamond windows (final report for LDRD project 93531).

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dolan, Daniel H.,

2008-09-01

Diamond is an attractive dynamic compression window for many reasons: high elastic limit,large mechanical impedance, and broad transparency range. Natural diamonds, however, aretoo expensive to be used in destructive experiments. Chemical vapor deposition techniquesare now able to produce large single-crystal windows, opening up many potential dynamiccompression applications. This project studied the behavior of synthetic diamond undershock wave compression. The results suggest that synthetic diamond could be a usefulwindow in this field, though complete characterization proved elusive.3

Growth of benzil crystals by vertical dynamic gradient freeze technique in a transparent furnace

NASA Astrophysics Data System (ADS)

Lan, C. W.; Song, C. R.

1997-09-01

The vertical dynamic gradient freeze technique using a transparent furnace was applied to the growth of benzil single crystals. A flat-bottom ampoule with a <0001> seed was used for growth. During crystal growth, dynamic heating profiles were controlled through a computer, and the growth interface was recorded by a CCD camera. Computer simulation was also conducted, and the calculated convex interface and dynamic growth rate were consistent with the observed ones for various growth conditions. Conditions for growing single crystals were also determined, and they were mainly limited by constitutional supercooling. As the grown crystals were clear in appearance, their optical absorption spectra were insensitive to growth conditions and post-annealing.

Pair creation, motion, and annihilation of topological defects in two-dimensional nematic liquid crystals

NASA Astrophysics Data System (ADS)

Cortese, Dario; Eggers, Jens; Liverpool, Tanniemola B.

2018-02-01

We present a framework for the study of disclinations in two-dimensional active nematic liquid crystals and topological defects in general. The order tensor formalism is used to calculate exact multiparticle solutions of the linearized static equations inside a planar uniformly aligned state so that the total charge has to vanish. Topological charge conservation then requires that there is always an equal number of q =1 /2 and q =-1 /2 charges. Starting from a set of hydrodynamic equations, we derive a low-dimensional dynamical system for the parameters of the static solutions, which describes the motion of a half-disclination pair or of several pairs. Within this formalism, we model defect production and annihilation, as observed in experiments. Our dynamics also provide an estimate for the critical density at which production and annihilation rates are balanced.

Structural discrimination via density functional theory and lattice dynamics: Monoclinic Mg2NiH4

NASA Astrophysics Data System (ADS)

Herbst, J. F.; Hector, L. G., Jr.

2009-04-01

Two distinct crystal structures for the monoclinic, low-temperature phase of Mg2NiH4 , which we designate as LTI and LTII, are available in the published literature. We demonstrate that density functional theory and lattice dynamics can easily identify LTII as the preferable structure at two levels of inquiry. First, enthalpies of formation ΔH calculated using three different forms for the exchange-correlation energy functional are in better agreement with experiment for LTII. Second, the phonon spectrum calculated for LTII contains no anomalies while that for LTI exhibits a variety of soft modes. By analyzing the soft modes in LTI as well as those we find for the known CaMgNiH4 structure with Ca replaced by Mg we derive a crystal structure that closely approximates LTII.

Understanding the importance of the temperature dependence of viscosity on the crystallization dynamics in the Ge2Sb2Te5 phase-change material

NASA Astrophysics Data System (ADS)

Aladool, A.; Aziz, M. M.; Wright, C. D.

2017-06-01

The crystallization dynamics in the phase-change material Ge2Sb2Te5 is modelled using the more detailed Master equation method over a wide range of heating rates commensurate with published ultrafast calorimetry experiments. Through the attachment and detachment of monomers, the Master rate equation naturally traces nucleation and growth of crystallites with temperature history to calculate the transient distribution of cluster sizes in the material. Both the attachment and detachment rates in this theory are strong functions of viscosity, and thus, the value of viscosity and its dependence on temperature significantly affect the crystallization process. In this paper, we use the physically realistic Mauro-Yue-Ellison-Gupta-Allan viscosity model in the Master equation approach to study the role of the viscosity model parameters on the crystallization dynamics in Ge2Sb2Te5 under ramped annealing conditions with heating rates up to 4 × 104 K/s. Furthermore, due to the relatively low computational cost of the Master equation method compared to atomistic level computations, an iterative numerical approach was developed to fit theoretical Kissinger plots simulated with the Master equation system to experimental Kissinger plots from ultrafast calorimetry measurements at increasing heating rates. This provided a more rigorous method (incorporating both nucleation and growth processes) to extract the viscosity model parameters from the analysis of experimental data. The simulations and analysis revealed the strong coupling between the glass transition temperature and fragility index in the viscosity and crystallization models and highlighted the role of the dependence of the glass transition temperature on the heating rate for the accurate estimation of the fragility index of phase-change materials from the analysis of experimental measurements.

A discrete dislocation dynamics model of creeping single crystals

NASA Astrophysics Data System (ADS)

Rajaguru, M.; Keralavarma, S. M.

2018-04-01

Failure by creep is a design limiting issue for metallic materials used in several high temperature applications. Current theoretical models of creep are phenomenological with little connection to the underlying microscopic mechanisms. In this paper, a bottom-up simulation framework based on the discrete dislocation dynamics method is presented for dislocation creep aided by the diffusion of vacancies, known to be the rate controlling mechanism at high temperature and stress levels. The time evolution of the creep strain and the dislocation microstructure in a periodic unit cell of a nominally infinite single crystal is simulated using the kinetic Monte Carlo method, together with approximate constitutive laws formulated for the rates of thermal activation of dislocations over local pinning obstacles. The deformation of the crystal due to dislocation glide between individual thermal activation events is simulated using a standard dislocation dynamics algorithm, extended to account for constant stress periodic boundary conditions. Steady state creep conditions are obtained in the simulations with the predicted creep rates as a function of stress and temperature in good agreement with experimentally reported values. Arrhenius scaling of the creep rates as a function of temperature and power-law scaling with the applied stress are also reproduced, with the values of the power-law exponents in the high stress regime in good agreement with experiments.

Strongly coupled colloidal plasmas

NASA Astrophysics Data System (ADS)

Thomas, Hubertus M.; Morfill, Gregor E.; Konopka, Uwe; Rothermel, Hermann; Zuzic, Milenko

1998-11-01

The research of strongly coupled effects in colloidal plasmas started a few years ago with the discovery of the Coulomb crystallization of micron-sized particles in a plasma. The particles are charged negatively to a few thousands of electron charges due to the flux of electrons and ions from the plasma and then react via their Coulomb-potentials. The Coulomb coupling parameter Γ - which is the ratio of the Coulomb energy between two neighboring particles to their thermal energy - could be much larger than the critical value of 172 (calculated for an one-component-plasma). That means that Coulomb-crystallization can be achieved easily. Such systems, which reach equilibrium very rapidly and can be easily tuned between their ordered and disordered states, are ideally suited for investigating the processes underlying the solid-to-liquid phase transition. Furthermore, the strongly coupled collidal plasma can be excited externally and the response can be studied in great detail dynamically. Gravity plays an important role for the production and stability of plasma crystals. In laboratory plasmas gravity has to be balanced out by the electrostatic field in the sheath of the electrodes of the experimental apparatus. Thus, in the vertical direction only monolayer crystals or crystals with a few lattice layers can be formed. This restricts the analysis to processes in 2-dimensional or ``2 1/2-dimensional'' crystals (e.g. the physics of monolayers, nano-crystals or grain boundaries). Under zero gravity larger (volume) systems are possible and the field of plasma crystal research can be extended to include the physics of 3-dimensional systems. We performed the worldwide first experiments under zero-g conditions on parabolic flights and two sounding rockets. During these experiments the behaviour of dust particles in a rf-discharge under zero-g conditions was investigated. Very interesting experiments were performed, which are possible only under low gravity conditions.

Brownian dynamics simulations of insulin microspheres formation

NASA Astrophysics Data System (ADS)

Li, Wei; Chakrabarti, Amit; Gunton, James

2010-03-01

Recent experiments have indicated a novel, aqueous process of microsphere insulin fabrication based on controlled phase separation of protein from water-soluble polymers. We investigate the insulin microsphere crystal formation from insulin-PEG-water systems via 3D Brownian Dynamics simulations. We use the two component Asakura-Oosawa model to simulate the kinetics of this colloid polymer mixture. We first perform a deep quench below the liquid-crystal boundary that leads to fractal formation. We next heat the system to obtain a break-up of the fractal clusters and subsequently cool the system to obtain a spherical aggregation of droplets with a relatively narrow size distribution. We analyze the structure factor S(q) to identify the cluster dimension. S(q) crosses over from a power law q dependence of 1.8 (in agreement with DLCA) to 4 as q increases, which shows the evolution from fractal to spherical clusters. By studying the bond-order parameters, we find the phase transition from liquid-like droplets to crystals which exhibit local HCP and FCC order. This work is supported by grants from the NSF and Mathers Foundation.

Clean Floquet Time Crystals: Models and Realizations in Cold Atoms

NASA Astrophysics Data System (ADS)

Huang, Biao; Wu, Ying-Hai; Liu, W. Vincent

2018-03-01

Time crystals, a phase showing spontaneous breaking of time-translation symmetry, has been an intriguing subject for systems far away from equilibrium. Recent experiments found such a phase in both the presence and the absence of localization, while in theories localization by disorder is usually assumed a priori. In this work, we point out that time crystals can generally exist in systems without disorder. A series of clean quasi-one-dimensional models under Floquet driving are proposed to demonstrate this unexpected result in principle. Robust time crystalline orders are found in the strongly interacting regime along with the emergent integrals of motion in the dynamical system, which can be characterized by level statistics and the out-of-time-ordered correlators. We propose two cold atom experimental schemes to realize the clean Floquet time crystals, one by making use of dipolar gases and another by synthetic dimensions.

Mott Time Crystal: Models and Realizations in Cold Atoms

NASA Astrophysics Data System (ADS)

Huang, Biao; Wu, Ying-Hai; Liu, W. Vincent

2017-04-01

Time crystals, a phase showing spontaneously breaking of time-translation symmetry, has been an intriguing subject for systems far away from equilibrium. Recent experiments found such a phase both in the presence and absence of localization, while in theories localization is usually assumed a priori. In this work, we point out that time crystals can generally exist in systems without disorder and is not in a pre-thermal state. A series of driven interacting ladder models are proposed to demonstrate this unexpected result in principle. Robust time crystalline orders are found in the Mott regime due to the emergent integrals of motion in the dynamical system, which can be characterized by the out-of-time-order correlators (OTOC). We propose two cold atom experimental schemes to realize the Mott time crystals, one by making use of dipolar gases and another by synthetic dimensions. U.S. ARO (W911NF-11-1-0230), AFOSR (FA9550-16-1-0006).

A molecular-field approximation for quantum crystals. Ph.D. Thesis; [considering ground state properties

NASA Technical Reports Server (NTRS)

Danilowicz, R.

1973-01-01

Ground-state properties of quantum crystals have received considerable attention from both theorists and experimentalists. The theoretical results have varied widely with the Monte Carlo calculations being the most successful. The molecular field approximation yields ground-state properties which agree closely with the Monte Carlo results. This approach evaluates the dynamical behavior of each pair of molecules in the molecular field of the other N-2 molecules. In addition to predicting ground-state properties that agree well with experiment, this approach yields data on the relative importance of interactions of different nearest neighbor pairs.

Perspectives in active liquid crystals

PubMed Central

Majumdar, Apala; Cristina, Marchetti M.; Virga, Epifanio G.

2014-01-01

Active soft matter is a young, growing field, with potential applications to a wide variety of systems. This Theme Issue explores this emerging new field by highlighting active liquid crystals. The collected contributions bridge theory to experiment, mathematical theories of passive and active nematics, spontaneous flows to defect dynamics, microscopic to continuum levels of description, spontaneous activity to biological activation. While the perspectives offered here only span a small part of this rapidly evolving field, we trust that they might provide the interested reader with a taste for this new class of non-equilibrium systems and their rich behaviour. PMID:25332386

Laboratory and Cloud Chamber Studies of Formation Processes and Properties of Atmospheric Ice Particles

NASA Astrophysics Data System (ADS)

Leisner, T.; Abdelmonem, A.; Benz, S.; Brinkmann, M.; Möhler, O.; Rzesanke, D.; Saathoff, H.; Schnaiter, M.; Wagner, R.

2009-04-01

The formation of ice in tropospheric clouds controls the evolution of precipitation and thereby influences climate and weather via a complex network of dynamical and microphysical processes. At higher altitudes, ice particles in cirrus clouds or contrails modify the radiative energy budget by direct interaction with the shortwave and longwave radiation. In order to improve the parameterisation of the complex microphysical and dynamical processes leading to and controlling the evolution of tropospheric ice, laboratory experiments are performed at the IMK Karlsruhe both on a single particle level and in the aerosol and cloud chamber AIDA. Single particle experiments in electrodynamic levitation lend themselves to the study of the interaction between cloud droplets and aerosol particles under extremely well characterized and static conditions in order to obtain microphysical parameters as freezing nucleation rates for homogeneous and heterogeneous ice formation. They also allow the observation of the freezing dynamics and of secondary ice formation and multiplication processes under controlled conditions and with very high spatial and temporal resolution. The inherent droplet charge in these experiments can be varied over a wide range in order to assess the influence of the electrical state of the cloud on its microphysics. In the AIDA chamber on the other hand, these processes are observable under the realistic dynamic conditions of an expanding and cooling cloud- parcel with interacting particles and are probed simultaneously by a comprehensive set of analytical instruments. By this means, microphysical processes can be studied in their complex interplay with dynamical processes as for example coagulation or particle evaporation and growth via the Bergeron - Findeisen process. Shortwave scattering and longwave absorption properties of the nucleating and growing ice crystals are probed by in situ polarised laser light scattering measurements and infrared extinction spectroscopy. In conjunction with ex situ single particle imaging and light scattering measurements the relation between the overall extinction and depolarization properties of the ice clouds and the morphological details of the constituent ice crystals are investigated. In our contribution we will concentrate on the parameterization of homogeneous and heterogeneous ice formation processes under various atmospheric conditions and on the optical properties of the ice crystals produced under these conditions. First attempts to parameterize the observations will be presented.

Experimental investigations of the time and flow-direction responses of shear-stress-sensitive liquid crystal coatings

NASA Technical Reports Server (NTRS)

Reda, Daniel C.; Muratore, Joseph J., Jr.; Heineck, James T.

1993-01-01

Time and flow-direction responses of shearstress-sensitive liquid crystal coatings were explored experimentally. For the time-response experiments, coatings were exposed to transient, compressible flows created during the startup and off-design operation of an injector-driven supersonic wind tunnel. Flow transients were visualized with a focusing Schlieren system and recorded with a 1000 frame/sec color video camera. Liquid crystal responses to these changing-shear environments were then recorded with the same video system, documenting color-play response times equal to, or faster than, the time interval between sequential frames (i.e., 1 millisecond). For the flow-direction experiments, a planar test surface was exposed to equal-magnitude and known-direction surface shear stresses generated by both normal and tangential subsonic jet-impingement flows. Under shear, the sense of the angular displacement of the liquid crystal dispersed (reflected) spectrum was found to be a function of the instantaneous direction of the applied shear. This technique thus renders dynamic flow reversals or flow divergences visible over entire test surfaces at image recording rates up to 1 KHz. Extensions of the technique to visualize relatively small changes in surface shear stress direction appear feasible.

Dynamic Measurement of Low Contact Angles by Optical Microscopy.

PubMed

Campbell, James M; Christenson, Hugo K

2018-05-16

Precise measurement of contact angles is an important challenge in surface science, in the design and characterization of materials and in many crystallization experiments. Here we present a novel technique for measuring the contact angles of droplets between about 2° and 30°, with the lowest experimental uncertainty at the lower end of this range, typically ±0.1°. The lensing effect of a droplet interface produces the appearance of bright circles in low-aperture light, whose diameter is related to the contact angle. The technique requires no specialized equipment beyond an ordinary optical microscope, and may be used to study the dynamic evolution of the contact angle in situ during an experiment.

Anti-solvent crystallization of L-threonine in Taylor crystallizers and MSMPR crystallizer: Effect of fluid dynamic motions on crystal size, shape, and recovery

NASA Astrophysics Data System (ADS)

Lee, Sooyun; Lee, Choul-Ho; Kim, Woo-Sik

2017-07-01

The influence of the fluid dynamic motions of a periodic Taylor vortex and random turbulent eddy on the anti-solvent crystallization of L-threonine was investigated. The Taylor vortex flow and random turbulent eddy flow were generated by the inner cylinder rotation in a Couette-Taylor (CT) crystallizer and the impeller agitation in a mixed-suspension mixed product removal (MSMPR) crystallizer, respectively. Furthermore, the circumferentially sinusoidal fluctuation of a Taylor vortex was induced in an elliptical Couette-Taylor (ECT) crystallizer . The periodic Taylor vortex flows in the CT and ECT crystallizers resulted in a smaller crystal size and higher crystal recovery ratio of L-threonine than the random turbulent flow in the MSMPR crystallizer due to induction of a higher supersaturation, resulting in a higher nucleation in the CT and ECT crystallizers than in the MSMPR crystallizer. Thus, the crystal size was reduced and the crystal recovery ratio enhanced when increasing the rotation/agitation speed and feed flow rate in the CT, ECT, and MSMPR crystallizers. When increasing the temperature, the crystal size and crystal recovery ratio were both increased due an enhanced mass transfer for crystal growth. The crystal morphology changes according to the fluid dynamic motion with various crystallization conditions were well correlated in terms of the supersaturation.

Ab initio structure determination from prion nanocrystals at atomic resolution by MicroED

PubMed Central

Sawaya, Michael R.; Rodriguez, Jose; Cascio, Duilio; Collazo, Michael J.; Shi, Dan; Reyes, Francis E.; Gonen, Tamir; Eisenberg, David S.

2016-01-01

Electrons, because of their strong interaction with matter, produce high-resolution diffraction patterns from tiny 3D crystals only a few hundred nanometers thick in a frozen-hydrated state. This discovery offers the prospect of facile structure determination of complex biological macromolecules, which cannot be coaxed to form crystals large enough for conventional crystallography or cannot easily be produced in sufficient quantities. Two potential obstacles stand in the way. The first is a phenomenon known as dynamical scattering, in which multiple scattering events scramble the recorded electron diffraction intensities so that they are no longer informative of the crystallized molecule. The second obstacle is the lack of a proven means of de novo phase determination, as is required if the molecule crystallized is insufficiently similar to one that has been previously determined. We show with four structures of the amyloid core of the Sup35 prion protein that, if the diffraction resolution is high enough, sufficiently accurate phases can be obtained by direct methods with the cryo-EM method microelectron diffraction (MicroED), just as in X-ray diffraction. The success of these four experiments dispels the concern that dynamical scattering is an obstacle to ab initio phasing by MicroED and suggests that structures of novel macromolecules can also be determined by direct methods. PMID:27647903

Dynamics of hard sphere colloidal dispersions

NASA Technical Reports Server (NTRS)

Zhu, J. X.; Chaikin, Paul M.; Phan, S.-E.; Russel, W. B.

1994-01-01

Our objective is to perform on homogeneous, fully equilibrated dispersions the full set of experiments characterizing the transition from fluid to solid and the properties of the crystalline and glassy solid. These include measurements quantifying the nucleation and growth of crystallites, the structure of the initial fluid and the fully crystalline solid, and Brownian motion of particles within the crystal, and the elasticity of the crystal and the glass. Experiments are being built and tested for ideal microgravity environment. Here we describe the ground based effort, which exploits a fluidized bed to create a homogeneous, steady dispersion for the studies. The differences between the microgravity environment and the fluidized bed is gauged by the Peclet number Pe, which measures the rate of convection/sedimentation relative to Brownian motion. We have designed our experiment to accomplish three types of measurements on hard sphere suspensions in a fluidized bed: the static scattering intensity as a function of angle to determine the structure factor, the temporal autocorrelation function at all scattering angles to probe the dynamics, and the amplitude of the response to an oscillatory forcing to deduce the low frequency viscoelasticity. Thus the scattering instrument and the colloidal dispersion were chosen such as that the important features of each physical property lie within the detectable range for each measurement.

Effect of magnetic field on the phase transition in dusty plasma

NASA Astrophysics Data System (ADS)

Jaiswal, Surabhi; Thomas, Edward; Mukherjee, Rupak

2017-10-01

The formation of self-consistent crystalline structure is a well-known phenomenon in complex plasmas. In most experiments the pressure and rf power are the main controlling parameter in determining the phase of the system. We have studied the effect of externally applied magnetic field on the configuration of plasma crystals, suspended in the sheath of a radio-frequency discharge using the Magnetized Dusty Plasma Experiment (MDPX) device. Experiments are performed at a fixed pressure and rf power where a crystalline structure formed within the confining ring, but ramping the magnetic field up to 1.28 T. We report on the breakdown of the crystalline structure with increasing magnetic field. The magnetic field affects the dynamics of the plasma particles and first leads to a rotation of the crystal. At higher magnetic field, there is a radial variation (shear) in the angular velocity of the moving particles which we believe leads to the melting of the crystal. This melting is confirmed by evaluating the variation of the pair correlation function as a function of magnetic field. This work was supported by the US Dept. of Energy, DE - SC0010485.

Dynamic Self-Stiffening in Liquid Crystal Elastomers

PubMed Central

Agrawal, Aditya; Chipara, Alin C.; Shamoo, Yousif; Patra, Prabir K.; Carey, Brent J.; Ajayan, Pulickel M.; Chapman, Walter G.

2013-01-01

Biological tissues have the remarkable ability to remodel and repair in response to disease, injury, and mechanical stresses. Synthetic materials lack the complexity of biological tissues, and man-made materials which respond to external stresses through a permanent increase in stiffness are uncommon. Here, we report that polydomain nematic liquid crystal elastomers increase in stiffness by up to 90% when subjected to a low-amplitude (5%), repetitive (dynamic) compression. Elastomer stiffening is influenced by liquid crystal content, the presence of a nematic liquid crystal phase and the use of a dynamic as opposed to static deformation. Through rheological and X-ray diffraction measurements, stiffening can be attributed to a nematic director which rotates in response to dynamic compression. Stiffening under dynamic compression has not been previously observed in liquid crystal elastomers and may be useful for the development of self-healing materials or for the development of biocompatible, adaptive materials for tissue replacement. PMID:23612280

Tethered variable gravity laboratory study: Low gravity process identification report

NASA Technical Reports Server (NTRS)

Briccarello, M.

1989-01-01

Experiments are described performable in the variable gravity environment, and the related compatible/beneficial residual accelerations, both for pure and applied research in the fields of Fluid Mechanics (static and dynamic), Materials Sciences (Crystal Growth, Metal and Alloy Solidification, Glasses, etc.), and Life Sciences, so as to assess the relevance of a variable G-level laboratory.

Crystalline structures of particles interacting through the harmonic-repulsive pair potential

NASA Astrophysics Data System (ADS)

Levashov, V. A.

2017-09-01

The behavior of identical particles interacting through the harmonic-repulsive pair potential has been studied in 3D using molecular dynamics simulations at a number of different densities. We found that at many densities, as the temperature of the systems decreases, the particles crystallize into complex structures whose formation has not been anticipated in previous studies on the harmonic-repulsive pair potential. In particular, at certain densities, crystallization into the structure I a 3 ¯ d (space group #230) with 16 particles in the unit cell occupying Wyckoff special positions (16b) was observed. This crystal structure has not been observed previously in experiments or in computer simulations of single component atomic or soft matter systems. At another density, we observed a liquid which is rather stable against crystallization. Yet, we observed crystallization of this liquid into the monoclinic C2/c (space group #15) structure with 32 particles in the unit cell occupying four different non-special Wyckoff (8f) sites. In this structure particles located at different Wyckoff sites have different energies. From the perspective of the local atomic environment, the organization of particles in this structure resembles the structure of some columnar quasicrystals. At a different value of the density, we did not observe crystallization at all despite rather long molecular dynamics runs. At two other densities, we observed the formation of the β S n distorted diamond structures instead of the expected diamond structure. Possibly, we also observed the formation of the R 3 ¯ c hexagonal lattice with 24 particles per unit cell occupying non-equivalent positions.

Dynamic observations of vesiculation reveal the role of silicate crystals in bubble nucleation and growth in andesitic magmas

NASA Astrophysics Data System (ADS)

Pleše, P.; Higgins, M. D.; Mancini, L.; Lanzafame, G.; Brun, F.; Fife, J. L.; Casselman, J.; Baker, D. R.

2018-01-01

Bubble nucleation and growth control the explosivity of volcanic eruptions, and the kinetics of these processes are generally determined from examinations of natural samples and quenched experimental run products. These samples, however, only provide a view of the final state, from which the initial conditions of a time-evolving magmatic system are then inferred. The interpretations that follow are inexact due to the inability of determining the exact conditions of nucleation and the potential detachment of bubbles from their nucleation sites, an uncertainty that can obscure their nucleation location - either homogeneously within the melt or heterogeneously at the interface between crystals and melts. We present results of a series of dynamic, real-time 4D X-ray tomographic microscopy experiments where we observed the development of bubbles in crystal bearing silicate magmas. Experimentally synthesized andesitic glasses with 0.25-0.5 wt% H2O and seed silicate crystals were heated at 1 atm to induce bubble nucleation and track bubble growth and movement. In contrast to previous studies on natural and experimentally produced samples, we found that bubbles readily nucleated on plagioclase and clinopyroxene crystals, that their contact angle changes during growth and that they can grow to sizes many times that of the silicate on whose surface they originated. The rapid heterogeneous nucleation of bubbles at low degrees of supersaturation in the presence of silicate crystals demonstrates that silicates can affect when vesiculation ensues, influencing subsequent permeability development and effusive vs. explosive transition in volcanic eruptions.

The origin of lattice instability in bcc tungsten under triaxial loading

NASA Astrophysics Data System (ADS)

Černý, Miroslav; Řehák, Petr; Pokluda, Jaroslav

2017-11-01

Stability of ideal bcc tungsten crystal under triaxial tensile loading was explored from first principles using an analysis of both elastic and dynamic stability. The triaxial stress state was considered as a superposition of axial and biaxial transverse stresses. The region of attainable stresses which was delimited using the computed tensile stress maxima was marginally reduced by occurrence of soft phonons in the crystal lattice. While, under purely hydrostatic tension, the crystal was predicted stable up to 48 GPa, greater magnitude of a differential stress reduced the value of a mean (hydrostatic) stress associated with first phonon instabilities to about 35 GPa. This value is rather close to that recently determined in experiment. Computed phonon spectra were successfully verified with the help of atomistic models of microscopic lattice deformation.

Generation of two-dimensional binary mixtures in complex plasmas

NASA Astrophysics Data System (ADS)

Wieben, Frank; Block, Dietmar

2016-10-01

Complex plasmas are an excellent model system for strong coupling phenomena. Under certain conditions the dust particles immersed into the plasma form crystals which can be analyzed in terms of structure and dynamics. Previous experiments focussed mostly on monodisperse particle systems whereas dusty plasmas in nature and technology are polydisperse. Thus, a first and important step towards experiments in polydisperse systems are binary mixtures. Recent experiments on binary mixtures under microgravity conditions observed a phase separation of particle species with different radii even for small size disparities. This contradicts several numerical studies of 2D binary mixtures. Therefore, dedicated experiments are required to gain more insight into the physics of polydisperse systems. In this contribution first ground based experiments on two-dimensional binary mixtures are presented. Particular attention is paid to the requirements for the generation of such systems which involve the consideration of the temporal evolution of the particle properties. Furthermore, the structure of these two-component crystals is analyzed and compared to simulations. This work was supported by the Deutsche Forschungsgemeinschaft DFG in the framework of the SFB TR24 Greifswald Kiel, Project A3b.

Purification, crystallization and preliminary X-ray diffraction analysis of the kinase domain of human tousled-like kinase 2

DOE Office of Scientific and Technical Information (OSTI.GOV)

Garrote, Ana M.; Redondo, Pilar; Montoya, Guillermo, E-mail: gmontoya@cnio.es

2014-02-19

The C-terminal kinase domain of TLK2 (a human tousled-like kinase) has been cloned and overexpressed in Escherichia coli followed by purification to homogeneity. Crystallization experiments in the presence of ATP-γ-S yielded crystals suitable for X-ray diffraction analysis belonging to two different space groups: tetragonal I4{sub 1}22 and cubic P2{sub 1}3. Tousled-like kinases (TLKs) are an evolutionarily conserved family of serine/threonine protein kinases involved in chromatin dynamics, including DNA replication and repair, transcription and chromosome segregation. The two members of the family reported in humans, namely TLK1 and TLK2, localize to the cell nucleus and are capable of forming homo- ormore » hetero-oligomers by themselves. To characterize the role of TLK2, its C-terminal kinase domain was cloned and overexpressed in Escherichia coli followed by purification to homogeneity. Crystallization experiments in the presence of ATP-γ-S yielded crystals suitable for X-ray diffraction analysis belonging to two different space groups: tetragonal I4{sub 1}22 and cubic P2{sub 1}3. The latter produced the best diffracting crystal (3.4 Å resolution using synchrotron radiation), with unit-cell parameters a = b = c = 126.05 Å, α = β = γ = 90°. The asymmetric unit contained one protein molecule, with a Matthews coefficient of 4.59 Å{sup 3} Da{sup −1} and a solvent content of 73.23%.« less

Dynamically controlled crystallization method and apparatus and crystals obtained thereby

NASA Technical Reports Server (NTRS)

Arnowitz, Leonard (Inventor); Steinberg, Emanuel (Inventor)

1999-01-01

A method and apparatus for dynamically controlling the crystallization of proteins including a crystallization chamber or chambers for holding a protein in a salt solution, one or more salt solution chambers, two communication passages respectively coupling the crystallization chamber with each of the salt solution chambers, and transfer mechanisms configured to respectively transfer salt solution between each of the salt solution chambers and the crystallization chamber. The transfer mechanisms are interlocked to maintain the volume of salt solution in the crystallization chamber substantially constant. Salt solution of different concentrations is transferred into and out of the crystallization chamber to adjust the salt concentration in the crystallization chamber to achieve precise control of the crystallization process.

Relaxation processes of the liquid crystal ME6N in the isotropic phase studied by Raman scattering experiments

NASA Astrophysics Data System (ADS)

Giorgini, Maria Grazia; Arcioni, Alberto; Polizzi, Ciro; Musso, Maurizio; Ottaviani, Paolo

2004-03-01

We have investigated the Raman profiles of the ν(C≡N) and ν(C=O) vibrational modes of the nematic liquid crystal ME6N (4-cyanophenyl-4'-hexylbenzoate) in the isotropic phase at different temperatures and used them as probes of the dynamics and structural organization of this liquid. The vibrational time correlation functions of the ν(C≡N) mode, rather adequately interpreted within the assumption of exponential modulation function (the Kubo-Rothschild theory), indicate that the system experiences an intermediate dynamical regime that gets only slightly faster with increasing temperature. However, this theory fails in predicting the non-exponential behavior that the time correlation functions manifest in the long time range (t>3 ps). For this reason we have additionally approached the interpretation of vibrational correlation functions in terms of the theory formulated by Rothschild and co-workers for locally structured liquids. The application of this theory reveals that the molecular dynamics in this liquid crystal in the isotropic phase is that deriving from a distribution of differently sized clusters, which narrows as the temperature increases. Even at the highest temperature reached in this study (87 °C above the nematic-isotropic transition), the liquid has not yet achieved the structure of the simple liquid and the dynamics has not reached the limit of the single channel process. The vibrational and orientational relaxations occur in very different time scales. The temperature independence of the orientational dynamics in the whole range from 55 °C to 135 °C has been referred to the nonhydrodynamic behavior of the system, arising when local pseudonematic structures persist for times longer than the orientational relaxation. The occurrence of the process of resonant vibrational energy transfer between the C=O groups of adjacent molecules has been revealed in the isotropic phase by a slightly positive Raman noncoincidence effect in the band associated with the ν(C=O) mode. A qualitative interpretation is tentatively given in terms of partial cancellation of contributions deriving from structures having opposite orientations of their C=O groups.

The structure of the Tiam1 PDZ domain/ phospho-syndecan1 complex reveals a ligand conformation that modulates protein dynamics.

PubMed

Liu, Xu; Shepherd, Tyson R; Murray, Ann M; Xu, Zhen; Fuentes, Ernesto J

2013-03-05

PDZ (PSD-95/Dlg/ZO-1) domains are protein-protein interaction modules often regulated by ligand phosphorylation. Here, we investigated the specificity, structure, and dynamics of Tiam1 PDZ domain/ligand interactions. We show that the PDZ domain specifically binds syndecan1 (SDC1), phosphorylated SDC1 (pSDC1), and SDC3 but not other syndecan isoforms. The crystal structure of the PDZ/SDC1 complex indicates that syndecan affinity is derived from amino acids beyond the four C-terminal residues. Remarkably, the crystal structure of the PDZ/pSDC1 complex reveals a binding pocket that accommodates the phosphoryl group. Methyl relaxation experiments of PDZ/SCD1 and PDZ/pSDC1 complexes reveal that PDZ-phosphoryl interactions dampen dynamic motions in a distal region of the PDZ domain by decoupling them from the ligand-binding site. Our data are consistent with a selection model by which specificity and phosphorylation regulate PDZ/syndecan interactions and signaling events. Importantly, our relaxation data demonstrate that PDZ/phospho-ligand interactions regulate protein dynamics and their coupling to distal sites. Copyright © 2013 Elsevier Ltd. All rights reserved.

Charge transport calculations by a wave-packet dynamical approach using maximally localized Wannier functions based on density functional theory: Application to high-mobility organic semiconductors

NASA Astrophysics Data System (ADS)

Ishii, Hiroyuki; Kobayashi, Nobuhiko; Hirose, Kenji

2017-01-01

We present a wave-packet dynamical approach to charge transport using maximally localized Wannier functions based on density functional theory including van der Waals interactions. We apply it to the transport properties of pentacene and rubrene single crystals and show the temperature-dependent natures from bandlike to thermally activated behaviors as a function of the magnitude of external static disorder. We compare the results with those obtained by the conventional band and hopping models and experiments.

Polarized-neutron study of spin dynamics in the Kondo insulator YbB12.

PubMed

Nemkovski, K S; Mignot, J-M; Alekseev, P A; Ivanov, A S; Nefeodova, E V; Rybina, A V; Regnault, L-P; Iga, F; Takabatake, T

2007-09-28

Inelastic neutron scattering experiments have been performed on the archetype compound YbB(12), using neutron polarization analysis to separate the magnetic signal from the phonon background. With decreasing temperature, components characteristic for a single-site spin-fluctuation dynamics are suppressed, giving place to specific, strongly Q-dependent, low-energy excitations near the spin-gap edge. This crossover is discussed in terms of a simple crystal-field description of the incoherent high-temperature state and a predominantly local mechanism for the formation of the low-temperature singlet ground state.

Computational model for living nematic

NASA Astrophysics Data System (ADS)

Genkin, Mikhail; Sokolov, Andrey; Lavrentovich, Oleg; Aranson, Igor

A realization of an active system has been conceived by combining swimming bacteria and a lyotropic nematic liquid crystal. Here, by coupling the well-established and validated model of nematic liquid crystals with the bacterial dynamics we developed a computational model describing intricate properties of such a living nematic. In faithful agreement with the experiment, the model reproduces the onset of periodic undulation of the nematic director and consequent proliferation of topological defects with the increase in bacterial concentration. It yields testable prediction on the accumulation and transport of bacteria in the cores of +1/2 topological defects and depletion of bacteria in the cores of -1/2 defects. Our new experiment on motile bacteria suspended in a free-standing liquid crystalline film fully confirmed this prediction. This effect can be used to capture and manipulation of small amounts of bacteria.

Theoretical calculation of coherent Laue-case conversion between x-rays and ALPs for an x-ray light-shining-through-a-wall experiment

NASA Astrophysics Data System (ADS)

Yamaji, T.; Yamazaki, T.; Tamasaku, K.; Namba, T.

2017-12-01

Single crystals have high atomic electric fields as much as 1 011 V /m , which correspond to magnetic fields of ˜103 T . These fields can be utilized to convert x-rays into axionlike particles (ALPs) coherently similar to x-ray diffraction. In this paper, we perform the first theoretical calculation of the Laue-case conversion in crystals based on the Darwin dynamical theory of x-ray diffraction. The calculation shows that the Laue-case conversion has longer interaction length than the Bragg case, and that ALPs in the keV range can be resonantly converted by tuning an incident angle of x-rays. ALPs with mass up to O (10 keV ) can be searched by light-shining-through-a-wall (LSW) experiments at synchrotron x-ray facilities.

Liquid crystal dynamic flow control by bidirectional alignment surface

NASA Astrophysics Data System (ADS)

Li, Y. W.; Lee, C. Y.; Kwok, H. S.

2009-02-01

We investigate the behavior of liquid crystal dynamic flow in a cell with a bidirectional alignment (BDA) surface. Numerical simulations show that with a BDA surface having a pitch comparable to the cell gap d, the liquid crystal dynamic flow direction can be controlled by the driving voltage. Such an effect can be applied to bistable twisted nematic displays without the need for anchoring breaking.

Why don't we find more polymorphs?

PubMed

Price, Sarah L

2013-08-01

Crystal structure prediction (CSP) studies are not limited to being a search for the most thermodynamically stable crystal structure, but play a valuable role in understanding polymorphism, as shown by interdisciplinary studies where the crystal energy landscape has been explored experimentally and computationally. CSP usually produces more thermodynamically plausible crystal structures than known polymorphs. This article illustrates some reasons why: because (i) of approximations in the calculations, particularly the neglect of thermal effects (see §1.1); (ii) of the molecular rearrangement during nucleation and growth (see §1.2); (iii) the solid-state structures observed show dynamic or static disorder, stacking faults, other defects or are not crystalline and so represent more than one calculated structure (see §1.3); (iv) the structures are metastable relative to other molecular compositions (see §1.4); (v) the right crystallization experiment has not yet been performed (see §1.5) or (vi) cannot be performed (see §1.6) and the possibility (vii) that the polymorphs are not detected or structurally characterized (see §1.7). Thus, we can only aspire to a general predictive theory for polymorphism, as this appears to require a quantitative understanding of the kinetic factors involved in all possible multi-component crystallizations. For a specific molecule, analysis of the crystal energy landscape shows the potential complexity of its crystallization behaviour.

Do protein crystals nucleate within dense liquid clusters?

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maes, Dominique, E-mail: dommaes@vub.ac.be; Vorontsova, Maria A.; Potenza, Marco A. C.

2015-06-27

The evolution of protein-rich clusters and nucleating crystals were characterized by dynamic light scattering (DLS), confocal depolarized dynamic light scattering (cDDLS) and depolarized oblique illumination dark-field microscopy. Newly nucleated crystals within protein-rich clusters were detected directly. These observations indicate that the protein-rich clusters are locations for crystal nucleation. Protein-dense liquid clusters are regions of high protein concentration that have been observed in solutions of several proteins. The typical cluster size varies from several tens to several hundreds of nanometres and their volume fraction remains below 10{sup −3} of the solution. According to the two-step mechanism of nucleation, the protein-rich clustersmore » serve as locations for and precursors to the nucleation of protein crystals. While the two-step mechanism explained several unusual features of protein crystal nucleation kinetics, a direct observation of its validity for protein crystals has been lacking. Here, two independent observations of crystal nucleation with the proteins lysozyme and glucose isomerase are discussed. Firstly, the evolutions of the protein-rich clusters and nucleating crystals were characterized simultaneously by dynamic light scattering (DLS) and confocal depolarized dynamic light scattering (cDDLS), respectively. It is demonstrated that protein crystals appear following a significant delay after cluster formation. The cDDLS correlation functions follow a Gaussian decay, indicative of nondiffusive motion. A possible explanation is that the crystals are contained inside large clusters and are driven by the elasticity of the cluster surface. Secondly, depolarized oblique illumination dark-field microscopy reveals the evolution from liquid clusters without crystals to newly nucleated crystals contained in the clusters to grown crystals freely diffusing in the solution. Collectively, the observations indicate that the protein-rich clusters in lysozyme and glucose isomerase solutions are locations for crystal nucleation.« less

Fluid dynamics and convective heat transfer in impinging jets through implementation of a high resolution liquid crystal technique

NASA Technical Reports Server (NTRS)

Kim, K.; Wiedner, B.; Camci, C.

1993-01-01

A combined convective heat transfer and fluid dynamics investigation in a turbulent round jet impinging on a flat surface is presented. The experimental study uses a high resolution liquid crystal technique for the determination of the convective heat transfer coefficients on the impingement plate. The heat transfer experiments are performed using a transient heat transfer method. The mean flow and the character of turbulent flow in the free jet is presented through five hole probe and hot wire measurements, respectively. The flow field character of the region near the impingement plate plays an important role in the amount of convective heat transfer. Detailed surveys obtained from five hole probe and hot wire measurements are provided. An extensive validation of the liquid crystal based heat transfer method against a conventional technique is also presented. After a complete documentation of the mean and turbulent flow field, the convective heat transfer coefficient distributions on the impingement plate are presented. The near wall of the impingement plate and the free jet region is treated separately. The current heat transfer distributions are compared to other studies available from the literature. The present paper contains complete sets of information on the three dimensional mean flow, turbulent velocity fluctuations, and convective heat transfer to the plate. The experiments also prove that the present nonintrusive heat transfer method is highly effective in obtaining high resolution heat transfer maps with a heat transfer coefficient uncertainty of 5.7 percent.

A Smoluchowski model of crystallization dynamics of small colloidal clusters

NASA Astrophysics Data System (ADS)

Beltran-Villegas, Daniel J.; Sehgal, Ray M.; Maroudas, Dimitrios; Ford, David M.; Bevan, Michael A.

2011-10-01

We investigate the dynamics of colloidal crystallization in a 32-particle system at a fixed value of interparticle depletion attraction that produces coexisting fluid and solid phases. Free energy landscapes (FELs) and diffusivity landscapes (DLs) are obtained as coefficients of 1D Smoluchowski equations using as order parameters either the radius of gyration or the average crystallinity. FELs and DLs are estimated by fitting the Smoluchowski equations to Brownian dynamics (BD) simulations using either linear fits to locally initiated trajectories or global fits to unbiased trajectories using Bayesian inference. The resulting FELs are compared to Monte Carlo Umbrella Sampling results. The accuracy of the FELs and DLs for modeling colloidal crystallization dynamics is evaluated by comparing mean first-passage times from BD simulations with analytical predictions using the FEL and DL models. While the 1D models accurately capture dynamics near the free energy minimum fluid and crystal configurations, predictions near the transition region are not quantitatively accurate. A preliminary investigation of ensemble averaged 2D order parameter trajectories suggests that 2D models are required to capture crystallization dynamics in the transition region.

Development and characterization of an ice-selecting pumped counterflow virtual impactor (IS-PCVI) to study ice crystal residuals

NASA Astrophysics Data System (ADS)

Hiranuma, Naruki; Möhler, Ottmar; Kulkarni, Gourihar; Schnaiter, Martin; Vogt, Steffen; Vochezer, Paul; Järvinen, Emma; Wagner, Robert; Bell, David M.; Wilson, Jacqueline; Zelenyuk, Alla; Cziczo, Daniel J.

2016-08-01

Separation of particles that play a role in cloud activation and ice nucleation from interstitial aerosols has become necessary to further understand aerosol-cloud interactions. The pumped counterflow virtual impactor (PCVI), which uses a vacuum pump to accelerate the particles and increase their momentum, provides an accessible option for dynamic and inertial separation of cloud elements. However, the use of a traditional PCVI to extract large cloud hydrometeors is difficult mainly due to its small cut-size diameters (< 5 µm). Here, for the first time we describe a development of an ice-selecting PCVI (IS-PCVI) to separate ice in controlled mixed-phase cloud system based on the particle inertia with the cut-off diameter ≥ 10 µm. We also present its laboratory application demonstrating the use of the impactor under a wide range of temperature and humidity conditions. The computational fluid dynamics simulations were initially carried out to guide the design of the IS-PCVI. After fabrication, a series of validation laboratory experiments were performed coupled with the Aerosol Interaction and Dynamics in the Atmosphere (AIDA) expansion cloud simulation chamber. In the AIDA chamber, test aerosol particles were exposed to the ice supersaturation conditions (i.e., RHice > 100 %), where a mixture of droplets and ice crystals was formed during the expansion experiment. In parallel, the flow conditions of the IS-PCVI were actively controlled, such that it separated ice crystals from a mixture of ice crystals and cloud droplets, which were of diameter ≥ 10 µm. These large ice crystals were passed through the heated evaporation section to remove the water content. Afterwards, the residuals were characterized with a suite of online and offline instruments downstream of the IS-PCVI. These results were used to assess the optimized operating parameters of the device in terms of (1) the critical cut-size diameter, (2) the transmission efficiency and (3) the counterflow-to-input flow ratio. Particle losses were characterized by comparing the residual number concentration to the rejected interstitial particle number concentration. Overall results suggest that the IS-PCVI enables inertial separation of particles with a volume-equivalent particle size in the range of ~ 10-30 µm in diameter with small inadvertent intrusion (~  5 %) of unwanted particles.

Design and Fabrication of a Magnetic System to Investigate Magnetized Dusty Plasmas

NASA Astrophysics Data System (ADS)

Bates, Evan M.; Romero-Talamas, Carlos A.

2013-10-01

The interest in researching the dynamics and equilibrium of magnetized dusty plasma crystallization has led to the design and fabrication of a novel experimental setup at UMBC. The proposed magnets will be an important subsystem of this setup, and will produce a uniform magnetic field of several tesla for a duration of several seconds. The magnets will be arranged in the Helmholtz configuration and will have a cooling system for temperature compensation of the coils, as well as the ability to adjust the orientation of the magnetic field with respect to gravity. Planned experiments include propagation of magnetized waves in dusty plasma crystals under various boundary conditions.

Dynamic crystallization study of barred olivine chondrules

NASA Technical Reports Server (NTRS)

Lofgren, Gary; Lanier, A. B.

1990-01-01

The 'classic' barred olivine (BO) texture was defined by Donaldson (1976) as a single-plate dendrite which shares the entire chondrule with the remaining glass or subsequent crystallization products. This paper describes experiments in which BO textures were produced experimentally from two starting compositions: one modeled after the average BO chondrule composition in L-chondrites determined by Weisberg (1987), and the other after an olivine-rich composition (CH-1) studied by Lofgren (1989). It is shown that most of the textural features observed in natural BO chondrules are replicated in the experimentally produced chondrules. Several new constraints on models for the chondrule-forming process are proposed.

Microgravity

NASA Image and Video Library

1991-04-03

The USML-1 Glovebox (GBX) is a multi-user facility supporting 16 experiments in fluid dynamics, combustion sciences, crystal growth, and technology demonstration. The GBX has an enclosed working space which minimizes the contamination risks to both Spacelab and experiment samples. The GBX supports four charge-coupled device (CCD) cameras (two of which may be operated simultaneously) with three black-and-white and three color camera CCD heads available. The GBX also has a backlight panel, a 35 mm camera, and a stereomicroscope that offers high-magnification viewing of experiment samples. Video data can also be downlinked in real-time. The GBX also provides electrical power for experiment hardware, a time-temperature display, and cleaning supplies.

Microgravity

NASA Image and Video Library

1995-08-29

The USML-1 Glovebox (GBX) is a multi-user facility supporting 16 experiments in fluid dynamics, combustion sciences, crystal growth, and technology demonstration. The GBX has an enclosed working space which minimizes the contamination risks to both Spacelab and experiment samples. The GBX supports four charge-coupled device (CCD) cameras (two of which may be operated simultaneously) with three black-and-white and three color camera CCD heads available. The GBX also has a backlight panel, a 35 mm camera, and a stereomicroscope that offers high-magnification viewing of experiment samples. Video data can also be downlinked in real-time. The GBX also provides electrical power for experiment hardware, a time-temperature display, and cleaning supplies.

Between soap bubbles and vesicles: The dynamics of freely floating smectic bubbles

NASA Astrophysics Data System (ADS)

Stannarius, Ralf; May, Kathrin; Harth, Kirsten; Trittel, Torsten

2013-03-01

The dynamics of droplets and bubbles, particularly on microscopic scales, are of considerable importance in biological, environmental, and technical contexts. We introduce freely floating bubbles of smectic liquid crystals and report their unique dynamic properties. Smectic bubbles can be used as simple models for dynamic studies of fluid membranes. In equilibrium, they form minimal surfaces like soap films. However, shape transformations of closed smectic membranes that change the surface area involve the formation and motion of molecular layer dislocations. These processes are slow compared to the capillary wave dynamics, therefore the effective surface tension is zero like in vesicles. Freely floating smectic bubbles are prepared from collapsing catenoid films and their dynamics is studied with optical high-speed imaging. Experiments are performed under normal gravity and in microgravity during parabolic flights. Supported by DLR within grant OASIS-Co.

Quantum and wave dynamical chaos in superconducting microwave billiards

DOE Office of Scientific and Technical Information (OSTI.GOV)

Dietz, B., E-mail: dietz@ikp.tu-darmstadt.de; Richter, A., E-mail: richter@ikp.tu-darmstadt.de

2015-09-15

Experiments with superconducting microwave cavities have been performed in our laboratory for more than two decades. The purpose of the present article is to recapitulate some of the highlights achieved. We briefly review (i) results obtained with flat, cylindrical microwave resonators, so-called microwave billiards, concerning the universal fluctuation properties of the eigenvalues of classically chaotic systems with no, a threefold and a broken symmetry; (ii) summarize our findings concerning the wave-dynamical chaos in three-dimensional microwave cavities; (iii) present a new approach for the understanding of the phenomenon of dynamical tunneling which was developed on the basis of experiments that weremore » performed recently with unprecedented precision, and finally, (iv) give an insight into an ongoing project, where we investigate universal properties of (artificial) graphene with superconducting microwave photonic crystals that are enclosed in a microwave resonator, i.e., so-called Dirac billiards.« less

Quantum and wave dynamical chaos in superconducting microwave billiards.

PubMed

Dietz, B; Richter, A

2015-09-01

Experiments with superconducting microwave cavities have been performed in our laboratory for more than two decades. The purpose of the present article is to recapitulate some of the highlights achieved. We briefly review (i) results obtained with flat, cylindrical microwave resonators, so-called microwave billiards, concerning the universal fluctuation properties of the eigenvalues of classically chaotic systems with no, a threefold and a broken symmetry; (ii) summarize our findings concerning the wave-dynamical chaos in three-dimensional microwave cavities; (iii) present a new approach for the understanding of the phenomenon of dynamical tunneling which was developed on the basis of experiments that were performed recently with unprecedented precision, and finally, (iv) give an insight into an ongoing project, where we investigate universal properties of (artificial) graphene with superconducting microwave photonic crystals that are enclosed in a microwave resonator, i.e., so-called Dirac billiards.

Linking Crystal Populations to Dynamic States: Crystal Dissolution and Growth During an Open-System Event

NASA Astrophysics Data System (ADS)

Bergantz, G. W.; Schleicher, J.; Burgisser, A.

2016-12-01

The identification of shared characteristics in zoned crystals has motivated the definition of crystal populations. These populations reflect the simultaneous transport of crystals, heat and composition during open-system events. An obstacle to interpreting the emergence of a population is the absence of a way to correlate specific dynamic conditions with the characteristic attributes of a population. By combining a boundary-layer diffusion controlled model for crystal growth/dissolution with discrete-element magma dynamics simulations of crystal-bearing magmas, the creation of populations can be simulated. We have implemented a method that decomposes the chemical potential into the thermal and compositional contributions to crystal dissolution/growth. This allows for the explicit treatment of thermal inertia and thermal-compositional decoupling as fluid circulation stirs the system during an open-system event. We have identified three distinct dynamic states producing crystal populations. They are based on the volume fraction of crystals. In a mushy system, thermal and compositional states are tightly linked as the volume involved in the mixing is constrained by the so-called mixing bowl (Bergantz et al., 2015). The mixing bowl volume is a function of the visco-plastic response of the mush and the intrusion width, not by the progressive entrainment of the new intrusion as commonly assumed. Crystal dissolution is the dominate response to input of more primitive magma. At the other endmember, under very dilute conditions, thermal and compositional conditions can become decoupled, and the in-coming magma forms a double-diffusive low-Re jet. This can allow for both dissolution and growth as crystals circulate widely into an increasingly stratified system. A middle range of crystal concentration produces a very complex feedback, as sedimenting crystals form fingers and chains that interact with the incoming magma, break-up the entrainment with chaotic stirring and add a second length scale to the mixing. It simultaneously forms a small mixing bowl in the pile of crystals sedimenting at the base. This can produce very complex populations even in a simple open-system event. Bergantz et al., 2015, Open-system dynamics and mixing in magma mushes, Nature Geosci., DOI: 10.1038/NGEO2534

Sizing of colloidal particle and protein molecules in a hanging fluid drop

NASA Technical Reports Server (NTRS)

Ansari, Rafat R.; Suh, Kwang I.

1995-01-01

We report non-invasive particle size measurements of polystyrene latex colloidal particles and bovine serum albumin (BSA) protein molecules suspended in tiny hanging fluid drops of 30 micro-Liter volume using a newly designed fiber optic probe. The probe is based upon the principles of the technique of dynamic light scattering (DLS). The motivation for this work comes from growing protein crystals in outer space. Protein crystals have been grown previously in hanging drops in microgravity experiments on-board the space shuttle orbiter. However, obtaining quantitative information on nucleation and growth of the protein crystals in real time has always been a desired goal, but hitherto not achieved. Several protein researchers have shown interest in using DLS to monitor crystal growth process in a droplet, but elaborate instrumentation and optical alignment problems have made in-situ applications difficult. We demonstrate that such an experiment is now possible. Our system offers fast (5 seconds) determination of particle size, utilize safe levels of very low laser power (less than or equal to 0.2 mW), a small scattering volume (approximately 2 x 10(exp -5) cu mm) and high spatial coherence (Beta) values. This is a major step forward when compared to currently available DLS systems.

Nano Liquid Crystal Droplet Impact on Solid Surfaces

NASA Astrophysics Data System (ADS)

Zhang, Rui; de Pablo, Juan; dePablo Team

2015-03-01

Liquid droplet impaction on solid surfaces is an important problem with a wide range of applications in everyday life. Liquid crystals (LCs) are anisotropic liquids whose internal structure gives rise to rich optical and morphological phenomena. In this work we study the liquid crystal droplet impaction on solid surfaces by molecular dynamics simulations. We employ a widely used Gay-Berne model to describe the elongated liquid crystal molecules and their interactions. Our work shows that, in contrast to isotropic liquids, drop deformation is symmetric unless an instability kicks in, in which case a nano scale liquid crystal droplet exhibits distinct anisotropic spreading modes that do not occur in simple liquids. The drop prefers spreading along the low viscosity direction, but inertia can in some cases overcome that bias. The effects of the director field of the droplet, preferred anchoring direction and the anchoring strength of the wall are investigated. Large scale (0.1 micron) simulations are performed to connect our nano scale results to the experiments. Our studies indicate that LCs could provide an interesting alternative for development of next-generation printing inks.

Charge transport in organic molecular semiconductors from first principles: The bandlike hole mobility in a naphthalene crystal

NASA Astrophysics Data System (ADS)

Lee, Nien-En; Zhou, Jin-Jian; Agapito, Luis A.; Bernardi, Marco

2018-03-01

Predicting charge transport in organic molecular crystals is notoriously challenging. Carrier mobility calculations in organic semiconductors are dominated by quantum chemistry methods based on charge hopping, which are laborious and only moderately accurate. We compute from first principles the electron-phonon scattering and the phonon-limited hole mobility of naphthalene crystal in the framework of ab initio band theory. Our calculations combine GW electronic bandstructures, ab initio electron-phonon scattering, and the Boltzmann transport equation. The calculated hole mobility is in very good agreement with experiment between 100 -300 K , and we can predict its temperature dependence with high accuracy. We show that scattering between intermolecular phonons and holes regulates the mobility, though intramolecular phonons possess the strongest coupling with holes. We revisit the common belief that only rigid molecular motions affect carrier dynamics in organic molecular crystals. Our paper provides a quantitative and rigorous framework to compute charge transport in organic crystals and is a first step toward reconciling band theory and carrier hopping computational methods.

Effect of Gravity Level on the Particle Shape and Size During Zeolite Crystal Growth

NASA Technical Reports Server (NTRS)

Song, Hong-Wei; Ilebusi, Olusegun J.; Sacco, Albert, Jr.

2003-01-01

A microscopic diffusion model is developed to represent solute transport in the boundary layer of a growing zeolite crystal. This model is used to describe the effect of gravity on particle shape and solute distribution. Particle dynamics and crystal growth kinetics serve as the boundary conditions of flow and convection-diffusion equations. A statistical rate theory is used to obtain the rate of solute transport across the growing interface, which is expressed in terms of concentration and velocity of solute species. Microgravity can significantly decrease the solute velocity across the growing interface compared to its earth-based counterpart. The extent of this reduction highly depends on solute diffusion constant in solution. Under gravity, the flow towards the crystal enhances solute transport rate across the growing interface while the flow away from crystals reduces this rate, suggesting a non-uniform growth rate and thus an elliptic final shape. However, microgravity can significantly reduce the influence of flow and obtain a final product with perfect spherical shape. The model predictions compare favorably with the data of space experiment of zeolites grown in space.

Multiple film plane diagnostic for shocked lattice measurements (invited)

NASA Astrophysics Data System (ADS)

Kalantar, Daniel H.; Bringa, E.; Caturla, M.; Colvin, J.; Lorenz, K. T.; Kumar, M.; Stölken, J.; Allen, A. M.; Rosolankova, K.; Wark, J. S.; Meyers, M. A.; Schneider, M.; Boehly, T. R.

2003-03-01

Laser-based shock experiments have been conducted in thin Si and Cu crystals at pressures above the Hugoniot elastic limit. In these experiments, static film and x-ray streak cameras recorded x rays diffracted from lattice planes both parallel and perpendicular to the shock direction. These data showed uniaxial compression of Si(100) along the shock direction and three-dimensional compression of Cu(100). In the case of the Si diffraction, there was a multiple wave structure observed, which may be due to a one-dimensional phase transition or a time variation in the shock pressure. A new film-based detector has been developed for these in situ dynamic diffraction experiments. This large-angle detector consists of three film cassettes that are positioned to record x rays diffracted from a shocked crystal anywhere within a full π steradian. It records x rays that are diffracted from multiple lattice planes both parallel and at oblique angles with respect to the shock direction. It is a time-integrating measurement, but time-resolved data may be recorded using a short duration laser pulse to create the diffraction source x rays. This new instrument has been fielded at the OMEGA and Janus lasers to study single-crystal materials shock compressed by direct laser irradiation. In these experiments, a multiple wave structure was observed on many different lattice planes in Si. These data provide information on the structure under compression.

Cracking a chemical conundrum

NASA Astrophysics Data System (ADS)

Adams, James M.; Ivanov, Alexandre S.; Johnson, Mark R.; Stride, John A.

2004-07-01

An everyday laboratory chemical, hexamethylbenzene (HMB) has assumed an important role in the history of molecular structure and crystallography. It was one of the first organic crystal structures to be solved and provided direct experimental proof for the hypothesis of planarity in aromatic systems. Very soon after this, HMB was found to undergo a phase transition at 117K, resulting in crystal shattering. Since then, many attempts have been made to obtain the low-temperature structure, but none have succeeded until now. Making use of the unique properties of the neutron, we have performed powder diffraction measurements to obtain the low-temperature crystal structure and inelastic measurements to determine the dynamics of the system. These experiments have been augmented by the use of ab initio calculations and molecular modelling to obtain a complete picture of HMB in the solid state.

Topological Switching and Orbiting Dynamics of Colloidal Spheres Dressed with Chiral Nematic Solitons

PubMed Central

Porenta, T.; Čopar, S.; Ackerman, P. J.; Pandey, M. B.; Varney, M. C. M.; Smalyukh, I. I.; Žumer, S.

2014-01-01

Metastable configurations formed by defects, inclusions, elastic deformations and topological solitons in liquid crystals are a promising choice for building photonic crystals and metamaterials with a potential for new optical applications. Local optical modification of the director or introduction of colloidal inclusions into a moderately chiral nematic liquid crystal confined to a homeotropic cell creates localized multistable chiral solitons. Here we induce solitons that “dress” the dispersed spherical particles treated for tangential degenerate boundary conditions, and perform controlled switching of their state using focused optical beams. Two optically switchable distinct metastable states, toron and hopfion, bound to colloidal spheres into structures with different topological charges are investigated. Their structures are examined using Q-tensor based numerical simulations and compared to the profiles reconstructed from the experiments. A topological explanation of observed multistability is constructed. PMID:25477195

Topological switching and orbiting dynamics of colloidal spheres dressed with chiral nematic solitons.

PubMed

Porenta, T; Copar, S; Ackerman, P J; Pandey, M B; Varney, M C M; Smalyukh, I I; Žumer, S

2014-12-05

Metastable configurations formed by defects, inclusions, elastic deformations and topological solitons in liquid crystals are a promising choice for building photonic crystals and metamaterials with a potential for new optical applications. Local optical modification of the director or introduction of colloidal inclusions into a moderately chiral nematic liquid crystal confined to a homeotropic cell creates localized multistable chiral solitons. Here we induce solitons that "dress" the dispersed spherical particles treated for tangential degenerate boundary conditions, and perform controlled switching of their state using focused optical beams. Two optically switchable distinct metastable states, toron and hopfion, bound to colloidal spheres into structures with different topological charges are investigated. Their structures are examined using Q-tensor based numerical simulations and compared to the profiles reconstructed from the experiments. A topological explanation of observed multistability is constructed.

Finite-difference fluid dynamics computer mathematical models for the design and interpretation of experiments for space flight. [atmospheric general circulation experiment, convection in a float zone, and the Bridgman-Stockbarger crystal growing system

NASA Technical Reports Server (NTRS)

Roberts, G. O.; Fowlis, W. W.; Miller, T. L.

1984-01-01

Numerical methods are used to design a spherical baroclinic flow model experiment of the large scale atmosphere flow for Spacelab. The dielectric simulation of radial gravity is only dominant in a low gravity environment. Computer codes are developed to study the processes at work in crystal growing systems which are also candidates for space flight. Crystalline materials rarely achieve their potential properties because of imperfections and component concentration variations. Thermosolutal convection in the liquid melt can be the cause of these imperfections. Such convection is suppressed in a low gravity environment. Two and three dimensional finite difference codes are being used for this work. Nonuniform meshes and implicit iterative methods are used. The iterative method for steady solutions is based on time stepping but has the options of different time steps for velocity and temperature and of a time step varying smoothly with position according to specified powers of the mesh spacings. This allows for more rapid convergence. The code being developed for the crystal growth studies allows for growth of the crystal as the solid-liquid interface. The moving interface is followed using finite differences; shape variations are permitted. For convenience in applying finite differences in the solid and liquid, a time dependent coordinate transformation is used to make this interface a coordinate surface.

Ultrafast dynamic response of single crystal β-HMX

NASA Astrophysics Data System (ADS)

Zaug, Joseph M.; Armstrong, Michael R.; Crowhurst, Jonathan C.; Radousky, Harry B.; Ferranti, Louis; Swan, Raymond; Gross, Rick; Teslich, Nick E.; Wall, Mark A.; Austin, Ryan A.; Fried, Laurence E.

2017-01-01

We report results from ultrafast compression experiments conducted on β-HMX single crystals. Results consist of nominally 12 picosecond time-resolved wave profile data, (ultrafast time domain interferometry -TDI measurements), that were analyzed to determine high-velocity wave speeds as a function of piston velocity. TDI results are used to validate calculations of anisotropic stress-strain behavior of shocked loaded energetic materials. Our previous results derived using a 350 ps duration compression drive revealed anisotropic elastic wave response in single crystal β-HMX from (110) and (010) impact planes. Here we present results using a 1.05 ns duration compression drive with a 950 ps interferometry window to extend knowledge of the anisotropic dynamic response of β-HMX within eight microns of the initial impact plane. We observe two distinct wave profiles from (010) and three wave profiles from (010) impact planes. The (110) impact plane wave speeds typically exceed (010) impact plane wave speeds at the same piston velocities. The development of multiple hydrodynamic wave profiles begins at 20 GPa for the (110) impact plane and 28 GPa for the (10) impact plane. We compare our ultrafast TDI results with previous gun and plate impact results on β-HMX and PBX9501.

The dynamic Casimir effect within a vibrating metal photonic crystal

NASA Astrophysics Data System (ADS)

Ueta, Tsuyoshi

2014-09-01

The lattice-vibrating metal photonic crystal is exactly a system of dynamical Casimir effect connected in series, and so we can expect that a dynamical Casimir effect is enhanced by the photonic band effect. In the present study, when an electromagnetic field between metal plates is in the ground state in a one-dimensional metal photonic crystal, the radiation of electromagnetic wave in excited states has been investigated by artificially introducing lattice vibration to the photonic crystal. In this case as well as a dynamical Casimir effect, it has been shown that the harmonics of a ground state are generated just by vibrating a photonic crystal even without an incident wave. The dependencies of the radiating power on the number of layers and on the wavenumber of the lattice vibration are remarkable. It has been found that the radiation amplitude on lower excited states is not necessarily large and radiation on specific excited levels is large.

Ab initio structure determination from prion nanocrystals at atomic resolution by MicroED

DOE PAGES

Sawaya, Michael R.; Rodriguez, Jose; Cascio, Duilio; ...

2016-09-19

Electrons, because of their strong interaction with matter, produce high-resolution diffraction patterns from tiny 3D crystals only a few hundred nanometers thick in a frozen-hydrated state. This discovery offers the prospect of facile structure determination of complex biological macromolecules, which cannot be coaxed to form crystals large enough for conventional crystallography or cannot easily be produced in sufficient quantities. Two potential obstacles stand in the way. The first is a phenomenon known as dynamical scattering, in which multiple scattering events scramble the recorded electron diffraction intensities so that they are no longer informative of the crystallized molecule. The second obstaclemore » is the lack of a proven means of de novo phase determination, as is required if the molecule crystallized is insufficiently similar to one that has been previously determined.We showwith four structures of the amyloid core of the Sup35 prion protein that, if the diffraction resolution is high enough, sufficiently accurate phases can be obtained by direct methods with the cryo-EM method microelectron diffraction (MicroED), just as in X-ray diffraction. The success of these four experiments dispels the concern that dynamical scattering is an obstacle to ab initio phasing by MicroED and suggests that structures of novel macromolecules can also be determined by direct methods.« less

Ab initio structure determination from prion nanocrystals at atomic resolution by MicroED

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sawaya, Michael R.; Rodriguez, Jose; Cascio, Duilio

Electrons, because of their strong interaction with matter, produce high-resolution diffraction patterns from tiny 3D crystals only a few hundred nanometers thick in a frozen-hydrated state. This discovery offers the prospect of facile structure determination of complex biological macromolecules, which cannot be coaxed to form crystals large enough for conventional crystallography or cannot easily be produced in sufficient quantities. Two potential obstacles stand in the way. The first is a phenomenon known as dynamical scattering, in which multiple scattering events scramble the recorded electron diffraction intensities so that they are no longer informative of the crystallized molecule. The second obstaclemore » is the lack of a proven means of de novo phase determination, as is required if the molecule crystallized is insufficiently similar to one that has been previously determined.We showwith four structures of the amyloid core of the Sup35 prion protein that, if the diffraction resolution is high enough, sufficiently accurate phases can be obtained by direct methods with the cryo-EM method microelectron diffraction (MicroED), just as in X-ray diffraction. The success of these four experiments dispels the concern that dynamical scattering is an obstacle to ab initio phasing by MicroED and suggests that structures of novel macromolecules can also be determined by direct methods.« less

Unique nucleation activity of inorganic fullerene-like WS2 nanoparticles in polyphenylene sulfide nanocomposites: isokinetic and isoconversional study of dynamic crystallization kinetics.

PubMed

Naffakh, Mohammed; Marco, Carlos; Gómez, Marián A; Jiménez, Ignacio

2009-05-21

The dynamic crystallization kinetics of polyphenylene sulfide (PPS) nanocomposites with inorganic fullerene WS2 nanopartices (IF-WS2) content varying from 0.05 to 8 wt % has been studied using differential scanning calorimetry (DSC). The analysis of the crystallization at different cooling rates demonstrates that the completely isokinetic description of the crystallization process is not possible. However, the isoconversional methods in combination with the JMAEK equation provide a better understanding of the kinetics of the dynamic crystallization process. The addition of IF-WS2 influences the crystallization kinetics of PPS but in ways unexpected for polymer nanocomposites. A drastic change from retardation to promotion of crystallization is observed with increasing nanoparticle content. In the same way, the results of the nucleation activity and the effective energy barrier confirmed the unique dependence of the crystallization behavior of PPS on composition. In addition, the morphological data obtained from the polarized optical microscopy (POM) and time-resolved synchrotron X-ray diffraction is consistent with results of the crystallization kinetics of PPS/IF-WS2 nanocomposites.

Crystal nucleation of colloidal hard dumbbells

NASA Astrophysics Data System (ADS)

Ni, Ran; Dijkstra, Marjolein

2011-01-01

Using computer simulations, we investigate the homogeneous crystal nucleation in suspensions of colloidal hard dumbbells. The free energy barriers are determined by Monte Carlo simulations using the umbrella sampling technique. We calculate the nucleation rates for the plastic crystal and the aperiodic crystal phase using the kinetic prefactor as determined from event driven molecular dynamics simulations. We find good agreement with the nucleation rates determined from spontaneous nucleation events observed in event driven molecular dynamics simulations within error bars of one order of magnitude. We study the effect of aspect ratio of the dumbbells on the nucleation of plastic and aperiodic crystal phases, and we also determine the structure of the critical nuclei. Moreover, we find that the nucleation of the aligned close-packed crystal structure is strongly suppressed by a high free energy barrier at low supersaturations and slow dynamics at high supersaturations.

Capsize of polarization in dilute photonic crystals.

PubMed

Gevorkian, Zhyrair; Hakhoumian, Arsen; Gasparian, Vladimir; Cuevas, Emilio

2017-11-29

We investigate, experimentally and theoretically, polarization rotation effects in dilute photonic crystals with transverse permittivity inhomogeneity perpendicular to the traveling direction of waves. A capsize, namely a drastic change of polarization to the perpendicular direction is observed in a one-dimensional photonic crystal in the frequency range 10 ÷ 140 GHz. To gain more insights into the rotational mechanism, we have developed a theoretical model of dilute photonic crystal, based on Maxwell's equations with a spatially dependent two dimensional inhomogeneous dielectric permittivity. We show that the polarization's rotation can be explained by an optical splitting parameter appearing naturally in Maxwell's equations for magnetic or electric fields components. This parameter is an optical analogous of Rashba like spin-orbit interaction parameter present in quantum waves, introduces a correction to the band structure of the two-dimensional Bloch states, creates the dynamical phase shift between the waves propagating in the orthogonal directions and finally leads to capsizing of the initial polarization. Excellent agreement between theory and experiment is found.

Micromechanical models for the stiffness and strength of UHMWPE macrofibrils

NASA Astrophysics Data System (ADS)

Dong, Hai; Wang, Zheliang; O'Connor, Thomas C.; Azoug, Aurelie; Robbins, Mark O.; Nguyen, Thao D.

2018-07-01

Ultrahigh molecular weight polyethylene (UHMWPE) fibers have a complex hierarchical structure that at the micron-scale is composed of oriented chain crystals, lamellar crystals, and amorphous domains organized into macrofibrils. We developed a computational micromechanical modeling study of the effects of the morphological structure and constituent material properties on the deformation mechanisms, stiffness and strength of the UHMWPE macrofibrils. Specifically, we developed four representative volume elements, which differed in the arrangement and orientation of the lamellar crystals, to describe the various macrofibrillar microstructures observed in recent experiments. The stiffness and strength of the crystals were determined from molecular dynamic simulations of a pure PE crystal. A finite deformation crystal plasticity model was used to describe the crystals and an isotropic viscoplastic model was used for the amorphous phase. The results show that yielding in UHMWPE macrofibrils under axial tension is dominated by the slip in the oriented crystals, while yielding under transverse compression and shear is dominated by slips in both the oriented and lamellar crystals. The results also show that the axial modulus and strength are mainly determined by the volume fraction of the oriented crystals and are insensitive to the arrangements of the lamellar crystals when the modulus of the amorphous phase is significantly smaller than that of the crystals. In contrast, the arrangement and size of the lamellar crystals have a significant effect on the stiffness and strength under transverse compression and shear. These findings can provide a guide for new materials and processing design to improve the properties of UHMWPE fibers by controlling the macrofibrillar morphologies.

High efficiency machining technology and equipment for edge chamfer of KDP crystals

NASA Astrophysics Data System (ADS)

Chen, Dongsheng; Wang, Baorui; Chen, Jihong

2016-10-01

Potassium dihydrogen phosphate (KDP) is a type of nonlinear optical crystal material. To Inhibit the transverse stimulated Raman scattering of laser beam and then enhance the optical performance of the optics, the edges of the large-sized KDP crystal needs to be removed to form chamfered faces with high surface quality (RMS<5 nm). However, as the depth of cut (DOC) of fly cutting is usually several, its machining efficiency is too low to be accepted for chamfering of the KDP crystal as the amount of materials to be removed is in the order of millimeter. This paper proposes a novel hybrid machining method, which combines precision grinding with fly cutting, for crackless and high efficiency chamfer of KDP crystal. A specialized machine tool, which adopts aerostatic bearing linear slide and aerostatic bearing spindle, was developed for chamfer of the KDP crystal. The aerostatic bearing linear slide consists of an aerostatic bearing guide with linearity of 0.1 μm/100mm and a linear motor to achieve linear feeding with high precision and high dynamic performance. The vertical spindle consists of an aerostatic bearing spindle with the rotation accuracy (axial) of 0.05 microns and Fork type flexible connection precision driving mechanism. The machining experiment on flying and grinding was carried out, the optimize machining parameters was gained by a series of experiment. Surface roughness of 2.4 nm has been obtained. The machining efficiency can be improved by six times using the combined method to produce the same machined surface quality.

Molecular relaxation behavior and isothermal crystallization above glass transition temperature of amorphous hesperetin.

PubMed

Shete, Ganesh; Khomane, Kailas S; Bansal, Arvind Kumar

2014-01-01

The purpose of this paper was to investigate the relaxation behavior of amorphous hesperetin (HRN), using dielectric spectroscopy, and assessment of its crystallization kinetics above glass transition temperature (Tg ). Amorphous HRN exhibited both local (β-) and global (α-) relaxations. β-Relaxation was observed below Tg , whereas α-relaxation prominently emerged above Tg . β-Relaxation was found to be of Johari-Goldstein type and was correlated with α-process by coupling model. Secondly, isothermal crystallization experiments were performed at 363 K (Tg + 16.5 K), 373 K (Tg + 26.5 K), and 383 K (Tg + 36.5 K). The kinetics of crystallization, obtained from the normalized dielectric strength, was modeled using the Avrami model. Havriliak-Negami (HN) shape parameters, αHN and αHN .βHN , were analyzed during the course of crystallization to understand the dynamics of amorphous phase during the emergence of crystallites. HN shape parameters indicated that long range (α-like) were motions affected to a greater extent than short range (β-like) motions during isothermal crystallization studies at all temperature conditions. The variable behavior of α-like motions at different isothermal crystallization temperatures was attributed to evolving crystallites with time and increase in electrical conductivity with temperature. © 2013 Wiley Periodicals, Inc. and the American Pharmacists Association.

Static and dynamic friction in sliding colloidal monolayers

PubMed Central

Vanossi, Andrea; Manini, Nicola; Tosatti, Erio

2012-01-01

In a pioneer experiment, Bohlein et al. realized the controlled sliding of two-dimensional colloidal crystals over laser-generated periodic or quasi-periodic potentials. Here we present realistic simulations and arguments that besides reproducing the main experimentally observed features give a first theoretical demonstration of the potential impact of colloid sliding in nanotribology. The free motion of solitons and antisolitons in the sliding of hard incommensurate crystals is contrasted with the soliton–antisoliton pair nucleation at the large static friction threshold Fs when the two lattices are commensurate and pinned. The frictional work directly extracted from particles’ velocities can be analyzed as a function of classic tribological parameters, including speed, spacing, and amplitude of the periodic potential (representing, respectively, the mismatch of the sliding interface and the corrugation, or “load”). These and other features suggestive of further experiments and insights promote colloid sliding to a unique friction study instrument. PMID:23019582

Frizzled 7 and PIP2 binding by syntenin PDZ2 domain supports Frizzled 7 trafficking and signalling

NASA Astrophysics Data System (ADS)

Egea-Jimenez, Antonio Luis; Gallardo, Rodrigo; Garcia-Pino, Abel; Ivarsson, Ylva; Wawrzyniak, Anna Maria; Kashyap, Rudra; Loris, Remy; Schymkowitz, Joost; Rousseau, Frederic; Zimmermann, Pascale

2016-07-01

PDZ domain-containing proteins work as intracellular scaffolds to control spatio-temporal aspects of cell signalling. This function is supported by the ability of their PDZ domains to bind other proteins such as receptors, but also phosphoinositide lipids important for membrane trafficking. Here we report a crystal structure of the syntenin PDZ tandem in complex with the carboxy-terminal fragment of Frizzled 7 and phosphatidylinositol 4,5-bisphosphate (PIP2). The crystal structure reveals a tripartite interaction formed via the second PDZ domain of syntenin. Biophysical and biochemical experiments establish co-operative binding of the tripartite complex and identify residues crucial for membrane PIP2-specific recognition. Experiments with cells support the importance of the syntenin-PIP2 interaction for plasma membrane targeting of Frizzled 7 and c-jun phosphorylation. This study contributes to our understanding of the biology of PDZ proteins as key players in membrane compartmentalization and dynamics.

Spontaneous pairing and cooperative movements of micro-particles in a two dimensional plasma crystal

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhdanov, S. K.; Couëdel, L., E-mail: lenaic.couedel@univ-amu.fr; Nosenko, V.

2015-05-15

In an argon plasma of 20 W rf discharge at a pressure of 1.38 Pa, a stable highly ordered monolayer of microparticles is suspended. We observe spontaneous particle pairing when suddenly reducing the gas pressure. Special types of dynamical activity, in particular, entanglement and cooperative movements of coupled particles have been registered. In the course of the experiment first appeared single vertical pairs of particles, in further they gradually accumulated causing melting of the entire crystal. To record pairing events, the particle suspension is side-view imaged using a vertically extended laser sheet. The long-lasting pre-melting phase assured the credible recording and identificationmore » of isolated particle pairs. The high monolayer charge density is crucial to explain the spontaneous pairing events observed in our experiments as the mutual repulsion between the particles comprising the monolayer make its vertical extend thicker.« less

Oppositely charged colloids out of equilibrium

NASA Astrophysics Data System (ADS)

Vissers, T.

2010-11-01

Colloids are particles with a size in the range of a few nanometers up to several micrometers. Similar to atomic and molecular systems, they can form gases, liquids, solids, gels and glasses. Colloids can be used as model systems because, unlike molecules, they are sufficiently large to be studied directly with light microscopy and move sufficiently slow to study their dynamics. In this thesis, we study binary systems of polymethylmethacrylate (PMMA) colloidal particles suspended in low-polar solvent mixtures. Since the ions can still partially dissociate, a surface charge builds up which causes electrostatic interactions between the colloids. By carefully tuning the conditions inside the suspension, we make two kinds of particles oppositely charged. To study our samples, we use Confocal Laser Scanning Microscopy (CLSM). The positively and negatively charged particles can be distinguished by a different fluorescent dye. Colloids constantly experience a random motion resulting from random kicks of surrounding solvent molecules. When the attractions between the oppositely charged particles are weak, the particles can attach and detach many times and explore a lot of possible configurations and the system can reach thermodynamic equilibrium. For example, colloidal ‘ionic’ crystals consisting of thousands to millions of particles can form under the right conditions. When the attractions are strong, the system can become kinetically trapped inside a gel-like state. We observe that when the interactions change again, crystals can even emerge again from this gel-like phase. By using local order parameters, we quantitatively study the crystallization of colloidal particles and identify growth defects inside the crystals. We also study the effect of gravity on the growth of ionic crystals by using a rotating stage. We find that sedimentation can completely inhibit crystal growth and plays an important role in crystallization from the gel-like state. The surface potential and charge are studied by electrophoresis. Here, the velocity of the particles is measured while they are moving in an electric field. Using our real-space CLSM setup, we find that for a single-component system, the charge on the particles decreases with increasing volume fraction. Apart from structures that oppositely charged particles form close to thermodynamic equilibrium, we also study pattern formation when the system is driven out of equilibrium by an electric field. When oppositely charged particles are driven in opposite directions, the collisions between them cause particle of the same kind to form lanes. By combining our CLSM experiments with Brownian dynamics computer simulations, we study the structure and the dynamics of the suspension on the single-particle level. We find that the number of particles in a lane increases continuously with the field strength. By studying the dynamics and fluctuations parallel and perpendicular to the electric field direction, we identify the key mechanism of lane-formation. We show that pattern formation can easily become more complicated when we introduce alternating current (AC) fields. In addition to the formation of lanes parallel to the field-axis, bands of like-charged particles can form perpendicular to it. When the particles are sufficiently mobile, the system can be remixed again by changing the frequency. When AC-fields with higher field strengths are used, we show that complex patterns, including rotating instabilities, can emerge. The results in this thesis yield fundamental insight in electrophoresis, crystallization and pattern formation when systems are driven out of equilibrium. The results on lane- and band-formation can be relevant for the design of electronic ink (e-ink), where electrically driven oppositely charged particles are used to change the image on a piece of electronic paper.

Effect of temperature on the adsorption of sulfanilamide onto aluminum oxide and its molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Ji, Ying-xue; Wang, Feng-he; Duan, Lun-chao; Zhang, Fan; Gong, Xue-dong

2013-11-01

The effect of temperature on the adsorption of sulfanilamide (SA) onto aluminum oxide was researched through batch adsorption experiments, and was then simulated using the molecular dynamics (MD) method. The results show that SA can be adsorbed effectively by the adsorbent of aluminum oxide due to their interactions between SA molecule and the surface of aluminum oxide crystal, and temperature is a key factor which influences the adsorption efficiency obviously. The removal ratio of SA at 298 K is the highest among the selected temperatures (293 K, 298 K, 303 K). MD simulations revealed the interactions between SA molecules and (0 1 2) surface of aluminum oxide crystal at molecular level. The SA molecule has clung to the (0 1 2) face of aluminum oxide crystal, and its structure is deformed during its combining process with the surface. Both binding energies (Eb) and deformation energies (ΔEdeform) in the SA-aluminum oxide system follow the same order as: SA-Al2O3 (298 K) > SA-Al2O3 (293 K) > SA-Al2O3 (303 K). Their deformation energies are far less than their non-bonding energies. Analysis of radial distribution functions (RDFs) indicates that SA can be adsorbed effectively by aluminum oxide crystal mainly through non-bond interactions. The simulation results agree well with the experimental results, which verify the rationality and reliability of the MD simulation. The further MD simulations provide theoretically optimal temperature (301 K) for the adsorption of SA onto aluminum oxide. The molecular dynamics simulation will be useful for better understanding the adsorption mechanism of antibiotics onto metal oxides, which will also be helpful for optimizing experimental conditions to improve the adsorptive removal efficiency of antibiotics.

High-pressure dielectric studies on 1,6-anhydro-β -D-mannopyranose (plastic crystal) and 2,3,4-tri-O-acetyl-1,6-anhydro-β -D-glucopyranose (canonical glass)

NASA Astrophysics Data System (ADS)

Heczko, Dawid; Kamińska, Ewa; Minecka, Aldona; Dzienia, Andrzej; Jurkiewicz, Karolina; Tarnacka, Magdalena; Talik, Agnieszka; Kamiński, Kamil; Paluch, Marian

2018-05-01

Broadband Dielectric Spectroscopy was applied to investigate molecular dynamics of two anhydrosaccharides, i.e., 1,6-anhydro-β-D-mannopyranose, anhMAN (hydrogen-bonded system) and 2,3,4-tri-O-acetyl-1,6-anhydro-β-D-glucopyranose, ac-anhGLU (van der Waals material), at different thermodynamic conditions. Moreover, the reported data were compared with those recently published for two other H-bonded systems, i.e., 1,6-anhydro-β-D-glucopyranose (anhGLU) and D-glucose (D-GLU). A direct comparison of the dynamical behavior of the materials with a similar chemical structure but significantly differing by the degrees of freedom, complexity, and intermolecular interactions made it possible to probe the impact of compression on the fragility, Temperature-Pressure Superpositioning and pressure coefficient of the glassy crystal/glass transition temperatures (d Tg c/d p ; d Tg/d p ). Moreover, the correlation between d Tg c/d p determined experimentally from the high-pressure dielectric data and the Ehrenfest equation has been tested for the plastic crystals (anhGLU and anhMAN) for the first time. Interestingly, a satisfactory agreement was found between both approaches. It is a quite intriguing finding which can be rationalized by the fact that the studied materials are characterized by the low complexity (lower degrees of freedom with respect to the molecular mobility) as well as ordered internal structure. Therefore, one can speculate that in contrast to the ordinary glasses the dynamics of the plastic crystals might be described with the use of a single order parameter. However, to confirm this thesis further, pressure-volume-temperature (PVT) experiments enabling calculations of the Prigogine Defay ratio are required.

Reconstruction of viruses from solution x-ray scattering data

NASA Astrophysics Data System (ADS)

Zheng, Yibin; Doerschuk, Peter C.; Johnson, John E.

1995-08-01

A model-based method for reconstructing the 3D structure of icosahedrally-symmetric viruses from solution x-ray scattering is presented. An example of the reconstruction, for data from cowpea mosaic virus, is described. The major opportunity provided by solution x-ray scattering is the ability to study the dynamics of virus particles in solution, information that is not accessible to crystal x-ray diffraction experiments.

Dynamical Properties of a Living Nematic

NASA Astrophysics Data System (ADS)

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 negative charging of isotropic-nematic interfaces - was confirmed by the experiment. The provided modeling and experimental results are in a very good qualitative and quantitative agreement. At last, we studied living nematics experimentally. We worked with swimming bacteria Bacillus subtilis suspended in disodium cromoglycate (DSCG) liquid crystal. Using cylindrical confinement, we were able to observe quantization of nematics' bending instability. Our experimental results revealed a complex interplay between bacteria self-propulsion and nematics' elasticity in the presence of cylindrical confinements of different sizes.

Rapid crystallization during recycling of basaltic andesite tephra: timescales determined by reheating experiments

PubMed Central

Deardorff, Nicholas; Cashman, Katharine

2017-01-01

Microcrystalline inclusions within microlite-poor matrix are surprisingly common in low intensity eruptions around the world, yet their origin is poorly understood. Inclusions are commonly interpreted as evidence of crystallization along conduit margins. Alternatively, these clasts may be recycled from low level eruptions where they recrystallize by heating within the vent. We conducted a series of experiments heating basaltic andesite lapilli from temperatures below the glass transition (~690 °C) to above inferred eruption temperatures (>1150 °C) for durations of 2 to >60 minutes. At 690 °C < T < 800 °C, crystallization is evident after heating for ~20 minutes; at T > 800 °C, crystallization occurs in <5 minutes. At T ≥ 900 °C, all samples recrystallize extensively in 2–10 minutes, with pyroxenes, Fe-oxides, and plagioclase. Experimental crystallization textures closely resemble those observed in natural microcrystalline inclusions. Comparison of inclusion textures in lapilli from the active submarine volcano NW Rota-1, Mariana arc and subaerial volcano Stromboli suggest that characteristic signatures of clast recycling are different in the two environments. Specifically, chlorine assimilation provides key evidence of recycling in submarine samples, while bands of oxides bordering microcrystalline inclusions are unique to subaerial environments. Correct identification of recycling at basaltic vents will improve (lower) estimates of mass eruption rate and help to refine interpretations of eruption dynamics. PMID:28402339

Cooperative dynamics in ultrasoft 2D crystals

NASA Astrophysics Data System (ADS)

Sprakel, Joris; van der Meer, Berend; Dijkstra, Marjolein; van der Gucht, Jasper

2015-03-01

The creation, annihilation, and diffusion of defects in crystal lattices play an important role during crystal melting and deformation. Although it is well understood how defects form and react when crystals are subjected to external stresses, it remains unclear how crystals cope with internal stresses. We report a study in which we create a highly localized internal stress, by means of optical tweezing, in a crystal formed from micrometer-sized colloidal spheres and directly observe how the solid reacts using microscopy. We find that, even though the excitation is highly localized, a collective dance of colloidal particles results; these collective modes take the form of closed rings or open-ended strings, depending on the sequence of events which nucleate the rearrangements. Surprisingly, we find from Brownian Dynamics simulations that these cooperative dynamics are thermally-activated modes inherent to the crystal, and can even occur through a single, sufficiently large thermal fluctuation, resulting in the irreversible displacement of 100s of particles from their lattice sites.

Dynamic Photonic Materials Based on Liquid Crystals (Postprint)

DTIC Science & Technology

2013-09-01

AFRL-RX-WP-JA-2015-0059 DYNAMIC PHOTONIC MATERIALS BASED ON LIQUID CRYSTALS (POSTPRINT) Luciano De Sio and Cesare Umeton University...ON LIQUID CRYSTALS (POSTPRINT) 5a. CONTRACT NUMBER In-House 5b. GRANT NUMBER 5c. PROGRAM ELEMENT NUMBER 61102F 6. AUTHOR(S) (see back...10.1016/B978-0-444-62644-8.00001-7. 14. ABSTRACT Liquid crystals, combining optical non-linearity and self-organizing properties with fluidity, and being

Modelling of thermal field and point defect dynamics during silicon single crystal growth using CZ technique

NASA Astrophysics Data System (ADS)

Sabanskis, A.; Virbulis, J.

2018-05-01

Mathematical modelling is employed to numerically analyse the dynamics of the Czochralski (CZ) silicon single crystal growth. The model is axisymmetric, its thermal part describes heat transfer by conduction and thermal radiation, and allows to predict the time-dependent shape of the crystal-melt interface. Besides the thermal field, the point defect dynamics is modelled using the finite element method. The considered process consists of cone growth and cylindrical phases, including a short period of a reduced crystal pull rate, and a power jump to avoid large diameter changes. The influence of the thermal stresses on the point defects is also investigated.

DOE Office of Scientific and Technical Information (OSTI.GOV)

Li, Liang; Nachtergaele, Sigrid; Seddon, Annela M.

This paper utilizes cyclodextrin-based host-guest chemistry in a microfluidic device to modulate the crystallization of membrane proteins and the process of concentration of membrane protein samples. Methyl-{beta}-cyclodextrin (MBCD) can efficiently capture a wide variety of detergents commonly used for the stabilization of membrane proteins by sequestering detergent monomers. Reaction Center (RC) from Blastochloris viridis was used here as a model system. In the process of concentrating membrane protein samples, MBCD was shown to break up free detergent micelles and prevent them from being concentrated. The addition of an optimal amount of MBCD to the RC sample captured loosely bound detergentmore » from the protein-detergent complex and improved sample homogeneity, as characterized by dynamic light scattering. Using plug-based microfluidics, RC crystals were grown in the presence of MBCD, giving a different morphology and space group than crystals grown without MBCD. The crystal structure of RC crystallized in the presence of MBCD was consistent with the changes in packing and crystal contacts hypothesized for removal of loosely bound detergent. The incorporation of MBCD into a plug-based microfluidic crystallization method allows efficient use of limited membrane protein sample by reducing the amount of protein required and combining sparse matrix screening and optimization in one experiment. The use of MBCD for detergent capture can be expanded to develop cyclodextrin-derived molecules for fine-tuned detergent capture and thus modulate membrane protein crystallization in an even more controllable way.« less

Recent results and new hardware developments for protein crystal growth in microactivity

NASA Technical Reports Server (NTRS)

Delucas, L. J.; Long, M. M.; Moore, K. M.; Smith, C.; Carson, M.; Narayana, S. V. L.; Carter, D.; Clark, A. D., Jr.; Nanni, R. G.; Ding, J.

1993-01-01

Protein crystal growth experiments have been performed on 16 space shuttle missions since April, 1985. The initial experiments utilized vapor diffusion crystallization techniques similar to those used in laboratories for earth-based experiments. More recent experiments have utilized temperature induced crystallization as an alternative method for growing high quality protein crystals in microgravity. Results from both vapor diffusion and temperature induced crystallization experiments indicate that proteins grown in microgravity may be larger, display more uniform morphologies, and yield diffraction data to significantly higher resolutions than the best crystals of these proteins grown on earth.

Falls and fear of falling among community-dwelling seniors: the dynamic tension between exercising precaution and striving for independence.

PubMed

Ward-Griffin, Catherine; Hobson, Sandra; Melles, Pauline; Kloseck, Marita; Vandervoort, Anthony; Crilly, Richard

2004-01-01

The purpose of this phenomenological study was to explore the everyday experience of community-dwelling elders, with particular attention to seniors' perceptions of safety, fear of falling, independence, and quality of life. We also aimed to identify contextual factors that influence the health of elders who had fallen and/or had a fear of falling. Data from in-depth interviews with a purposeful sample (n = 9) of elders were analysed using interpretative analysis procedures. Both individual and team analysis was undertaken until interpretations of the experiences of the participants were inductively developed and crystallized into a holistic interpretation of the participants' shared experience. The holistic experience was comprised of two opposing, dynamic life forces: exercising precaution and striving for independence. Within each life force, participants used five major strategies that simultaneously constrained and expanded their life space. Health-promoting practice and policy implications, as well as areas for further research, are discussed.

Effects of mutations on active site conformation and dynamics of RNA-dependent RNA polymerase from Coxsackievirus B3.

PubMed

Shen, Hujun; Deng, Mingsen; Zhang, Yachao

2017-10-01

Recent crystal structures of RNA-dependent RNA polymerase (3D pol ) from Coxsackievirus B3 (CVB3) revealed that a tyrosine mutation at Phe364 (F364Y) resulted in structures with open active site whereas a hydrophobic mutation at Phe364 (F364A) led to conformations with closed active site. Besides, the crystal structures showed that the F364W mutation had no preference between the open and closed active sites, similar to wild-type. In this paper, we present a molecular dynamics (MD) study on CVB3 3D pol in order to address some important questions raised by experiments. First, MD simulations of F364Y and F364A were carried out to explore how these mutations at Phe364 influence active site dynamics and conformations. Second, MD simulations of wild-type and mutants were performed to discover the connection between active site dynamics and polymerase function. MD simulations reveal that the effect of mutations on active site dynamics is associated with the interaction between the structural motifs A and D in CVB3 3D pol . Interestingly, we discover that the active site state is influenced by the formation of a hydrogen bond between backbone atoms of Ala231 (in motif A) and Ala358 (in motif D), which has never been revealed before. Copyright © 2017 Elsevier Inc. All rights reserved.

Computer simulations of liquid crystals: Defects, deformations and dynamics

NASA Astrophysics Data System (ADS)

Billeter, Jeffrey Lee

1999-11-01

Computer simulations play an increasingly important role in investigating fundamental issues in the physics of liquid crystals. Presented here are the results of three projects which utilize the unique power of simulations to probe questions which neither theory nor experiment can adequately answer. Throughout, we use the (generalized) Gay-Berne model, a widely-used phenomenological potential which captures the essential features of the anisotropic mesogen shapes and interactions. First, we used a Molecular Dynamics simulation with 65536 Gay-Berne particles to study the behaviors of topological defects in a quench from the isotropic to the nematic phase. Twist disclination loops were the dominant defects, and we saw evidence for dynamical scaling. We observed the loops separating, combining and collapsing, and we also observed numerous non-singular type-1 lines which appeared to be intimately involved with many of the loop processes. Second, we used a Molecular Dynamics simulation of a sphere embedded in a system of 2048 Gay-Berne particles to study the effects of radial anchoring of the molecules at the sphere's surface. A saturn ring defect configuration was observed, and the ring caused a driven sphere (modelling the falling ball experiment) to experience an increased resistance as it moved through the nematic. Deviations from a linear relationship between the driving force and the terminal speed are attributed to distortions of the saturn ring which we observed. The existence of the saturn ring confirms theoretical predictions for small spheres. Finally, we constructed a model for wedge-shaped molecules and used a linear response approach in a Monte Carlo simulation to investigate the flexoelectric behavior of a system of 256 such wedges. Novel potential models as well as novel analytical and visualization techniques were developed for these projects. Once again, the emphasis throughout was to investigate questions which simulations alone can adequately answer.

Thermal expansion in dispersion-bound molecular crystals

DOE PAGES

Ko, Hsin -Yu; DiStasio, Robert A.; Santra, Biswajit; ...

2018-05-18

In this paper, we explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio molecular dynamics yields cell parameters accurate to within 2% of experiment for a set of pyridinelike molecular crystals at finite temperatures and pressures. From the experimental thermal expansion curve, we find that pyridine-I has a Debye temperature just above its melting point, indicating sizable NQE across the entire crystalline range of stability. We find that NQE lead to a substantial volume increase in pyridine-I (≈ 40% more than classical thermalmore » expansion at 153 K) and attribute this to intermolecular Pauli repulsion promoted by intramolecular quantum fluctuations. Finally, when predicting delicate properties such as the thermal expansivity, we show that many-body dispersion interactions and more sophisticated density functional approximations improve the accuracy of the theoretical model.« less

Optical pendulum effect in one-dimensional diffraction-thick porous silicon based photonic crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Novikov, V. B., E-mail: vb.novikov@physics.msu.ru; Svyakhovskiy, S. E.; Maydykovskiy, A. I.

We present the realization of the multiperiodic optical pendulum effect in 1D porous silicon photonic crystals (PhCs) under dynamical Bragg diffraction in the Laue scheme. The diffraction-thick PhC contained 360 spatial periods with a large variation of the refractive index of adjacent layers of 0.4. The experiments reveal switching of the light leaving the PhC between the two spatial directions, which correspond to Laue diffraction maxima, as the fundamental wavelength or polarization of the incident light is varied. A similar effect can be achieved when the temperature of the sample or the intensity of the additional laser beam illuminating themore » crystal are changed. We show that in our PhC structures, the spectral period of the pendulum effect is down to 5 nm, while the thermal period is about 10 °C.« less

Thermal expansion in dispersion-bound molecular crystals

NASA Astrophysics Data System (ADS)

Ko, Hsin-Yu; DiStasio, Robert A.; Santra, Biswajit; Car, Roberto

2018-05-01

We explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio molecular dynamics yields cell parameters accurate to within 2 % of experiment for a set of pyridinelike molecular crystals at finite temperatures and pressures. From the experimental thermal expansion curve, we find that pyridine-I has a Debye temperature just above its melting point, indicating sizable NQE across the entire crystalline range of stability. We find that NQE lead to a substantial volume increase in pyridine-I (≈40 % more than classical thermal expansion at 153 K) and attribute this to intermolecular Pauli repulsion promoted by intramolecular quantum fluctuations. When predicting delicate properties such as the thermal expansivity, we show that many-body dispersion interactions and more sophisticated density functional approximations improve the accuracy of the theoretical model.

Thermal expansion in dispersion-bound molecular crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Ko, Hsin -Yu; DiStasio, Robert A.; Santra, Biswajit

In this paper, we explore how anharmonicity, nuclear quantum effects (NQE), many-body dispersion interactions, and Pauli repulsion influence thermal properties of dispersion-bound molecular crystals. Accounting for anharmonicity with ab initio molecular dynamics yields cell parameters accurate to within 2% of experiment for a set of pyridinelike molecular crystals at finite temperatures and pressures. From the experimental thermal expansion curve, we find that pyridine-I has a Debye temperature just above its melting point, indicating sizable NQE across the entire crystalline range of stability. We find that NQE lead to a substantial volume increase in pyridine-I (≈ 40% more than classical thermalmore » expansion at 153 K) and attribute this to intermolecular Pauli repulsion promoted by intramolecular quantum fluctuations. Finally, when predicting delicate properties such as the thermal expansivity, we show that many-body dispersion interactions and more sophisticated density functional approximations improve the accuracy of the theoretical model.« less

Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of Cn-BTBT.

PubMed

Zhou, Yecheng; Deng, Wei-Qiao; Zhang, Hao-Li

2016-09-14

Cn-[1]benzothieno[3,2-b][1]-benzothiophene (BTBT) crystals show very high hole mobilities in experiments. These high mobilities are beyond existing theory prediction. Here, we employed different quantum chemistry methods to investigate charge transfer in Cn-BTBT crystals and tried to find out the reasons for the underestimation in the theory. It was found that the hopping rate estimated by the Fermi Golden Rule is higher than that of the Marcus theory due to the high temperature approximation and failure at the classic limit. More importantly, molecular dynamics simulations revealed that the phonon induced fluctuation of electronic transfer integral is much larger than the average of the electronic transfer integral itself. Mobilities become higher if simulations implement the phonon-electron coupling. This conclusion indicates that the phonon-electron coupling promotes charge transfer in organic semi-conductors at room temperature.

Phonon-electron coupling and tunneling effect on charge transport in organic semi-conductor crystals of Cn-BTBT

NASA Astrophysics Data System (ADS)

Zhou, Yecheng; Deng, Wei-Qiao; Zhang, Hao-Li

2016-09-01

Cn-[1]benzothieno[3,2-b][1]-benzothiophene (BTBT) crystals show very high hole mobilities in experiments. These high mobilities are beyond existing theory prediction. Here, we employed different quantum chemistry methods to investigate charge transfer in Cn-BTBT crystals and tried to find out the reasons for the underestimation in the theory. It was found that the hopping rate estimated by the Fermi Golden Rule is higher than that of the Marcus theory due to the high temperature approximation and failure at the classic limit. More importantly, molecular dynamics simulations revealed that the phonon induced fluctuation of electronic transfer integral is much larger than the average of the electronic transfer integral itself. Mobilities become higher if simulations implement the phonon-electron coupling. This conclusion indicates that the phonon-electron coupling promotes charge transfer in organic semi-conductors at room temperature.

Vibration Control of Deployable Astromast Boom: Preliminary Experiments

NASA Technical Reports Server (NTRS)

Swaminadham, M.; Hamilton, David A.

1994-01-01

This paper deals with the dynamic characterization of a flexible aerospace solar boom. The modeling issues and sine dwell vibration testing to determine natural frequencies and mode shapes of a continuous-longer on deployable ASTROMAST lattice boom are discussed. The details of the proof-of-concept piezoelectric active vibration experiments on a simple cantilever beam to control its vibrations are presented. The control parameters like voltage to the controller crystal and its location are investigated, to determine the effectiveness of control element to suppress selected resonant vibrations of the test specimen. Details of this experiment and plans for its future adaptation to the prototype structure are also discussed.

Multiscale crystal defect dynamics: A coarse-grained lattice defect model based on crystal microstructure

NASA Astrophysics Data System (ADS)

Lyu, Dandan; Li, Shaofan

2017-10-01

Crystal defects have microstructure, and this microstructure should be related to the microstructure of the original crystal. Hence each type of crystals may have similar defects due to the same failure mechanism originated from the same microstructure, if they are under the same loading conditions. In this work, we propose a multiscale crystal defect dynamics (MCDD) model that models defects by considering its intrinsic microstructure derived from the microstructure or material genome of the original perfect crystal. The main novelties of present work are: (1) the discrete exterior calculus and algebraic topology theory are used to construct a scale-up (coarse-grained) dual lattice model for crystal defects, which may represent all possible defect modes inside a crystal; (2) a higher order Cauchy-Born rule (up to the fourth order) is adopted to construct atomistic-informed constitutive relations for various defect process zones, and (3) an hierarchical strain gradient theory based finite element formulation is developed to support an hierarchical multiscale cohesive (process) zone model for various defects in a unified formulation. The efficiency of MCDD computational algorithm allows us to simulate dynamic defect evolution at large scale while taking into account atomistic interaction. The MCDD model has been validated by comparing of the results of MCDD simulations with that of molecular dynamics (MD) in the cases of nanoindentation and uniaxial tension. Numerical simulations have shown that MCDD model can predict dislocation nucleation induced instability and inelastic deformation, and thus it may provide an alternative solution to study crystal plasticity.

Lipidic cubic phase injector is a viable crystal delivery system for time-resolved serial crystallography

DOE PAGES

Nogly, Przemyslaw; Panneels, Valerie; Nelson, Garrett; ...

2016-08-22

Serial femtosecond crystallography (SFX) using X-ray free-electron laser sources is an emerging method with considerable potential for time-resolved pump-probe experiments. Here we present a lipidic cubic phase SFX structure of the light-driven proton pump bacteriorhodopsin (bR) to 2.3 Å resolution and a method to investigate protein dynamics with modest sample requirement. Time-resolved SFX (TR-SFX) with a pump-probe delay of 1 ms yields difference Fourier maps compatible with the dark to M state transition of bR. Importantly, the method is very sample efficient and reduces sample consumption to about 1 mg per collected time point. Accumulation of M intermediate within themore » crystal lattice is confirmed by time-resolved visible absorption spectroscopy. Furthermore, this study provides an important step towards characterizing the complete photocycle dynamics of retinal proteins and demonstrates the feasibility of a sample efficient viscous medium jet for TR-SFX.« less

Lipidic cubic phase injector is a viable crystal delivery system for time-resolved serial crystallography

DOE Office of Scientific and Technical Information (OSTI.GOV)

Nogly, Przemyslaw; Panneels, Valerie; Nelson, Garrett

Serial femtosecond crystallography (SFX) using X-ray free-electron laser sources is an emerging method with considerable potential for time-resolved pump-probe experiments. Here we present a lipidic cubic phase SFX structure of the light-driven proton pump bacteriorhodopsin (bR) to 2.3 Å resolution and a method to investigate protein dynamics with modest sample requirement. Time-resolved SFX (TR-SFX) with a pump-probe delay of 1 ms yields difference Fourier maps compatible with the dark to M state transition of bR. Importantly, the method is very sample efficient and reduces sample consumption to about 1 mg per collected time point. Accumulation of M intermediate within themore » crystal lattice is confirmed by time-resolved visible absorption spectroscopy. Furthermore, this study provides an important step towards characterizing the complete photocycle dynamics of retinal proteins and demonstrates the feasibility of a sample efficient viscous medium jet for TR-SFX.« less

Experiment and simulation of novel liquid crystal plasma mirrors for high contrast, intense laser pulses

PubMed Central

Poole, P. L.; Krygier, A.; Cochran, G. E.; Foster, P. S.; Scott, G. G.; Wilson, L. A.; Bailey, J.; Bourgeois, N.; Hernandez-Gomez, C.; Neely, D.; Rajeev, P. P.; Freeman, R. R.; Schumacher, D. W.

2016-01-01

We describe the first demonstration of plasma mirrors made using freely suspended, ultra-thin films formed dynamically and in-situ. We also present novel particle-in-cell simulations that for the first time incorporate multiphoton ionization and dielectric models that are necessary for describing plasma mirrors. Dielectric plasma mirrors are a crucial component for high intensity laser applications such as ion acceleration and solid target high harmonic generation because they greatly improve pulse contrast. We use the liquid crystal 8CB and introduce an innovative dynamic film formation device that can tune the film thickness so that it acts as its own antireflection coating. Films can be formed at a prolonged, high repetition rate without the need for subsequent realignment. High intensity reflectance above 75% and low-field reflectance below 0.2% are demonstrated, as well as initial ion acceleration experimental results that demonstrate increased ion energy and yield on shots cleaned with these plasma mirrors. PMID:27557592

Experiment and simulation of novel liquid crystal plasma mirrors for high contrast, intense laser pulses

DOE PAGES

Poole, P. L.; Krygier, A.; Cochran, G. E.; ...

2016-08-25

Here, we describe the first demonstration of plasma mirrors made using freely suspended, ultra-thin films formed dynamically and in-situ. We also present novel particle-in-cell simulations that for the first time incorporate multiphoton ionization and dielectric models that are necessary for describing plasma mirrors. Dielectric plasma mirrors are a crucial component for high intensity laser applications such as ion acceleration and solid target high harmonic generation because they greatly improve pulse contrast. We use the liquid crystal 8CB and introduce an innovative dynamic film formation device that can tune the film thickness so that it acts as its own antireflection coating.more » Films can be formed at a prolonged, high repetition rate without the need for subsequent realignment. High intensity reflectance above 75% and low-field reflectance below 0.2% are demonstrated, as well as initial ion acceleration experimental results that demonstrate increased ion energy and yield on shots cleaned with these plasma mirrors.« less

Lattice dynamics of A Sb2O6 (A =Cu , Co) with trirutile structure

NASA Astrophysics Data System (ADS)

Maimone, D. T.; Christian, A. B.; Neumeier, J. J.; Granado, E.

2018-03-01

Raman spectroscopy experiments on single crystals of CuSb2O6 and CoSb2O6 quasi-one-dimensional antiferromagnets with trirutile crystal structure were performed, with a focus on the first material. The observed Raman-active phonon modes and previously reported infrared-active modes were identified with the aid of ab initio lattice dynamics calculations. The structural transition between monoclinic β -CuSb2O6 and tetragonal α -CuSb2O6 phases at Ts=400 K is manifested in our spectra by a "repulsion" of two accidentally quasidegenerate symmetric modes below Ts, caused by a phonon mixing effect that is only operative in the monoclinic β -CuSb2O6 phase due to symmetry restrictions. Also, two specific phonons, associated with CuO6 octahedra rotation and with a Jahn-Teller elongation mode, soften and broaden appreciably as T →Ts . A crossover from a displacive to an order-disorder transition at Ts is inferred.

Two-Dimensional SiO2/VO2 Photonic Crystals with Statically Visible and Dynamically Infrared Modulated for Smart Window Deployment.

PubMed

Ke, Yujie; Balin, Igal; Wang, Ning; Lu, Qi; Tok, Alfred Iing Yoong; White, Timothy J; Magdassi, Shlomo; Abdulhalim, Ibrahim; Long, Yi

2016-12-07

Two-dimensional (2D) photonic structures, widely used for generating photonic band gaps (PBG) in a variety of materials, are for the first time integrated with the temperature-dependent phase change of vanadium dioxide (VO 2 ). VO 2 possesses thermochromic properties, whose potential remains unrealized due to an undesirable yellow-brown color. Here, a SiO 2 /VO 2 core/shell 2D photonic crystal is demonstrated to exhibit static visible light tunability and dynamic near-infrared (NIR) modulation. Three-dimensional (3D) finite difference time domain (FDTD) simulations predict that the transmittance can be tuned across the visible spectrum, while maintaining good solar regulation efficiency (ΔT sol = 11.0%) and high solar transmittance (T lum = 49.6%). Experiments show that the color changes of VO 2 films are accompanied by NIR modulation. This work presents a novel way to manipulate VO 2 photonic structures to modulate light transmission as a function of wavelength at different temperatures.

Lipidic cubic phase injector is a viable crystal delivery system for time-resolved serial crystallography

PubMed Central

Nogly, Przemyslaw; Panneels, Valerie; Nelson, Garrett; Gati, Cornelius; Kimura, Tetsunari; Milne, Christopher; Milathianaki, Despina; Kubo, Minoru; Wu, Wenting; Conrad, Chelsie; Coe, Jesse; Bean, Richard; Zhao, Yun; Båth, Petra; Dods, Robert; Harimoorthy, Rajiv; Beyerlein, Kenneth R.; Rheinberger, Jan; James, Daniel; DePonte, Daniel; Li, Chufeng; Sala, Leonardo; Williams, Garth J.; Hunter, Mark S.; Koglin, Jason E.; Berntsen, Peter; Nango, Eriko; Iwata, So; Chapman, Henry N.; Fromme, Petra; Frank, Matthias; Abela, Rafael; Boutet, Sébastien; Barty, Anton; White, Thomas A.; Weierstall, Uwe; Spence, John; Neutze, Richard; Schertler, Gebhard; Standfuss, Jörg

2016-01-01

Serial femtosecond crystallography (SFX) using X-ray free-electron laser sources is an emerging method with considerable potential for time-resolved pump-probe experiments. Here we present a lipidic cubic phase SFX structure of the light-driven proton pump bacteriorhodopsin (bR) to 2.3 Å resolution and a method to investigate protein dynamics with modest sample requirement. Time-resolved SFX (TR-SFX) with a pump-probe delay of 1 ms yields difference Fourier maps compatible with the dark to M state transition of bR. Importantly, the method is very sample efficient and reduces sample consumption to about 1 mg per collected time point. Accumulation of M intermediate within the crystal lattice is confirmed by time-resolved visible absorption spectroscopy. This study provides an important step towards characterizing the complete photocycle dynamics of retinal proteins and demonstrates the feasibility of a sample efficient viscous medium jet for TR-SFX. PMID:27545823

What’s in a drop? Correlating observations and outcomes to guide macromolecular crystallization experiments

PubMed Central

Luft, Joseph R.; Wolfley, Jennifer R.; Snell, Edward H.

2011-01-01

Observations of crystallization experiments are classified as specific outcomes and integrated through a phase diagram to visualize solubility and thereby direct subsequent experiments. Specific examples are taken from our high-throughput crystallization laboratory which provided a broad scope of data from 20 million crystallization experiments on 12,500 different biological macromolecules. The methods and rationale are broadly and generally applicable in any crystallization laboratory. Through a combination of incomplete factorial sampling of crystallization cocktails, standard outcome classifications, visualization of outcomes as they relate chemically and application of a simple phase diagram approach we demonstrate how to logically design subsequent crystallization experiments. PMID:21643490

Effect of compression rate on ice VI crystal growth using dDAC

NASA Astrophysics Data System (ADS)

Lee, Yun-Hee; Kim, Yong-Jae; Lee, Sooheyong; Cho, Yong Chan; Lee, Geun Woo; Frontier in Extreme Physics Team

It is well known that static and dynamic pressure give different results in many aspects. Understanding of crystal growth under such different pressure condition is one of the crucial issues for the formation of materials in the earth and planets. To figure out the crystal growth under the different pressure condition, we should control compression rate from static to dynamic pressurization. Here, we use a dynamic diamond anvil cell (dDAC) technique to study the effect of compression rate of ice VI crystal growth. Using dDAC with high speed camera, we monitored growth of a single crystal ice VI. A rounded ice crystal with rough surface was selected in the phase boundary of water and ice VI and then, its repetitive growth and melting has been carried out by dynamic operation of the pressure cell. The roughened crystal showed interesting growth transition with compression rate from three dimensional to two dimensional growth as well as faceting process. We will discuss possible mechanism of the growth change by compression rate with diffusion mechanism of water. This research was supported by the Converging Research Center Program through the Ministry of Science, ICT and Future Planning, Korea (NRF-2014M1A7A1A01030128).

Molecular-dynamic simulations of the thermophysical properties of hexanitrohexaazaisowurtzitane single crystal at high pressures and temperatures

NASA Astrophysics Data System (ADS)

Kozlova, S. A.; Gubin, S. A.; Maklashova, I. V.; Selezenev, A. A.

2017-11-01

Molecular dynamic simulations of isothermal compression parameters are performed for a hexanitrohexaazaisowurtzitane single crystal (C6H6O12N12) using a modified ReaxFF-log reactive force field. It is shown that the pressure-compression ratio curve for a single C6H6O12N12 crystal at constant temperature T = 300 K in pressure range P = 0.05-40 GPa is in satisfactory agreement with experimental compression isotherms obtained for a single C6H6O12N12 crystal. Hugoniot molecular-dynamic simulations of the shock-wave hydrostatic compression of a single C6H6O12N12 crystal are performed. Along with Hugoniot temperature-pressure curves, calculated shock-wave pressure-compression ratios for a single C6H6O12N12 crystal are obtained for a wide pressure range of P = 1-40 GPa. It is established that the percussive adiabat obtained for a single C6H6O12N12 crystal is in a good agreement with the experimental data. All calculations are performed using a LAMMPS molecular dynamics simulation software package that provides a ReaxFF-lg reactive force field to support the approach.

Defect-mediated phonon dynamics in TaS2 and WSe2

PubMed Central

Cremons, Daniel R.; Plemmons, Dayne A.; Flannigan, David J.

2017-01-01

We report correlative crystallographic and morphological studies of defect-dependent phonon dynamics in single flakes of 1T-TaS2 and 2H-WSe2 using selected-area diffraction and bright-field imaging in an ultrafast electron microscope. In both materials, we observe in-plane speed-of-sound acoustic-phonon wave trains, the dynamics of which (i.e., emergence, propagation, and interference) are strongly dependent upon discrete interfacial features (e.g., vacuum/crystal and crystal/crystal interfaces). In TaS2, we observe cross-propagating in-plane acoustic-phonon wave trains of differing frequencies that undergo coherent interference approximately 200 ps after initial emergence from distinct interfacial regions. With ultrafast bright-field imaging, the properties of the interfering wave trains are observed to correspond to the beat frequency of the individual oscillations, while intensity oscillations of Bragg spots generated from selected areas within the region of interest match well with the real-space dynamics. In WSe2, distinct acoustic-phonon dynamics are observed emanating and propagating away from structurally dissimilar morphological discontinuities (vacuum/crystal interface and crystal terrace), and results of ultrafast selected-area diffraction reveal thickness-dependent phonon frequencies. The overall observed dynamics are well-described using finite element analysis and time-dependent linear-elastic continuum mechanics. PMID:28503630

SSME single-crystal turbine blade dynamics

NASA Technical Reports Server (NTRS)

Moss, Larry A.

1988-01-01

A study was performrd to determine the dynamic characteristics of the Space Shuttle Main Engine high pressure fuel turbopump (HPFTP) blades made of single crystal (SC) material. The first and second stage drive turbine blades of HPFTP were examined. The nonrotating natural frequencies were determined experimentally and analytically. The experimental results of the SC second stage blade were used to verify the analytical procedures. The study examined the SC first stage blade natural frequencies with respect to crystal orientation at typical operating conditions. The SC blade dynamic response was predicted to be less than the directionally solidified base. Crystal axis orientation optimization indicated that the third mode interference will exist in any SC orientation.

SSME single crystal turbine blade dynamics

NASA Technical Reports Server (NTRS)

Moss, Larry A.; Smith, Todd E.

1987-01-01

A study was performed to determine the dynamic characteristics of the Space Shuttle main engine high pressure fuel turbopump (HPFTP) blades made of single crystal (SC) material. The first and second stage drive turbine blades of HPFTP were examined. The nonrotating natural frequencies were determined experimentally and analytically. The experimental results of the SC second stage blade were used to verify the analytical procedures. The analytical study examined the SC first stage blade natural frequencies with respect to crystal orientation at typical operating conditions. The SC blade dynamic response was predicted to be less than the directionally solidified blade. Crystal axis orientation optimization indicated the third mode interference will exist in any SC orientation.

Crystallization dynamics on curved surfaces

NASA Astrophysics Data System (ADS)

García, Nicolás A.; Register, Richard A.; Vega, Daniel A.; Gómez, Leopoldo R.

2013-07-01

We study the evolution from a liquid to a crystal phase in two-dimensional curved space. At early times, while crystal seeds grow preferentially in regions of low curvature, the lattice frustration produced in regions with high curvature is rapidly relaxed through isolated defects. Further relaxation involves a mechanism of crystal growth and defect annihilation where regions with high curvature act as sinks for the diffusion of domain walls. The pinning of grain boundaries at regions of low curvature leads to the formation of a metastable structure of defects, characterized by asymptotically slow dynamics of ordering and activation energies dictated by the largest curvatures of the system. These glassylike ordering dynamics may completely inhibit the appearance of the ground-state structures.

Mechanical and optical response of [100] lithium fluoride to multi-megabar dynamic pressures

NASA Astrophysics Data System (ADS)

Davis, Jean-Paul; Knudson, Marcus D.; Shulenburger, Luke; Crockett, Scott D.

2016-10-01

An understanding of the mechanical and optical properties of lithium fluoride (LiF) is essential to its use as a transparent tamper and window for dynamic materials experiments. In order to improve models for this material, we applied iterative Lagrangian analysis to ten independent sets of data from magnetically driven planar shockless compression experiments on single crystal [100] LiF to pressures as high as 350 GPa. We found that the compression response disagreed with a prevalent tabular equation of state for LiF that is commonly used to interpret shockless compression experiments. We also present complementary data from ab initio calculations performed using the diffusion quantum Monte Carlo method. The agreement between these two data sets lends confidence to our interpretation. In order to aid in future experimental analysis, we have modified the tabular equation of state to match the new data. We have also extended knowledge of the optical properties of LiF via shock-compression and shockless compression experiments, refining the transmissibility limit, measuring the refractive index to ˜300 GPa, and confirming the nonlinear dependence of the refractive index on density. We present a new model for the refractive index of LiF that includes temperature dependence and describe a procedure for correcting apparent velocity to true velocity for dynamic compression experiments.

Development of interatomic potential of Ge(1- x - y )Si x Sn y ternary alloy semiconductors for classical lattice dynamics simulation

NASA Astrophysics Data System (ADS)

Tomita, Motohiro; Ogasawara, Masataka; Terada, Takuya; Watanabe, Takanobu

2018-04-01

We provide the parameters of Stillinger-Weber potentials for GeSiSn ternary mixed systems. These parameters can be used in molecular dynamics (MD) simulations to reproduce phonon properties and thermal conductivities. The phonon dispersion relation is derived from the dynamical structure factor, which is calculated by the space-time Fourier transform of atomic trajectories in an MD simulation. The phonon properties and thermal conductivities of GeSiSn ternary crystals calculated using these parameters mostly reproduced both the findings of previous experiments and earlier calculations made using MD simulations. The atomic composition dependence of these properties in GeSiSn ternary crystals obtained by previous studies (both experimental and theoretical) and the calculated data were almost exactly reproduced by our proposed parameters. Moreover, the results of the MD simulation agree with the previous calculations made using a time-independent phonon Boltzmann transport equation with complicated scattering mechanisms. These scattering mechanisms are very important in complicated nanostructures, as they allow the heat-transfer properties to be more accurately calculated by MD simulations. This work enables us to predict the phonon- and heat-related properties of bulk group IV alloys, especially ternary alloys.

Direct measurements of multi-photon induced nonlinear lattice dynamics in semiconductors via time-resolved x-ray scattering.

PubMed

Williams, G Jackson; Lee, Sooheyong; Walko, Donald A; Watson, Michael A; Jo, Wonhuyk; Lee, Dong Ryeol; Landahl, Eric C

2016-12-22

Nonlinear optical phenomena in semiconductors present several fundamental problems in modern optics that are of great importance for the development of optoelectronic devices. In particular, the details of photo-induced lattice dynamics at early time-scales prior to carrier recombination remain poorly understood. We demonstrate the first integrated measurements of both optical and structural, material-dependent quantities while also inferring the bulk impulsive strain profile by using high spatial-resolution time-resolved x-ray scattering (TRXS) on bulk crystalline gallium arsenide. Our findings reveal distinctive laser-fluence dependent crystal lattice responses, which are not described by previous TRXS experiments or models. The initial linear expansion of the crystal upon laser excitation stagnates at a laser fluence corresponding to the saturation of the free carrier density before resuming expansion in a third regime at higher fluences where two-photon absorption becomes dominant. Our interpretations of the lattice dynamics as nonlinear optical effects are confirmed by numerical simulations and by additional measurements in an n-type semiconductor that allows higher-order nonlinear optical processes to be directly observed as modulations of x-ray diffraction lineshapes.

Direct measurements of multi-photon induced nonlinear lattice dynamics in semiconductors via time-resolved x-ray scattering

DOE PAGES

Williams, G. Jackson; Lee, Sooheyong; Walko, Donald A.; ...

2016-12-22

Nonlinear optical phenomena in semiconductors present several fundamental problems in modern optics that are of great importance for the development of optoelectronic devices. In particular, the details of photo-induced lattice dynamics at early time-scales prior to carrier recombination remain poorly understood. We demonstrate the first integrated measurements of both optical and structural, material-dependent quantities while also inferring the bulk impulsive strain profile by using high spatial-resolution time-resolved x-ray scattering (TRXS) on bulk crystalline gallium arsenide. Our findings reveal distinctive laser-fluence dependent crystal lattice responses, which are not described by previous TRXS experiments or models. The initial linear expansion of themore » crystal upon laser excitation stagnates at a laser fluence corresponding to the saturation of the free carrier density before resuming expansion in a third regime at higher fluences where two-photon absorption becomes dominant. Our interpretations of the lattice dynamics as nonlinear optical effects are confirmed by numerical simulations and by additional measurements in an n-type semiconductor that allows higher-order nonlinear optical processes to be directly observed as modulations of x-ray diffraction lineshapes.« less

Direct measurements of multi-photon induced nonlinear lattice dynamics in semiconductors via time-resolved x-ray scattering

DOE Office of Scientific and Technical Information (OSTI.GOV)

Williams, G. Jackson; Lee, Sooheyong; Walko, Donald A.

Nonlinear optical phenomena in semiconductors present several fundamental problems in modern optics that are of great importance for the development of optoelectronic devices. In particular, the details of photo-induced lattice dynamics at early time-scales prior to carrier recombination remain poorly understood. We demonstrate the first integrated measurements of both optical and structural, material-dependent quantities while also inferring the bulk impulsive strain profile by using high spatial-resolution time-resolved x-ray scattering (TRXS) on bulk crystalline gallium arsenide. Our findings reveal distinctive laser-fluence dependent crystal lattice responses, which are not described by previous TRXS experiments or models. The initial linear expansion of themore » crystal upon laser excitation stagnates at a laser fluence corresponding to the saturation of the free carrier density before resuming expansion in a third regime at higher fluences where two-photon absorption becomes dominant. Our interpretations of the lattice dynamics as nonlinear optical effects are confirmed by numerical simulations and by additional measurements in an n-type semiconductor that allows higher-order nonlinear optical processes to be directly observed as modulations of x-ray diffraction lineshapes.« less

Pyrite footprinting of RNA

DOE Office of Scientific and Technical Information (OSTI.GOV)

Schlatterer, Joerg C., E-mail: joerg.schlatterer@einstein.yu.edu; Wieder, Matthew S.; Jones, Christopher D.

2012-08-24

Highlights: Black-Right-Pointing-Pointer RNA structure is mapped by pyrite mediated {sup {center_dot}}OH footprinting. Black-Right-Pointing-Pointer Repetitive experiments can be done in a powdered pyrite filled cartridge. Black-Right-Pointing-Pointer High {sup {center_dot}}OH reactivity of nucleotides imply dynamic role in Diels-Alderase catalysis. -- Abstract: In RNA, function follows form. Mapping the surface of RNA molecules with chemical and enzymatic probes has revealed invaluable information about structure and folding. Hydroxyl radicals ({sup {center_dot}}OH) map the surface of nucleic acids by cutting the backbone where it is accessible to solvent. Recent studies showed that a microfluidic chip containing pyrite (FeS{sub 2}) can produce sufficient {sup {center_dot}}OH tomore » footprint DNA. The 49-nt Diels-Alder RNA enzyme catalyzes the C-C bond formation between a diene and a dienophile. A crystal structure, molecular dynamics simulation and atomic mutagenesis studies suggest that nucleotides of an asymmetric bulge participate in the dynamic architecture of the ribozyme's active center. Of note is that residue U42 directly interacts with the product in the crystallized RNA/product complex. Here, we use powdered pyrite held in a commercially available cartridge to footprint the Diels-Alderase ribozyme with single nucleotide resolution. Residues C39 to U42 are more reactive to {sup {center_dot}}OH than predicted by the solvent accessibility calculated from the crystal structure suggesting that this loop is dynamic in solution. The loop's flexibility may contribute to substrate recruitment and product release. Our implementation of pyrite-mediated {sup {center_dot}}OH footprinting is a readily accessible approach to gleaning information about the architecture of small RNA molecules.« less

Molecular Dynamics Characterization of Protein Crystal Contacts in Aqueous Solutions

NASA Astrophysics Data System (ADS)

Pellicane, Giuseppe; Smith, Graham; Sarkisov, Lev

2008-12-01

We employ nonequilibrium molecular dynamics simulation to characterize the effective interactions between lysozyme molecules involved in the formation of two hydrophobic crystal contacts. We show that the effective interactions between crystal contacts do not exceed a few kT, the range of the attractive part of the potential is less than 4 Å, and, within this range, there is a significant depletion of water density between two protein contacts. Our findings highlight the different natures of protein crystallization and protein recognition processes.

Liquid crystal interfaces: Experiments, simulations and biosensors

NASA Astrophysics Data System (ADS)

Popov, Piotr

Interfacial phenomena are ubiquitous and extremely important in various aspects of biological and industrial processes. For example, many liquid crystal applications start by alignment with a surface. The underlying mechanisms of the molecular organization of liquid crystals at an interface are still under intensive study and continue to be important to the display industry in order to develop better and/or new display technology. My dissertation research has been devoted to studying how complex liquid crystals can be guided to organize at an interface, and to using my findings to develop practical applications. Specifically, I have been working on developing biosensors using liquid-crystal/surfactant/lipid/protein interactions as well as the alignment of low-symmetry liquid crystals for potential new display and optomechanical applications. The biotechnology industry needs better ways of sensing biomaterials and identifying various nanoscale events at biological interfaces and in aqueous solutions. Sensors in which the recognition material is a liquid crystal naturally connects the existing knowledge and experience of the display and biotechnology industries together with surface and soft matter sciences. This dissertation thus mainly focuses on the delicate phenomena that happen at liquid interfaces. In the introduction, I start by defining the interface and discuss its structure and the relevant interfacial forces. I then introduce the general characteristics of biosensors and, in particular, describe the design of biosensors that employ liquid crystal/aqueous solution interfaces. I further describe the basic properties of liquid crystal materials that are relevant for liquid crystal-based biosensing applications. In CHAPTER 2, I describe the simulation methods and experimental techniques used in this dissertation. In CHAPTER 3 and CHAPTER 4, I present my computer simulation work. CHAPTER 3 presents insight of how liquid crystal molecules are aligned by hydrocarbon surfaces at the atomic level. I show that the vertical alignment of a rod-like liquid crystal molecule first requires its insertion into the alignment layer. In CHAPTER 4, I investigate the Brownian behavior of a tracer molecule at an oil/water interface and explain the experimentally-observed anomaly of its increased mobility. Following my molecular dynamics simulation studies of liquid interfaces, I continue my work in CHAPTER 5 with experimental research. I employ the high sensitivity of liquid crystal alignment to the presence of amphiphiles adsorbed to the liquid crystal surface from water for potential biosensor applications. I propose a more accurate method of sensing using circular polarization and spectrophotometry. In CHAPTER 6, I investigate if cholesteric and smectic liquid crystals can potentially offer new modes of biosensing. In CHAPTER 7, I describe preliminary results toward constructing a liquid crystal biosensor platform with capabilities of specific sensitivity using proteins and antibodies. Finally in CHAPTER 8, I summarize the findings of my studies and research and suggest possible future experiments to further advance our knowledge in interfacial science for future applications.

Quantifying dynamic rheology, phase interactions and strain localisation in deforming three phase magmas using high-speed x-ray tomography

NASA Astrophysics Data System (ADS)

Dobson, Katherine; Pistone, Mattia; Fife, Julie; Cordonnier, Benoit; Blundy, Jon; Dingwell, Don; Lee, Peter

2015-04-01

The crystal and bubble cargoes of magmas are critical to controlling magma mobility and rheology. These cargos vary in both time and space and the local, and bulk, rheological behaviour are correspondingly heterogeneous. Tracking how these heterogeneous cargoes evolve, and how crystals and bubbles interact with each other in deforming systems is a critical challenge in volcanology, as these processes control both the chemical and physical evolution of the magma, including phenomena such as melt-crystal segregation, strain localisation, and fragmentation. The only methodology available to track these processes in real time, and at the scale of individual melt-crystal-bubble interactions is high speed x-ray tomography. This non-destructive imaging technique allows the rapid acquisition of sequential 3D images that capture the physical, and to some degree chemical, microstructure of the sample during a deformation cycle. We utilise in situ tomographic methods developed in materials science to perfume magmatic deformation experiments on synthesized three phase systems at magmatic temperatures. Through a novel combination of a high temperature laser heating system [1] in situ micro-precision deformation apparatus [2] and the temporal and spatial resolution available at the TOMCAT beam line at the Swiss Light Source synchrotron facility we performed in situ observations of the microstructural evolution of a synthesized anhydrous borosilicate melt seeded with a variable concentration of non-reactive rutile crystals and air bubbles (30-70 volume %). The experiments were conducted at 800-1000C, under constant deformation rates of 0.25-5.00 microns/second. Each 3D image has 2D and 3D spatial resolution of approximately 3 microns per pixel, and each 3D image took ~3 seconds to acquire. Here we present this innovative high speed, high temperature, syn-deformation tomographic data , and show how it can be used to trace the location and local distribution of each crystal and bubble within a small volume cylindrical experimental charge (3mm diameter, 5mm length) undergoing shear along a single vertical plane. By qualitative and quantitative analysis of the sequential images collected over 5-15 minute deformation cycles we track the local bubble, crystal and melt concentrations on a range of spatial scales. From this we calculate a spatially heterogeneous and dynamic local viscosity [3] and assess our results against recently developed 3-phase rheological models [4]. We will present how this real time 4D information can be used to quantify the dynamics of magma motion, discuss the implications of spatially and temporally variable rheological behaviours, and show how this novel technique can be integrated with other volcanology methods to improve our understanding of volcanic and magmatic processes. [1] Fife et al. 2012. J. Synchrotron Rad. 19, 352-358 [2] Kareh et al. 2014 Nature Comm. 5 4464. [3] Giordano, et al. 2008 EPSL 271 123-134. [4] Truby et al. 2015 P.Roy.Soc.A. 2015471 20140557

Large fraction of crystal directions leads to ion channeling

NASA Astrophysics Data System (ADS)

Nordlund, K.; Djurabekova, F.; Hobler, G.

2016-12-01

It is well established that when energetic ions are moving in crystals, they may penetrate much deeper if they happen to be directed in some specific crystal directions. This `channeling' effect is utilized for instance in certain ion beam analysis methods and has been described by analytical theories and atomistic computer simulations. However, there have been very few systematic studies of channeling in directions other than the principal low-index ones. We present here a molecular dynamics-based approach to calculate ion channeling systematically over all crystal directions, providing ion `channeling maps' that easily show in which directions channeling is expected. The results show that channeling effects can be quite significant even at energies below 1 keV, and that in many cases, significant planar channeling occurs also in a wide range of crystal directions between the low-index principal ones. In all of the cases studied, a large fraction (˜20 -60 % ) of all crystal directions show channeling. A practical implication of this is that modern experiments on randomly oriented nanostructures will have a large probability of channeling. It also means that when ion irradiations are carried out on polycrystalline samples, channeling effects on the results cannot a priori be assumed to be negligible. The maps allow for easy selection of good `nonchanneling' directions in experiments or alternatively finding wide channels for beneficial uses of channeling. We implement channeling theory to also give the fraction of channeling directions in a manner directly comparable to the simulations. The comparison shows good qualitative agreement. In particular, channeling theory is very good at predicting which channels are active at a given energy. This is true down to sub-keV energies, provided the penetration depth is not too small.

A New Titanium-Bearing Calcium Aluminosilicate Phase. 1; Meteoritic Occurrences and Formation in Synthetic Systems

NASA Technical Reports Server (NTRS)

Paque, Julie M.; Beckett, John R.; Barber, David J.; Stolper, Edward M.

1994-01-01

A new titanium-bearing calcium aluminosilicate mineral has been identified in coarse-grained calcium-aluminum-rich inclusions (CAIs) from carbonaceous chondrites. The formula for this phase, which we have temporarily termed "UNK," is Ca3Ti(AlTi)2(Si,Al)3O14, and it is present in at least 8 of the 20 coarse-grained CAIs from the Allende CV3 chondrite examined as part of this project. The phase occurs in Types A and B1 inclusions as small tabular crystals oriented along two mutually perpendicular planes in melilite. UNK crystallizes from melts in dynamic crystallization experiments conducted in air from four bulk compositions modeled after Types A, B1, B2 and C inclusions. Cooling rates resulting in crystallization of UNK ranged from 0.5 to 200 C/h from maximum (initial) temperatures of 1375 to 1580 C. Only below 1190 C does UNK itself begin to crystallize. To first order, the presence or absence of UNK from individual experiments can be understood in terms of the compositions of residual melts and nucleation probabilities. Compositions of synthetic and meteoritic LINK are very similar in terms of major oxides, differing only in the small amounts of trivalent Ti (7-13% of total Ti) in meteoritic samples. UNK crystallized from the Type A analog is similar texturally to that found in CAls, although glass, which is typically associated with synthetic UN& is not observed in meteoritic occurrences. A low Ti end-member of UNK ("Si-UNK") with a composition new that of Ca3Al2Si4O14 was produced in a few samples from the Type B1 analog. This phase has not been found in the meteoritic inclusions.

A new titanium-bearing calcium aluminosilicate phase. 1: Meteoritic occurrences and formation in synthetic systems

NASA Technical Reports Server (NTRS)

Paque, Julie M.; Beckett, John R.; Barber, David J.; Stolper, Edward M.

1994-01-01

A new titanium-bearing calcium aluminosilicate mineral has been identified in coarse-grained calcium-aluminum-rich inclusions (CAIs) from carbonaceous chondrites. The formula for this phase, which we have temporarily termed 'UNK,' is Ca3Ti(Al,Ti)2(Si,Al)3O14, and it is present in at least 8 of the 20 coarse-grained CAIs from the Allende CV3 chondrite examined as part of this project. The phase occurs in Types A and B1 inclusions as small tabular crystal oriented along two mutually perpendicular planes in melilite. UNK crystallizes from melts in dynamic crystallization experiments conducted in air from four bulk compositions modeled after Types A, B1, B2 and C inclusions. Cooling rates resulting in crystallization of UNK ranged from 0.5 to 200 C/h from maximum (initial) temperatures of 1375 to 1580 C. Only below 1190 C does UNK itself begin to crystallize. To first order, the presence or absence of UNK from individual experiments can be understood in terms of the compositions of residual melts and nucleation probabilities. Compositions of synthetic and meteoritic UNK are very similar in terms of major oxides, differing only in the small amounts of trivalent Ti(7-13% of total Ti) in meteoritic samples. UNK crystallized from the Type A analog is similar texturally to that found in CAIs, although glass, which is typically associated with synthetic UNK, is not observed in the meteoritic occurrences. A low Ti end-member of UNK ('Si-UNK') with a composition near that of Ca3Al2Si4O14 was produced in a few samples from the Type B1 analog. This phase has not been found in the meteoritic inclusions.

A mechanism for dynamic lateral polarization in CdZnTe under high flux x-ray irradiation

NASA Astrophysics Data System (ADS)

Bale, Derek S.; Soldner, Stephen A.; Szeles, Csaba

2008-02-01

It has been observed that pixillated CdZnTe detectors fabricated from crystals with low hole transport properties (μhτh<10-5cm2V-1) experience a dynamic lateral polarization when exposed to a high flux of x-rays. In this effect, counts are transferred from pixels near the edge of the irradiated region to pixels in the interior. In this letter, we propose a mechanism capable of explaining the observed dynamical effect. The mechanism is based on a transverse electric field that is generated due to space charge that builds within the material. This transverse field, in turn, is responsible for the altered carrier trajectories toward the center of the irradiated region.

Multinuclear solid film state NMR studies of metal oxide catalysts and minerals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Maxwell, R.S.; Stec, D.F.; Ellis, P.D.

1996-10-01

Several of our investigations of heterogeneous process by novel NMR experiments and analyses are reviewed and the utility and limitations of NMR spectroscopy for these areas discussed. Out studies have included the following: dynamics and arrangements of proton-containing adsorbates, primarily Bronsted acid sites and water, on the surface of zirconia and alumina catalysts; hydrogen dynamics and coordinates in synthetic aluminum oxyhydroxides; phase separation and crystallinity of synthetic minerals. In combination with the complementary results obtained in our laboratory via infrared spectroscopy, thermal analysis (primarily TGA and DSC), and catalytic activity measurements, these NMR data provide unique and valuable information onmore » atomic and molecular dynamics, identities, and structures without requiring pristine, single crystal specimens.« less

On thermal conditions and properties of thallium bromide single crystals grown by the Electro Dynamic Gradient method

NASA Astrophysics Data System (ADS)

Zheng, Zhiping; Yu, Yongtao; Gong, Shuping; Fu, Qiuyun; Zhou, Dongxiang

2013-05-01

The Electro Dynamic Gradient (EDG) method has been proved to be a feasible way to grow TlBr crystals in our previous work. In this research, the influence of thermal conditions such as cooling rate during growth process on the crystal performance was investigated. Crystals of approximately 12 mm diameter were obtained by the EDG method at different cooling rates during the growth process, and the quality of the crystals was routinely evaluated by X-ray diffraction (XRD), infrared (IR) and ultraviolet (UV) transmission, I-V measurement and energy response spectrum. The results proved that thermal conditions during growth had a profound influence on the characteristics of the crystals.

Real-time measurements of crystallization processes in viscoelastic polymeric photonic crystals

NASA Astrophysics Data System (ADS)

Snoswell, David R. E.; Finlayson, Chris E.; Zhao, Qibin; Baumberg, Jeremy J.

2015-11-01

We present a study of the dynamic shear ordering of viscoelastic photonic crystals, based on core-shell polymeric composite particles. Using an adapted shear-cell arrangement, the crystalline ordering of the material under conditions of oscillatory shear is interrogated in real time, through both video imaging and from the optical transmission spectra of the cell. In order to gain a deeper understanding of the macroscopic influences of shear on the crystallization process in this solvent-free system, the development of bulk ordering is studied as a function of the key parameters including duty cycle and shear-strain magnitude. In particular, optimal ordering is observed from a prerandomized sample at shear strains of around 160%, for 1-Hz oscillations. This ordering reaches completion over time scales of order 10 s. These observations suggest significant local strains are needed to drive nanoparticles through energy barriers, and that local creep is needed to break temporal symmetry in such high-viscosity nanoassemblies. Crystal shear-melting effects are also characterized under conditions of constant shear rate. These quantitative experiments aim to stimulate the development of theoretical models which can deal with the strong local particle interactions in this system.

High-energy e- /e+ spectrometer via coherent interaction in a bent crystal

NASA Astrophysics Data System (ADS)

Bagli, Enrico; Guidi, Vincenzo; Howard, Alexander

2018-01-01

We propose a novel spectrometer based on the crystal channeling effect capable of discriminating between positive and negative particles well beyond the TeV energy scale. The atomic order of a crystalline structure generates an electrostatic field built up by all the atoms in the crystals, which confines charged particle trajectories between neighbouring atomic planes. Through such an interaction in a tiny curved crystal, the same dynamical action on the highest energy particles as that of a huge superconducting magnet is achieved. Depending on the charge sign, points of equilibrium of the oscillatory motion under channeling lie between or on atomic planes for positive and negative particles, respectively, forcing positive particles to stably oscillate far from the planes, while negative ones repeatedly cross them. The different interaction rate with atomic planes causes a tremendous discrepancy between the deflection efficiency of positive and negative particles under channeling. We suggest the use of interactions between charged particles and oriented bent crystals as a novel non-cryogenic passive charge spectrometer to aid the search for dark matter in the Universe in satellite-borne experiment. The limited angular acceptance makes this technique particularly suited for directional local sources of energetic charged particles.

Dynamic Properties of DNA-Programmable Nanoparticle Crystallization.

PubMed

Yu, Qiuyan; Zhang, Xuena; Hu, Yi; Zhang, Zhihao; Wang, Rong

2016-08-23

The dynamics of DNA hybridization is very important in DNA-programmable nanoparticle crystallization. Here, coarse-grained molecular dynamics is utilized to explore the structural and dynamic properties of DNA hybridizations for a self-complementary DNA-directed nanoparticle self-assembly system. The hexagonal close-packed (HCP) and close-packed face-centered cubic (FCC) ordered structures are identified for the systems of different grafted DNA chains per nanoparticle, which are in good agreement with the experimental results. Most importantly, the dynamic crystallization processes of DNA hybridizations are elucidated by virtue of the mean square displacement, the percentage of hybridizations, and the lifetime of DNA bonds. The lifetime can be modeled by the DNA dehybridization, which has an exponential form. The lifetime of DNA bonds closely depends on the temperature. A suitable temperature for the DNA-nanoparticle crystallization is obtained in the work. Moreover, a too large volume fraction hinders the self-assembly process due to steric effects. This work provides some essential information for future design of nanomaterials.

Dynamically controlled crystallization method and apparatus and crystals obtained thereby

NASA Technical Reports Server (NTRS)

Arnowitz, Leonard (Inventor); Steinberg, Emanuel (Inventor)

2003-01-01

A method and apparatus for dynamically controlling the crystallization of molecules including a crystallization chamber (14) or chambers for holding molecules in a precipitant solution, one or more precipitant solution reservoirs (16, 18), communication passages (17, 19) respectively coupling the crystallization chamber(s) with each of the precipitant solution reservoirs, and transfer mechanisms (20, 21, 22, 24, 26, 28) configured to respectively transfer precipitant solution between each of the precipitant solution reservoirs and the crystallization chamber(s). The transfer mechanisms are interlocked to maintain a constant volume of precipitant solution in the crystallization chamber(s). Precipitant solutions of different concentrations are transferred into and out of the crystallization chamber(s) to adjust the concentration of precipitant in the crystallization chamber(s) to achieve precise control of the crystallization process. The method and apparatus can be used effectively to grow crystals under reduced gravity conditions such as microgravity conditions of space, and under conditions of reduced or enhanced effective gravity as induced by a powerful magnetic field.

Molecular mechanism of polymer-assisting supersaturation of poorly water-soluble loratadine based on experimental observations and molecular dynamic simulations.

PubMed

Zhang, Shenwu; Sun, Mengchi; Zhao, Yongshan; Song, Xuyang; He, Zhonggui; Wang, Jian; Sun, Jin

2017-10-01

Polymers have been usually used to retard nucleation and crystal growth in order to maintain supersaturation, yet their roles in inhibition of nucleation and crystal growth are poorly understood. In our work, the polymer-based supersaturation performances and molecular mechanisms of poorly aqueous soluble loratadine were investigated. Two common hydrophilic polymers (hydroxylpropylmethyl cellulose acetate succinate (HPMC-AS) and poly(vinylpyrrolidone-co-vinyl-acetate) (PVP-VA)) were used. It was found that HPMC-AS was a better polymer to prevent drug molecules from aggregation and to maintain the supersaturated state in solution than PVP-VA. The in vitro dissolution experiments showed that HPMC-AS solid dispersions had more rapid release at pH 4.5 and 6.8 media than PVP-VA solid dispersions under the un-sink condition. Moreover, molecular dynamic simulation results showed that HPMC-AS was more firmly absorbed onto a surface of the drug nanoparticles than PVP-VA due to bigger hydrophobic areas of HPMC-AS. Thereby, crystallization process of loratadine was inhibited in the presence of water to provide prolonged stability of the supersaturated state. In conclusion, polymers played a key role in maintaining supersaturation state of loratadine solid dispersions by strong drug-polymer interactions and the hydrophobic characteristic of polymers.

Evaluation of hydrogen bond networks in cellulose Iβ and II crystals using density functional theory and Car-Parrinello molecular dynamics.

PubMed

Hayakawa, Daichi; Nishiyama, Yoshiharu; Mazeau, Karim; Ueda, Kazuyoshi

2017-09-08

Crystal models of cellulose Iβ and II, which contain various hydrogen bonding (HB) networks, were analyzed using density functional theory and Car-Parrinello molecular dynamics (CPMD) simulations. From the CPMD trajectories, the power spectra of the velocity correlation functions of hydroxyl groups involved in hydrogen bonds were calculated. For the Iβ allomorph, HB network A, which is dominant according to the neutron diffraction data, was stable, and the power spectrum represented the essential features of the experimental IR spectra. In contrast, network B, which is a minor structure, was unstable because its hydroxymethyl groups reoriented during the CPMD simulation, yielding a different crystal structure to that determined by experiments. For the II allomorph, a HB network A is proposed based on diffraction data, whereas molecular modeling identifies an alternative network B. Our simulations showed that the interaction energies of the cellulose II (B) model are slightly more favorable than model II(A). However, the evaluation of the free energy should be waited for the accurate determination from the energy point of view. For the IR calculation, cellulose II (B) model reproduces the spectra better than model II (A). Copyright © 2017 Elsevier Ltd. All rights reserved.

Frazil-ice growth rate and dynamics in mixed layers and sub-ice-shelf plumes

NASA Astrophysics Data System (ADS)

Rees Jones, David W.; Wells, Andrew J.

2018-01-01

The growth of frazil or granular ice is an important mode of ice formation in the cryosphere. Recent advances have improved our understanding of the microphysical processes that control the rate of ice-crystal growth when water is cooled beneath its freezing temperature. These advances suggest that crystals grow much faster than previously thought. In this paper, we consider models of a population of ice crystals with different sizes to provide insight into the treatment of frazil ice in large-scale models. We consider the role of crystal growth alongside the other physical processes that determine the dynamics of frazil ice. We apply our model to a simple mixed layer (such as at the surface of the ocean) and to a buoyant plume under a floating ice shelf. We provide numerical calculations and scaling arguments to predict the occurrence of frazil-ice explosions, which we show are controlled by crystal growth, nucleation, and gravitational removal. Faster crystal growth, higher secondary nucleation, and slower gravitational removal make frazil-ice explosions more likely. We identify steady-state crystal size distributions, which are largely insensitive to crystal growth rate but are affected by the relative importance of secondary nucleation to gravitational removal. Finally, we show that the fate of plumes underneath ice shelves is dramatically affected by frazil-ice dynamics. Differences in the parameterization of crystal growth and nucleation give rise to radically different predictions of basal accretion and plume dynamics, and can even impact whether a plume reaches the end of the ice shelf or intrudes at depth.

Light-Activated Gigahertz Ferroelectric Domain Dynamics

NASA Astrophysics Data System (ADS)

Akamatsu, Hirofumi; Yuan, Yakun; Stoica, Vladimir A.; Stone, Greg; Yang, Tiannan; Hong, Zijian; Lei, Shiming; Zhu, Yi; Haislmaier, Ryan C.; Freeland, John W.; Chen, Long-Qing; Wen, Haidan; Gopalan, Venkatraman

2018-03-01

Using time- and spatially resolved hard x-ray diffraction microscopy, the striking structural and electrical dynamics upon optical excitation of a single crystal of BaTiO3 are simultaneously captured on subnanoseconds and nanoscale within individual ferroelectric domains and across walls. A large emergent photoinduced electric field of up to 20 ×106 V /m is discovered in a surface layer of the crystal, which then drives polarization and lattice dynamics that are dramatically distinct in a surface layer versus bulk regions. A dynamical phase-field modeling method is developed that reveals the microscopic origin of these dynamics, leading to gigahertz polarization and elastic waves traveling in the crystal with sonic speeds and spatially varying frequencies. The advances in spatiotemporal imaging and dynamical modeling tools open up opportunities for disentangling ultrafast processes in complex mesoscale structures such as ferroelectric domains.

Rheological flow laws for multiphase magmas: An empirical approach

NASA Astrophysics Data System (ADS)

Pistone, Mattia; Cordonnier, Benoît; Ulmer, Peter; Caricchi, Luca

2016-07-01

The physical properties of magmas play a fundamental role in controlling the eruptive dynamics of volcanoes. Magmas are multiphase mixtures of crystals and gas bubbles suspended in a silicate melt and, to date, no flow laws describe their rheological behaviour. In this study we present a set of equations quantifying the flow of high-viscosity (> 105 Pa·s) silica-rich multiphase magmas, containing both crystals (24-65 vol.%) and gas bubbles (9-12 vol.%). Flow laws were obtained using deformation experiments performed at high temperature (673-1023 K) and pressure (200-250 MPa) over a range of strain-rates (5 · 10- 6 s- 1 to 4 · 10- 3 s- 1), conditions that are relevant for volcanic conduit processes of silica-rich systems ranging from crystal-rich lava domes to crystal-poor obsidian flows. We propose flow laws in which stress exponent, activation energy, and pre-exponential factor depend on a parameter that includes the volume fraction of weak phases (i.e. melt and gas bubbles) present in the magma. The bubble volume fraction has opposing effects depending on the relative crystal volume fraction: at low crystallinity bubble deformation generates gas connectivity and permeability pathways, whereas at high crystallinity bubbles do not connect and act as ;lubricant; objects during strain localisation within shear bands. We show that such difference in the evolution of texture is mainly controlled by the strain-rate (i.e. the local stress within shear bands) at which the experiments are performed, and affect the empirical parameters used for the flow laws. At low crystallinity (< 44 vol.%) we observe an increase of viscosity with increasing strain-rate, while at high crystallinity (> 44 vol.%) the viscosity decreases with increasing strain-rate. Because these behaviours are also associated with modifications of sample textures during the experiment and, thus, are not purely the result of different deformation rates, we refer to ;apparent shear-thickening; and ;apparent shear-thinning; for the behaviours observed at low and high crystallinity, respectively. At low crystallinity, increasing deformation rate favours the transfer of gas bubbles in regions of high strain localisation, which, in turn, leads to outgassing and the observed increase of viscosity with increasing strain-rate. At high crystallinity gas bubbles remain trapped within crystals and no outgassing occurs, leading to strain localisation in melt-rich shear bands and to a decrease of viscosity with increasing strain-rate, behaviour observed also in crystal-bearing suspensions. Increasing the volume fraction of weak phases induces limited variation of the stress exponent and pre-exponential factor in both apparent shear-thickening and apparent shear-thinning regimes; conversely, the activation energy is strongly dependent on gas bubble and melt volume fractions. A transient rheology from apparent shear-thickening to apparent shear-thinning behaviour is observed for a crystallinity of 44 vol.%. The proposed equations can be implemented in numerical models dealing with the flow of crystal- and bubble-bearing magmas. We present results of analytical simulations showing the effect of the rheology of three-phase magmas on conduit flow dynamics, and show that limited bubble volumes (< 10 vol.%) lead to strain localisation at the conduit margins during the ascent of crystal-rich lava domes and crystal-poor obsidian flows.

Advection of nematic liquid crystals by chaotic flow

NASA Astrophysics Data System (ADS)

O'Náraigh, Lennon

2017-04-01

Consideration is given to the effects of inhomogeneous shear flow (both regular and chaotic) on nematic liquid crystals in a planar geometry. The Landau-de Gennes equation coupled to an externally prescribed flow field is the basis for the study: this is solved numerically in a periodic spatial domain. The focus is on a limiting case where the advection is passive, such that variations in the liquid-crystal properties do not feed back into the equation for the fluid velocity. The main tool for analyzing the results (both with and without flow) is the identification of the fixed points of the dynamical equations without flow, which are relevant (to varying degrees) when flow is introduced. The fixed points are classified as stable/unstable and further as either uniaxial or biaxial. Various models of passive shear flow are investigated. When tumbling is present, the flow is shown to have a strong effect on the liquid-crystal morphology; however, the main focus herein is on the case without tumbling. Accordingly, the main result of the work is that only the biaxial fixed point survives as a solution of the Q-tensor dynamics under the imposition of a general flow field. This is because the Q-tensor experiences not only transport due to advection but also co-rotation relative to the local vorticity field. A second result is that all families of fixed points survive for certain specific velocity fields, which we classify. We single out for close study those velocity fields for which the influence of co-rotation effectively vanishes along the Lagrangian trajectories of the imposed velocity field. In this scenario, the system exhibits coarsening arrest, whereby the liquid-crystal domains are "frozen in" to the flow structures, and the growth in their size is thus limited.

Fixed Target combined with Spectral Mapping: Approaching 100% Hit Rates for Serial Crystallography

PubMed Central

Pare-Labrosse, Olivier; Kuo, Anling; Marx, Alexander; Epp, Sascha W.; Sherrell, Darren A.; Eger, Bryan T.; Zhong, Yinpeng; Loch, Rolf; Mariani, Valerio; Alonso-Mori, Roberto; Nelson, Silke; Lemke, Henrik T.; Owen, Robin L.; Pearson, Arwen R.; Stuart, David I.; Ernst, Oliver P.; Mueller-Werkmeister, Henrike M.; Miller, R. J. Dwayne

2018-01-01

The advent of ultrafast highly brilliant coherent X-ray Free Electron Laser sources has driven the development of novel structure determination approaches for proteins, and promises visualisation of protein dynamics on the fastest timescales with full atomic resolution. Significant efforts are being applied to the development of sample delivery systems that allow these unique sources to be most efficiently exploited for high throughput serial femtosecond crystallography. We present here the next generation of a fixed target crystallography chip designed for rapid and reliable delivery of up to 11,259 protein crystals with high spatial precision. An experimental scheme for predetermining the positions of crystals in the chip by means of in-situ spectroscopy using a fiducial system for rapid, precise alignment and registration of the crystal positions is presented. This delivers unprecedented performance in serial crystallography experiments at room temperature under atmospheric pressure with a raw hit rate approaching 100% with an effective indexing rate of approximately 50%, increasing the efficiency of beam usage, and allowing the method to be applied to systems where the number of crystals is limited. PMID:27487825

Fixed target combined with spectral mapping: approaching 100% hit rates for serial crystallography.

PubMed

Oghbaey, Saeed; Sarracini, Antoine; Ginn, Helen M; Pare-Labrosse, Olivier; Kuo, Anling; Marx, Alexander; Epp, Sascha W; Sherrell, Darren A; Eger, Bryan T; Zhong, Yinpeng; Loch, Rolf; Mariani, Valerio; Alonso-Mori, Roberto; Nelson, Silke; Lemke, Henrik T; Owen, Robin L; Pearson, Arwen R; Stuart, David I; Ernst, Oliver P; Mueller-Werkmeister, Henrike M; Miller, R J Dwayne

2016-08-01

The advent of ultrafast highly brilliant coherent X-ray free-electron laser sources has driven the development of novel structure-determination approaches for proteins, and promises visualization of protein dynamics on sub-picosecond timescales with full atomic resolution. Significant efforts are being applied to the development of sample-delivery systems that allow these unique sources to be most efficiently exploited for high-throughput serial femtosecond crystallography. Here, the next iteration of a fixed-target crystallography chip designed for rapid and reliable delivery of up to 11 259 protein crystals with high spatial precision is presented. An experimental scheme for predetermining the positions of crystals in the chip by means of in situ spectroscopy using a fiducial system for rapid, precise alignment and registration of the crystal positions is presented. This delivers unprecedented performance in serial crystallography experiments at room temperature under atmospheric pressure, giving a raw hit rate approaching 100% with an effective indexing rate of approximately 50%, increasing the efficiency of beam usage and allowing the method to be applied to systems where the number of crystals is limited.

Effect of planetary rotation on the differentiation of a terrestrial magma ocean in spherical geometry

NASA Astrophysics Data System (ADS)

Hansen, Ulrich; Maas, Christian

2017-04-01

About 4.5 billion years ago the early Earth experienced several giant impacts that lead to one or more deep terrestrial magma oceans of global extent. The crystallization of these vigorously convecting magma oceans is of key importance for the chemical structure of the Earth, the subsequent mantle evolution as well as for the initial conditions for the onset of plate tectonics. Due to the fast planetary rotation of the early Earth and the small magma viscosity, rotation probably had a profound effect on early differentiation processes and could for example influence the presence and distribution of chemical heterogeneities in the Earth's mantle [e.g. Matyska et al., 1994, Garnero and McNamara, 2008]. Previous work in Cartesian geometry revealed a strong influence of rotation as well as of latitude on the crystal settling in a terrestrial magma ocean [Maas and Hansen, 2015]. Based on the preceding study we developed a spherical shell model that allows to study crystal settling in-between pole and equator as well as the migration of crystals between these regions. Further we included centrifugal forces on the crystals, which significantly affect the lateral and radial distribution of the crystals. Depending on the strength of rotation the particles accumulate at mid-latitude or at the equator. At high rotation rates the dynamics of fluid and particles are dominated by jet-like motions in longitudinal direction that have different directions on northern and southern hemisphere. All in all the first numerical experiments in spherical geometry agree with Maas and Hansen [2015] that the crystal distribution crucially depends on latitude, rotational strength and crystal density. References E. J. Garnero and A. K. McNamara. Structure and dynamics of earth's lower mantle. Science, 320(5876):626-628, 2008. C. Maas and U. Hansen. Eff ects of earth's rotation on the early di erentiation of a terrestrial magma ocean. Journal of Geophysical Research: Solid Earth, 120(11):7508-7525, 2015. C. Matyska, J. Moser, and D. A. Yuen. The potential influence of radiative heat transfer on the formation of megaplumes in the lower mantle. Earth and Planetary Science Letters, 125(1):255-266, 1994.

Fast-Moving Bacteria Self-Organize into Active Two-Dimensional Crystals of Rotating Cells

NASA Astrophysics Data System (ADS)

Petroff, Alexander P.; Wu, Xiao-Lun; Libchaber, Albert

2015-04-01

We investigate a new form of collective dynamics displayed by Thiovulum majus, one of the fastest-swimming bacteria known. Cells spontaneously organize on a surface into a visually striking two-dimensional hexagonal lattice of rotating cells. As each constituent cell rotates its flagella, it creates a tornadolike flow that pulls neighboring cells towards and around it. As cells rotate against their neighbors, they exert forces on one another, causing the crystal to rotate and cells to reorganize. We show how these dynamics arise from hydrodynamic and steric interactions between cells. We derive the equations of motion for a crystal, show that this model explains several aspects of the observed dynamics, and discuss the stability of these active crystals.

Understanding the barriers to crystal growth: dynamical simulation of the dissolution and growth of urea from aqueous solution.

PubMed

Piana, Stefano; Gale, Julian D

2005-02-16

Both the dissolution and growth of a molecular crystalline material, urea, has been studied using dynamical atomistic simulation. The kinetic steps of dissolution and growth are clearly identified, and the activation energies for each possible step are calculated. Our molecular dynamics simulations indicate that crystal growth on the [001] face is characterized by a nucleation and growth mechanism. Nucleation on the [001] urea crystal face is predicted to occur at a very high rate, followed by rapid propagation of the steps. The rate-limiting step for crystallization is actually found to be the removal of surface defects, rather than the initial formation of the next surface layer. Through kinetic Monte Carlo modeling of the surface growth, it is found that this crystal face evolves via a rough surface topography, rather than a clean layer-by-layer mechanism.

Predicting Crystallization of Amorphous Drugs with Terahertz Spectroscopy.

PubMed

Sibik, Juraj; Löbmann, Korbinian; Rades, Thomas; Zeitler, J Axel

2015-08-03

There is a controversy about the extent to which the primary and secondary dielectric relaxations influence the crystallization of amorphous organic compounds below the glass transition temperature. Recent studies also point to the importance of fast molecular dynamics on picosecond-to-nanosecond time scales with respect to the glass stability. In the present study we provide terahertz spectroscopy evidence on the crystallization of amorphous naproxen well below its glass transition temperature and confirm the direct role of Johari-Goldstein (JG) secondary relaxation as a facilitator of the crystallization. We determine the onset temperature Tβ above which the JG relaxation contributes to the fast molecular dynamics and analytically quantify the level of this contribution. We then show there is a strong correlation between the increase in the fast molecular dynamics and onset of crystallization in several chosen amorphous drugs. We believe that this technique has immediate applications to quantify the stability of amorphous drug materials.

Coulomb scatter of diamagnetic dust particles in a cusp magnetic trap under microgravity conditions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Myasnikov, M. I., E-mail: miasnikovmi@mail.ru; D’yachkov, L. G.; Petrov, O. F.

2017-02-15

The effect of a dc electric field on strongly nonideal Coulomb systems consisting of a large number (~10{sup 4}) of charged diamagnetic dust particles in a cusp magnetic trap are carried out aboard the Russian segment of the International Space Station (ISS) within the Coulomb Crystal experiment. Graphite particles of 100–400 μm in size are used in the experiments. Coulomb scatter of a dust cluster and the formation of threadlike chains of dust particles are observed experimentally. The processes observed are simulated by the molecular dynamics (MD) method.

Plasma crystal dynamics measured with a three-dimensional plenoptic camera

NASA Astrophysics Data System (ADS)

Jambor, M.; Nosenko, V.; Zhdanov, S. K.; Thomas, H. M.

2016-03-01

Three-dimensional (3D) imaging of a single-layer plasma crystal was performed using a commercial plenoptic camera. To enhance the out-of-plane oscillations of particles in the crystal, the mode-coupling instability (MCI) was triggered in it by lowering the discharge power below a threshold. 3D coordinates of all particles in the crystal were extracted from the recorded videos. All three fundamental wave modes of the plasma crystal were calculated from these data. In the out-of-plane spectrum, only the MCI-induced hot spots (corresponding to the unstable hybrid mode) were resolved. The results are in agreement with theory and show that plenoptic cameras can be used to measure the 3D dynamics of plasma crystals.

Plasma crystal dynamics measured with a three-dimensional plenoptic camera.

PubMed

Jambor, M; Nosenko, V; Zhdanov, S K; Thomas, H M

2016-03-01

Three-dimensional (3D) imaging of a single-layer plasma crystal was performed using a commercial plenoptic camera. To enhance the out-of-plane oscillations of particles in the crystal, the mode-coupling instability (MCI) was triggered in it by lowering the discharge power below a threshold. 3D coordinates of all particles in the crystal were extracted from the recorded videos. All three fundamental wave modes of the plasma crystal were calculated from these data. In the out-of-plane spectrum, only the MCI-induced hot spots (corresponding to the unstable hybrid mode) were resolved. The results are in agreement with theory and show that plenoptic cameras can be used to measure the 3D dynamics of plasma crystals.

Pore configuration landscape of granular crystallization.

PubMed

Saadatfar, M; Takeuchi, H; Robins, V; Francois, N; Hiraoka, Y

2017-05-12

Uncovering grain-scale mechanisms that underlie the disorder-order transition in assemblies of dissipative, athermal particles is a fundamental problem with technological relevance. To date, the study of granular crystallization has mainly focussed on the symmetry of crystalline patterns while their emergence and growth from irregular clusters of grains remains largely unexplored. Here crystallization of three-dimensional packings of frictional spheres is studied at the grain-scale using X-ray tomography and persistent homology. The latter produces a map of the topological configurations of grains within static partially crystallized packings. Using numerical simulations, we show that similar maps are measured dynamically during the melting of a perfect crystal. This map encodes new information on the formation process of tetrahedral and octahedral pores, the building blocks of perfect crystals. Four key formation mechanisms of these pores reproduce the main changes of the map during crystallization and provide continuous deformation pathways representative of the crystallization dynamics.

Pore configuration landscape of granular crystallization

PubMed Central

Saadatfar, M.; Takeuchi, H.; Robins, V.; Francois, N.; Hiraoka, Y.

2017-01-01

Uncovering grain-scale mechanisms that underlie the disorder–order transition in assemblies of dissipative, athermal particles is a fundamental problem with technological relevance. To date, the study of granular crystallization has mainly focussed on the symmetry of crystalline patterns while their emergence and growth from irregular clusters of grains remains largely unexplored. Here crystallization of three-dimensional packings of frictional spheres is studied at the grain-scale using X-ray tomography and persistent homology. The latter produces a map of the topological configurations of grains within static partially crystallized packings. Using numerical simulations, we show that similar maps are measured dynamically during the melting of a perfect crystal. This map encodes new information on the formation process of tetrahedral and octahedral pores, the building blocks of perfect crystals. Four key formation mechanisms of these pores reproduce the main changes of the map during crystallization and provide continuous deformation pathways representative of the crystallization dynamics. PMID:28497794

Pore configuration landscape of granular crystallization

NASA Astrophysics Data System (ADS)

Saadatfar, M.; Takeuchi, H.; Robins, V.; Francois, N.; Hiraoka, Y.

2017-05-01

Uncovering grain-scale mechanisms that underlie the disorder-order transition in assemblies of dissipative, athermal particles is a fundamental problem with technological relevance. To date, the study of granular crystallization has mainly focussed on the symmetry of crystalline patterns while their emergence and growth from irregular clusters of grains remains largely unexplored. Here crystallization of three-dimensional packings of frictional spheres is studied at the grain-scale using X-ray tomography and persistent homology. The latter produces a map of the topological configurations of grains within static partially crystallized packings. Using numerical simulations, we show that similar maps are measured dynamically during the melting of a perfect crystal. This map encodes new information on the formation process of tetrahedral and octahedral pores, the building blocks of perfect crystals. Four key formation mechanisms of these pores reproduce the main changes of the map during crystallization and provide continuous deformation pathways representative of the crystallization dynamics.

Channeling, Volume Reection and Gamma Emission Using 14GeV Electrons in Bent Silicon Crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Benson, Brandon

2015-08-14

High energy electrons can be deflected with very tight bending radius using a bent silicon crystal. This produces gamma radiation. As these crystals can be thin, a series of bent silicon crystals with alternating direction has the potential to produce coherent gamma radiation with reasonable energy of the driving electron beam. Such an electron crystal undulator offers the prospect for higher energy radiation at lower cost than current methods. Permanent magnetic undulators like LCLS at SLAC National Accelerator Laboratory are expensive and very large (about 100 m in case of the LCLS undulator). Silicon crystals are inexpensive and compact whenmore » compared to the large magnetic undulators. Additionally, such a high energy coherent light source could be used for probing through materials currently impenetrable by x-rays. In this work we present the experimental data and analysis of experiment T523 conducted at SLAC National Accelerator Laboratory. We collected the spectrum of gamma ray emission from 14 GeV electrons on a bent silicon crystal counting single photons. We also investigated the dynamics of electron motion in the crystal i.e. processes of channeling and volume reflection at 14 GeV, extending and building off previous work. Our single photon spectrum for the amorphous crystal orientation is consistent with bremsstrahlung radiation and the volume reflection crystal orientation shows a trend consistent with synchrotron radiation at a critical energy of 740 MeV. We observe that in these two cases the data are consistent, but we make no further claims because of statistical limitations. We also extended the known energy range of electron crystal dechanneling length and channeling efficiency to 14 GeV.« less

DOE Office of Scientific and Technical Information (OSTI.GOV)

Hiranuma, Naruki; Möhler, Ottmar; Kulkarni, Gourihar

Separation of particles that play a role in cloud activation and ice nucleation from interstitial aerosols has become necessary to further understand aerosol-cloud interactions. The pumped counterflow virtual impactor (PCVI), which uses a vacuum pump to accelerate the particles and increase their momentum, provides an accessible option for dynamic and inertial separation of cloud elements. However, the use of a traditional PCVI to extract large cloud hydrometeors is difficult mainly due to its small cut-size diameters (< 5 µm). Here, for the first time we describe a development of an ice-selecting PCVI (IS-PCVI) to separate ice in controlled mixed-phase cloudmore » system based on the particle inertia with the cut-off diameter ≥ 10 µm. We also present its laboratory application demonstrating the use of the impactor under a wide range of temperature and humidity conditions. The computational fluid dynamics simulations were initially carried out to guide the design of the IS-PCVI. After fabrication, a series of validation laboratory experiments were performed coupled with the Aerosol Interaction and Dynamics in the Atmosphere (AIDA) expansion cloud simulation chamber. In the AIDA chamber, test aerosol particles were exposed to the ice supersaturation conditions (i.e., RH ice > 100 %), where a mixture of droplets and ice crystals was formed during the expansion experiment. In parallel, the flow conditions of the IS-PCVI were actively controlled, such that it separated ice crystals from a mixture of ice crystals and cloud droplets, which were of diameter ≥ 10 µm. These large ice crystals were passed through the heated evaporation section to remove the water content. Afterwards, the residuals were characterized with a suite of online and offline instruments downstream of the IS-PCVI. These results were used to assess the optimized operating parameters of the device in terms of (1) the critical cut-size diameter, (2) the transmission efficiency and (3) the counterflow-to-input flow ratio. Particle losses were characterized by comparing the residual number concentration to the rejected interstitial particle number concentration. Overall results suggest that the IS-PCVI enables inertial separation of particles with a volume-equivalent particle size in the range of ~ 10–30 µm in diameter with small inadvertent intrusion (~  5 %) of unwanted particles.« less

First-Principles Thermodynamics of Energetic Materials

DTIC Science & Technology

2012-01-01

thermal and zero-point energy ( ZPE ) effects on the crystalline environment [8]. By including vdW, thermal, and ZPE effects into DFT (DFT+vdW+T...by their relation to experiment (triangles) pure DFT over-predicts, while DFT+vdW under-predicts the EOSs. Only when temperature and ZPE effects...crystals with ZPE effects still included. To get a sense of how the vdW damping function might affect the calculation of the dynamical matrix, the

Light Microscopy Module: An On-Orbit Microscope Planned for the Fluids and Combustion Facility on the International Space Station

NASA Technical Reports Server (NTRS)

Doherty, Michael P.; Motil, Susan M.; Snead, John H.; Griffin, DeVon W.

2001-01-01

The Light Microscopy Module (LMM) is planned as a fully remotely controllable on-orbit microscope subrack facility, allowing flexible scheduling and control of fluids and biology experiments within NASA Glenn Research Center's Fluids and Combustion Facility on the International Space Station. Within the Fluids and Combustion Facility, four fluids physics experiments will utilize an instrument built around a light microscope. These experiments are the Constrained Vapor Bubble experiment (Peter C. Wayner of Rensselaer Polytechnic Institute), the Physics of Hard Spheres Experiment-2 (Paul M. Chaikin of Princeton University), the Physics of Colloids in Space-2 experiment (David A. Weitz of Harvard University), and the Low Volume Fraction Colloidal Assembly experiment (Arjun G. Yodh of the University of Pennsylvania). The first experiment investigates heat conductance in microgravity as a function of liquid volume and heat flow rate to determine, in detail, the transport process characteristics in a curved liquid film. The other three experiments investigate various complementary aspects of the nucleation, growth, structure, and properties of colloidal crystals in microgravity and the effects of micromanipulation upon their properties. Key diagnostic capabilities for meeting the science requirements of the four experiments include video microscopy to observe sample features including basic structures and dynamics, interferometry to measure vapor bubble thin film thickness, laser tweezers for colloidal particle manipulation and patterning, confocal microscopy to provide enhanced three-dimensional visualization of colloidal structures, and spectrophotometry to measure colloidal crystal photonic properties.

JAXA protein crystallization in space: ongoing improvements for growing high-quality crystals

PubMed Central

Takahashi, Sachiko; Ohta, Kazunori; Furubayashi, Naoki; Yan, Bin; Koga, Misako; Wada, Yoshio; Yamada, Mitsugu; Inaka, Koji; Tanaka, Hiroaki; Miyoshi, Hiroshi; Kobayashi, Tomoyuki; Kamigaichi, Shigeki

2013-01-01

The Japan Aerospace Exploration Agency (JAXA) started a high-quality protein crystal growth project, now called JAXA PCG, on the International Space Station (ISS) in 2002. Using the counter-diffusion technique, 14 sessions of experiments have been performed as of 2012 with 580 proteins crystallized in total. Over the course of these experiments, a user-friendly interface framework for high accessibility has been constructed and crystallization techniques improved; devices to maximize the use of the microgravity environment have been designed, resulting in some high-resolution crystal growth. If crystallization conditions were carefully fixed in ground-based experiments, high-quality protein crystals grew in microgravity in many experiments on the ISS, especially when a highly homogeneous protein sample and a viscous crystallization solution were employed. In this article, the current status of JAXA PCG is discussed, and a rational approach to high-quality protein crystal growth in microgravity based on numerical analyses is explained. PMID:24121350

An evaluation of adhesive sample holders for advanced crystallographic experiments

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mazzorana, Marco; Sanchez-Weatherby, Juan, E-mail: juan.sanchez-weatherby@diamond.ac.uk; Sandy, James

Commercially available adhesives have been evaluated for crystal mounting when undertaking complex macromolecular crystallography experiments. Here, their use as tools for advanced sample mounting and cryoprotection is assessed and their suitability for room-temperature data-collection and humidity-controlled studies is investigated. The hydration state of macromolecular crystals often affects their overall order and, ultimately, the quality of the X-ray diffraction pattern that they produce. Post-crystallization techniques that alter the solvent content of a crystal may induce rearrangement within the three-dimensional array making up the crystal, possibly resulting in more ordered packing. The hydration state of a crystal can be manipulated by exposingmore » it to a stream of air at controlled relative humidity in which the crystal can equilibrate. This approach provides a way of exploring crystal hydration space to assess the diffraction capabilities of existing crystals. A key requirement of these experiments is to expose the crystal directly to the dehydrating environment by having the minimum amount of residual mother liquor around it. This is usually achieved by placing the crystal on a flat porous support (Kapton mesh) and removing excess liquid by wicking. Here, an alternative approach is considered whereby crystals are harvested using adhesives that capture naked crystals directly from their crystallization drop, reducing the process to a one-step procedure. The impact of using adhesives to ease the harvesting of different types of crystals is presented together with their contribution to background scattering and their usefulness in dehydration experiments. It is concluded that adhesive supports represent a valuable tool for mounting macromolecular crystals to be used in humidity-controlled experiments and to improve signal-to-noise ratios in diffraction experiments, and how they can protect crystals from modifications in the sample environment is discussed.« less

Dynamical quantum phase transitions in discrete time crystals

NASA Astrophysics Data System (ADS)

Kosior, Arkadiusz; Sacha, Krzysztof

2018-05-01

Discrete time crystals are related to nonequilibrium dynamics of periodically driven quantum many-body systems where the discrete time-translation symmetry of the Hamiltonian is spontaneously broken into another discrete symmetry. Recently, the concept of phase transitions has been extended to nonequilibrium dynamics of time-independent systems induced by a quantum quench, i.e., a sudden change of some parameter of the Hamiltonian. There, the return probability of a system to the ground state reveals singularities in time which are dubbed dynamical quantum phase transitions. We show that the quantum quench in a discrete time crystal leads to dynamical quantum phase transitions where the return probability of a periodically driven system to a Floquet eigenstate before the quench reveals singularities in time. It indicates that dynamical quantum phase transitions are not restricted to time-independent systems and can be also observed in systems that are periodically driven. We discuss how the phenomenon can be observed in ultracold atomic gases.

Light-activated Gigahertz Ferroelectric Domain Dynamics

DOE PAGES

Akamatsu, Hirofumii; Yuan, Yakun; Stoica, Vladimir A.; ...

2018-02-26

Using time- and spatially-resolved hard X-ray diffraction microscopy, the striking structural and electrical dynamics upon optical excitation of a single crystal of BaTiO 3 are simultaneously captured on sub-nanoseconds and nanoscale within individual ferroelectric domains and across walls. A large emergent photo-induced electric field of up to 20 million volts per meter is discovered in a surface layer of the crystal, which then drives polarization and lattice dynamics that are dramatically distinct in a surface layer versus bulk regions. A dynamical phase-field modeling (DPFM) method is developed that reveals the microscopic origin of these dynamics, leading to GHz polarization andmore » elastic waves travelling in the crystal with sonic speeds and spatially varying frequencies. The advance of spatiotemporal imaging and dynamical modeling tools open opportunities of disentangling ultrafast processes in complex mesoscale structures such as ferroelectric domains« less

Molecular Simulations of Dynamic Processes of Solid Explosives

DTIC Science & Technology

2004-12-01

compression. Therefore, we analyzed the dynamics of the energetic crystals RDX , HMX , HNIW and PETN under hydrostatic compression conditions using...for the RDX , HMX and HNIW crystals were found in good agreement with experimental values over the entire range of pressures investigated...Theoretical studies of the hydrostatic compression of RDX , HMX , HNIW, and PETN crystals, J. Phys. Chem. B 103, 6783. scu, D. C.; Rice, B. M. and

HYSPEC : A CRYSTAL TIME OF FLIGHT HYBRID SPECTROMETER FOR THE SPALLATION NEUTRON SOURCE.

DOE Office of Scientific and Technical Information (OSTI.GOV)

SHAPIRO,S.M.; ZALIZNYAK,I.A.

2002-12-30

This document lays out a proposal by the Instrument Development Team (IDT) composed of scientists from leading Universities and National Laboratories to design and build a conceptually new high-flux inelastic neutron spectrometer at the pulsed Spallation Neutron Source (SNS) at Oak Ridge. This instrument is intended to supply users of the SNS and scientific community, of which the IDT is an integral part, with a platform for ground-breaking investigations of the low-energy atomic-scale dynamical properties of crystalline solids. It is also planned that the proposed instrument will be equipped with a polarization analysis capability, therefore becoming the first polarized beammore » inelastic spectrometer in the SNS instrument suite, and the first successful polarized beam inelastic instrument at a pulsed spallation source worldwide. The proposed instrument is designed primarily for inelastic and elastic neutron spectroscopy of single crystals. In fact, the most informative neutron scattering studies of the dynamical properties of solids nearly always require single crystal samples, and they are almost invariably flux-limited. In addition, in measurements with polarization analysis the available flux is reduced through selection of the particular neutron polarization, which puts even more stringent limits on the feasibility of a particular experiment. To date, these investigations have mostly been carried out on crystal spectrometers at high-flux reactors, which usually employ focusing Bragg optics to concentrate the neutron beam on a typically small sample. Construction at Oak Ridge of the high-luminosity spallation neutron source, which will provide intense pulsed neutron beams with time-averaged fluxes equal to those at medium-flux reactors, opens entirely new opportunities for single crystal neutron spectroscopy. Drawing upon experience acquired during decades of studies with both crystal and time-of-flight (TOF) spectrometers, the IDT has developed a conceptual design for a focused-beam, hybrid time-of-flight instrument with a crystal monochromator for the SNS called HYSPEC (an acronym for hybrid spectrometer). The proposed instrument has a potential to collect data more than an order of magnitude faster than existing steady-source spectrometers over a wide range of energy transfer ({h_bar}{omega}) and momentum transfer (Q) space, and will transform the way that data in elastic and inelastic single-crystal spectroscopy are collected. HYSPEC is optimized to provide the highest neutron flux on sample in the thermal and epithermal neutron energy ranges at a good-to-moderate energy resolution. By providing a flux on sample several times higher than other inelastic instruments currently planned for the SNS, the proposed instrument will indeed allow unique ground-breaking measurements, and will ultimately make polarized beam studies at a pulsed spallation source a realistic possibility.« less

New theoretical results for the Lehmann effect in cholesteric liquid crystals

NASA Technical Reports Server (NTRS)

Brand, Helmut R.; Pleiner, Harald

1988-01-01

The Lehmann effect arising in a cholesteric liquid crystal drop when a temperature gradient is applied parallel to its helical axis is investigated theoretically using a local approach. A pseudoscalar quantity is introduced to allow for cross couplings which are absent in nematic liquid crystals, and the statics and dissipative dynamics are analyzed in detail. It is shown that the Lehmann effect is purely dynamic for the case of an external electric field and purely static for an external density gradient, but includes both dynamic and static coupling contributions for the cases of external temperature or concentration gradients.

Ultrafast Coherent Dynamics of a Photonic Crystal All-Optical Switch.

PubMed

Colman, Pierre; Lunnemann, Per; Yu, Yi; Mørk, Jesper

2016-12-02

We present pump-probe measurements of an all-optical photonic crystal switch based on a nanocavity, resolving fast coherent temporal dynamics. The measurements demonstrate the importance of coherent effects typically neglected when considering nanocavity dynamics. In particular, we report the observation of an idler pulse and more than 10 dB parametric gain. The measurements are in good agreement with a theoretical model that ascribes the observation to oscillations of the free-carrier population in the nanocavity. The effect opens perspectives for the realization of new all-optical photonic crystal switches with unprecedented switching contrast.

Shock compression of [001] single crystal silicon

DOE PAGES

Zhao, S.; Remington, B.; Hahn, E. N.; ...

2016-03-14

Silicon is ubiquitous in our advanced technological society, yet our current understanding of change to its mechanical response at extreme pressures and strain-rates is far from complete. This is due to its brittleness, making recovery experiments difficult. High-power, short-duration, laser-driven, shock compression and recovery experiments on [001] silicon (using impedance-matched momentum traps) unveiled remarkable structural changes observed by transmission electron microscopy. As laser energy increases, corresponding to an increase in peak shock pressure, the following plastic responses are are observed: surface cleavage along {111} planes, dislocations and stacking faults; bands of amorphized material initially forming on crystallographic orientations consistent withmore » dislocation slip; and coarse regions of amorphized material. Molecular dynamics simulations approach equivalent length and time scales to laser experiments and reveal the evolution of shock-induced partial dislocations and their crucial role in the preliminary stages of amorphization. Furthermore, application of coupled hydrostatic and shear stresses produce amorphization below the hydrostatically determined critical melting pressure under dynamic shock compression.« less

Shock compression of [001] single crystal silicon

NASA Astrophysics Data System (ADS)

Zhao, S.; Hahn, E. N.; Kad, B.; Remington, B. A.; Bringa, E. M.; Meyers, M. A.

2016-05-01

Silicon is ubiquitous in our advanced technological society, yet our current understanding of change to its mechanical response at extreme pressures and strain-rates is far from complete. This is due to its brittleness, making recovery experiments difficult. High-power, short-duration, laser-driven, shock compression and recovery experiments on [001] silicon (using impedance-matched momentum traps) unveiled remarkable structural changes observed by transmission electron microscopy. As laser energy increases, corresponding to an increase in peak shock pressure, the following plastic responses are are observed: surface cleavage along {111} planes, dislocations and stacking faults; bands of amorphized material initially forming on crystallographic orientations consistent with dislocation slip; and coarse regions of amorphized material. Molecular dynamics simulations approach equivalent length and time scales to laser experiments and reveal the evolution of shock-induced partial dislocations and their crucial role in the preliminary stages of amorphization. Application of coupled hydrostatic and shear stresses produce amorphization below the hydrostatically determined critical melting pressure under dynamic shock compression.

Hydrocode and Molecular Dynamics modelling of uniaxial shock wave experiments on Silicon

NASA Astrophysics Data System (ADS)

Stubley, Paul; McGonegle, David; Patel, Shamim; Suggit, Matthew; Wark, Justin; Higginbotham, Andrew; Comley, Andrew; Foster, John; Rothman, Steve; Eggert, Jon; Kalantar, Dan; Smith, Ray

2015-06-01

Recent experiments have provided further evidence that the response of silicon to shock compression has anomalous properties, not described by the usual two-wave elastic-plastic response. A recent experimental campaign on the Orion laser in particular has indicated a complex multi-wave response. While Molecular Dynamics (MD) simulations can offer a detailed insight into the response of crystals to uniaxial compression, they are extremely computationally expensive. For this reason, we are adapting a simple quasi-2D hydrodynamics code to capture phase change under uniaxial compression, and the intervening mixed phase region, keeping track of the stresses and strains in each of the phases. This strain information is of such importance because a large number of shock experiments use diffraction as a key diagnostic, and these diffraction patterns depend solely on the elastic strains in the sample. We present here a comparison of the new hydrodynamics code with MD simulations, and show that the simulated diffraction taken from the code agrees qualitatively with measured diffraction from our recent Orion campaign.

Two Studies of Complex Nonlinear Systems: Engineered Granular Crystals and Coarse-Graining Optimization Problems

NASA Astrophysics Data System (ADS)

Pozharskiy, Dmitry

In recent years a nonlinear, acoustic metamaterial, named granular crystals, has gained prominence due to its high accessibility, both experimentally and computationally. The observation of a wide range of dynamical phenomena in the system, due to its inherent nonlinearities, has suggested its importance in many engineering applications related to wave propagation. In the first part of this dissertation, we explore the nonlinear dynamics of damped-driven granular crystals. In one case, we consider a highly nonlinear setting, also known as a sonic vacuum, and derive a nonlinear analogue of a linear spectrum, corresponding to resonant periodic propagation and antiresonances. Experimental studies confirm the computational findings and the assimilation of experimental data into a numerical model is demonstrated. In the second case, global bifurcations in a precompressed granular crystal are examined, and their involvement in the appearance of chaotic dynamics is demonstrated. Both results highlight the importance of exploring the nonlinear dynamics, to gain insight into how a granular crystal responds to different external excitations. In the second part, we borrow established ideas from coarse-graining of dynamical systems, and extend them to optimization problems. We combine manifold learning algorithms, such as Diffusion Maps, with stochastic optimization methods, such as Simulated Annealing, and show that we can retrieve an ensemble, of few, important parameters that should be explored in detail. This framework can lead to acceleration of convergence when dealing with complex, high-dimensional optimization, and could potentially be applied to design engineered granular crystals.

Characterization of high energy Xe ion irradiation effects in single crystal molybdenum with depth-resolved synchrotron microbeam diffraction

DOE Office of Scientific and Technical Information (OSTI.GOV)

Yun, Di; Miao, Yinbin; Xu, Ruqing

2016-04-01

Microbeam X-ray diffraction experiments were conducted at beam line 34-ID of the Advanced Photon Source (APS) on fission fragment energy Xe heavy ion irradiated single crystal Molybdenum (Mo). Lattice strain measurements were obtained with a depth resolution of 0.7 mu m, which is critical in resolving the peculiar heterogeneity of irradiation damage associated with heavy ion irradiation. Q-space diffraction peak shift measurements were correlated with lattice strain induced by the ion irradiations. Transmission electron microscopy (TEM) characterizations were performed on the as-irradiated materials as well. Nanometer sized Xe bubble microstructures were observed via TEM. Molecular Dynamics (MD) simulations were performedmore » to help interpret the lattice strain measurement results from the experiment. This study showed that the irradiation effects by fission fragment energy Xe ion irradiations can be collaboratively understood with the depth resolved X-ray diffraction and TEM measurements under the assistance of MD simulations. (c) 2015 Elsevier B.V. All rights reserved.« less

The anomalously high melting temperature of bilayer ice.

PubMed

Kastelowitz, Noah; Johnston, Jessica C; Molinero, Valeria

2010-03-28

Confinement of water usually depresses its melting temperature. Here we use molecular dynamics simulations to determine the liquid-crystal equilibrium temperature for water confined between parallel hydrophobic or mildly hydrophilic plates as a function of the distance between the surfaces. We find that bilayer ice, an ice polymorph in which the local environment of each water molecule strongly departs from the most stable tetrahedral structure, has the highest melting temperature (T(m)) of the series of l-layer ices. The melting temperature of bilayer ice is not only unusually high compared to the other confined ices, but also above the melting point of bulk hexagonal ice. Recent force microscopy experiments of water confined between graphite and a tungsten tip reveal the formation of ice at room temperature [K. B. Jinesh and J. W. M. Frenken, Phys. Rev. Lett. 101, 036101 (2008)]. Our results suggest that bilayer ice, for which we compute a T(m) as high as 310 K in hydrophobic confinement, is the crystal formed in those experiments.

Molecular mechanism of melting of a helical polymer crystal: Role of conformational order, packing and mobility of polymers

NASA Astrophysics Data System (ADS)

Cheerla, Ramesh; Krishnan, Marimuthu

2018-03-01

The molecular mechanism of melting of a superheated helical polymer crystal has been investigated using isothermal-isobaric molecular dynamics simulation that allows anisotropic deformation of the crystal lattice. A detailed microscopic analysis of the onset and progression of melting and accompanying changes in the polymer conformational order, translational, and orientation order of the solid along the melting pathway is presented. Upon gradual heating from room temperature to beyond the melting point at ambient pressure, the crystal exhibits signatures of premelting well below the solid-to-liquid melting transition at the melting point. The melting transition is manifested by abrupt changes in the crystal volume, lattice energy, polymer conformation, and dynamical properties. In the premelting stage, the crystal lattice structure and backbone orientation of the polymer chains are retained but with the onset of weakening of long-range helical order and interchain packing of polymers perpendicular to the fibre axis of the crystal. The premelting also marks the onset of conformational defects and anisotropic solid-state diffusion of polymers along the fibre axis. The present study underscores the importance of the interplay between intermolecular packing, interactions, and conformational dynamics at the atomic level in determining the macroscopic melting behavior of polymer crystals.

Effect of Chain Conformation on the Single-Molecule Melting Force in Polymer Single Crystals: Steered Molecular Dynamics Simulations Study.

PubMed

Feng, Wei; Wang, Zhigang; Zhang, Wenke

2017-02-28

Understanding the relationship between polymer chain conformation as well as the chain composition within the single crystal and the mechanical properties of the corresponding single polymer chain will facilitate the rational design of high performance polymer materials. Here three model systems of polymer single crystals, namely poly(ethylene oxide) (PEO), polyethylene (PE), and nylon-66 (PA66) have been chosen to study the effects of chain conformation, helical (PEO) versus planar zigzag conformation (PE, PA66), and chain composition (PE versus PA66) on the mechanical properties of a single polymer chain. To do that, steered molecular dynamics simulations were performed on those polymer single crystals by pulling individual polymer chains out of the crystals. Our results show that the patterns of force-extension curve as well as the chain moving mode are closely related to the conformation of the polymer chain in the single crystal. In addition, hydrogen bonds can enhance greatly the force required to stretch the polymer chain out of the single crystal. The dynamic breaking and reformation of multivalent hydrogen bonds have been observed for the first time in PA66 at the single molecule level.

Dynamics of the Wigner crystal of composite particles

NASA Astrophysics Data System (ADS)

Shi, Junren; Ji, Wencheng

2018-03-01

Conventional wisdom has long held that a composite particle behaves just like an ordinary Newtonian particle. In this paper, we derive the effective dynamics of a type-I Wigner crystal of composite particles directly from its microscopic wave function. It indicates that the composite particles are subjected to a Berry curvature in the momentum space as well as an emergent dissipationless viscosity. While the dissipationless viscosity is the Chern-Simons field counterpart for the Wigner crystal, the Berry curvature is a feature not presented in the conventional composite fermion theory. Hence, contrary to general belief, composite particles follow the more general Sundaram-Niu dynamics instead of the ordinary Newtonian one. We show that the presence of the Berry curvature is an inevitable feature for a dynamics conforming to the dipole picture of composite particles and Kohn's theorem. Based on the dynamics, we determine the dispersions of magnetophonon excitations numerically. We find an emergent magnetoroton mode which signifies the composite-particle nature of the Wigner crystal. It occurs at frequencies much lower than the magnetic cyclotron frequency and has a vanishing oscillator strength in the long-wavelength limit.

High-throughput crystallization screening.

PubMed

Skarina, Tatiana; Xu, Xiaohui; Evdokimova, Elena; Savchenko, Alexei

2014-01-01

Protein structure determination by X-ray crystallography is dependent on obtaining a single protein crystal suitable for diffraction data collection. Due to this requirement, protein crystallization represents a key step in protein structure determination. The conditions for protein crystallization have to be determined empirically for each protein, making this step also a bottleneck in the structure determination process. Typical protein crystallization practice involves parallel setup and monitoring of a considerable number of individual protein crystallization experiments (also called crystallization trials). In these trials the aliquots of purified protein are mixed with a range of solutions composed of a precipitating agent, buffer, and sometimes an additive that have been previously successful in prompting protein crystallization. The individual chemical conditions in which a particular protein shows signs of crystallization are used as a starting point for further crystallization experiments. The goal is optimizing the formation of individual protein crystals of sufficient size and quality to make them suitable for diffraction data collection. Thus the composition of the primary crystallization screen is critical for successful crystallization.Systematic analysis of crystallization experiments carried out on several hundred proteins as part of large-scale structural genomics efforts allowed the optimization of the protein crystallization protocol and identification of a minimal set of 96 crystallization solutions (the "TRAP" screen) that, in our experience, led to crystallization of the maximum number of proteins.

An evaluation of adhesive sample holders for advanced crystallographic experiments

PubMed Central

Mazzorana, Marco; Sanchez-Weatherby, Juan; Sandy, James; Lobley, Carina M. C.; Sorensen, Thomas

2014-01-01

The hydration state of macromolecular crystals often affects their overall order and, ultimately, the quality of the X-ray diffraction pattern that they produce. Post-crystallization techniques that alter the solvent content of a crystal may induce rearrangement within the three-dimensional array making up the crystal, possibly resulting in more ordered packing. The hydration state of a crystal can be manipulated by exposing it to a stream of air at controlled relative humidity in which the crystal can equilibrate. This approach provides a way of exploring crystal hydration space to assess the diffraction capabilities of existing crystals. A key requirement of these experiments is to expose the crystal directly to the dehydrating environment by having the minimum amount of residual mother liquor around it. This is usually achieved by placing the crystal on a flat porous support (Kapton mesh) and removing excess liquid by wicking. Here, an alternative approach is considered whereby crystals are harvested using adhesives that capture naked crystals directly from their crystallization drop, reducing the process to a one-step procedure. The impact of using adhesives to ease the harvesting of different types of crystals is presented together with their contribution to background scattering and their usefulness in dehydration experiments. It is concluded that adhesive supports represent a valuable tool for mounting macromolecular crystals to be used in humidity-controlled experiments and to improve signal-to-noise ratios in diffraction experiments, and how they can protect crystals from modifications in the sample environment is discussed. PMID:25195752

Dynamics of water confined in lyotropic liquid crystals: Molecular dynamics simulations of the dynamic structure factor

DOE Office of Scientific and Technical Information (OSTI.GOV)

Mantha, Sriteja; Yethiraj, Arun

2016-02-24

The properties of water under confinement are of practical and fundamental interest. Here in this work we study the properties of water in the self-assembled lyotropic phases of gemini surfactants with a focus on testing the standard analysis of quasi-elastic neutron scattering (QENS) experiments. In QENS experiments the dynamic structure factor is measured and fit to models to extract the translational diffusion constant, D T , and rotational relaxation time, τ R. We test this procedure by using simulation results for the dynamic structure factor, extracting the dynamic parameters from the fit as is typically done in experiments, and comparingmore » the values to those directly measured in the simulations. We find that the decoupling approximation, where the intermediate scattering function is assumed to be a product of translational and rotational contributions, is quite accurate. The jump-diffusion and isotropic rotation models, however, are not accurate when the degree of confinement is high. In particular, the exponential approximations for the intermediate scattering function fail for highly confined water and the values of D T and τ R can differ from the measured value by as much as a factor of two. Other models have more fit parameters, however, and with the range of energies and wave-vectors accessible to QENS, the typical analysis appears to be the best choice. In the most confined lamellar phase, the dynamics are sufficiently slow that QENS does not access a large enough time scale and neutron spin echo measurements would be a valuable technique in addition to QENS.« less

Analytical and Computational Modeling of Mechanical Waves in Microscale Granular Crystals: Nonlinearity and Rotational Dynamics

NASA Astrophysics Data System (ADS)

Wallen, Samuel P.

Granular media are one of the most common, yet least understood forms of matter on earth. The difficulties in understanding the physics of granular media stem from the fact that they are typically heterogeneous and highly disordered, and the grains interact via nonlinear contact forces. Historically, one approach to reducing these complexities and gaining new insight has been the study of granular crystals, which are ordered arrays of similarly-shaped particles (typically spheres) in Hertzian contact. Using this setting, past works explored the rich nonlinear dynamics stemming from contact forces, and proposed avenues where such granular crystals could form designer, dynamically responsive materials, which yield beneficial functionality in dynamic regimes. In recent years, the combination of self-assembly fabrication methods and laser ultrasonic experimental characterization have enabled the study of granular crystals at microscale. While our intuition may suggest that these microscale granular crystals are simply scaled-down versions of their macroscale counterparts, in fact, the relevant physics change drastically; for example, short-range adhesive forces between particles, which are negligible at macroscale, are several orders of magnitude stronger than gravity at microscale. In this thesis, we present recent advances in analytical and computational modeling of microscale granular crystals, in particular concerning the interplay of nonlinearity, shear interactions, and particle rotations, which have previously been either absent, or included separately at macroscale. Drawing inspiration from past works on phononic crystals and nonlinear lattices, we explore problems involving locally-resonant metamaterials, nonlinear localized modes, amplitude-dependent energy partition, and other rich dynamical phenomena. This work enhances our understanding of microscale granular media, which may find applicability in fields such as ultrasonic wave tailoring, signal processing, shock and vibration mitigation, and powder processing.

Nonlinear coherent structures in granular crystals

NASA Astrophysics Data System (ADS)

Chong, C.; Porter, Mason A.; Kevrekidis, P. G.; Daraio, C.

2017-10-01

The study of granular crystals, which are nonlinear metamaterials that consist of closely packed arrays of particles that interact elastically, is a vibrant area of research that combines ideas from disciplines such as materials science, nonlinear dynamics, and condensed-matter physics. Granular crystals exploit geometrical nonlinearities in their constitutive microstructure to produce properties (such as tunability and energy localization) that are not conventional to engineering materials and linear devices. In this topical review, we focus on recent experimental, computational, and theoretical results on nonlinear coherent structures in granular crystals. Such structures—which include traveling solitary waves, dispersive shock waves, and discrete breathers—have fascinating dynamics, including a diversity of both transient features and robust, long-lived patterns that emerge from broad classes of initial data. In our review, we primarily discuss phenomena in one-dimensional crystals, as most research to date has focused on such scenarios, but we also present some extensions to two-dimensional settings. Throughout the review, we highlight open problems and discuss a variety of potential engineering applications that arise from the rich dynamic response of granular crystals.

Extensional Flow-Induced Dynamic Phase Transitions in Isotactic Polypropylene.

PubMed

Ju, Jianzhu; Wang, Zhen; Su, Fengmei; Ji, Youxin; Yang, Haoran; Chang, Jiarui; Ali, Sarmad; Li, Xiangyang; Li, Liangbin

2016-09-01

With a combination of fast extension rheometer and in situ synchrotron radiation ultra-fast small- and wide-angle X-ray scattering, flow-induced crystallization (FIC) of isotactic polypropylene (iPP) is studied at temperatures below and above the melting point of α crystals (Tmα). A flow phase diagram of iPP is constructed in strain rate-temperature space, composing of melt, non-crystalline shish, α and α&β coexistence regions, based on which the kinetic and dynamic competitions among these four phases are discussed. Above Tmα , imposing strong flow reverses thermodynamic stabilities of the disordered melt and the ordered phases, leading to the occurrence of FIC of β and α crystals as a dynamic phase transition. Either increasing temperature or stain rate favors the competiveness of the metastable β over the stable α crystals, which is attributed to kinetic rate rather than thermodynamic stability. The violent competitions among four phases near the boundary of crystal-melt may frustrate crystallization and result in the non-crystalline shish winning out. © 2016 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Lubricant Rheology in Concentrated Contacts

NASA Technical Reports Server (NTRS)

Jacobson, B. O.

1984-01-01

Lubricant behavior in highly stressed situtations shows that a Newtonian model for lubricant rheology is insufficient for explanation of traction behavior. The oil film build up is predicted by using a Newtonian lubricant model except at high slide to roll ratios and at very high loads, where the nonNewtonian behavior starts to be important already outside the Hertzian contact area. Static and dynamic experiments are reported. In static experiments the pressure is applied to the lubricant more than a million times longer than in an EHD contact. Depending on the pressure-temperature history of the experiment the lubricant will become a crystallized or amorphous solid at high pressures. In dynamic experiments, the oil is in an amorphous solid state. Depending on the viscosity, time scale, elasticity of the oil and the bearing surfaces, the oil film pressure, shear strain rate and the type of lubricant, different properties of the oil are important for prediction of shear stresses in the oil. The different proposed models for the lubricant, which describe it to a Newtonian liquid, an elastic liquid, a plastic liquid and an elastic-plastic solid.

Virtual synthesis of crystals using ab initio MD: Case study on LiFePO4

NASA Astrophysics Data System (ADS)

Mishra, S. B.; Nanda, B. R. K.

2017-05-01

Molecular dynamics simulation technique is fairly successful in studying the structural aspects and dynamics of fluids. Here we study the ability of ab initio molecular dynamics (ab initio MD) to carry out virtual experiments to synthesize new crystalline materials and to predict their structures. For this purpose the olivine phosphate LiFePO4 (LFPO) is used as an example. As transition metal oxides in general are stabilized with layered geometry, we carried out ab initio MD simulations over a hypothetical layered configuration consisting of alternate LiPO2 and FeO2 layers. With intermittent steps of electron minimization, the resulted equilibrium lattice consist of PO4 tetrahedra and distorted Fe-O complexes similar to the one observed in the experimental lattice.

Communication: Heterogeneous water dynamics on a clathrate hydrate lattice detected by multidimensional oxygen nuclear magnetic resonance

NASA Astrophysics Data System (ADS)

Adjei-Acheamfour, Mischa; Storek, Michael; Böhmer, Roland

2017-05-01

Previous deuteron nuclear magnetic resonance studies revealed conflicting evidence regarding the possible motional heterogeneity of the water dynamics on the hydrate lattice of an ice-like crystal. Using oxygen-17 nuclei as a sensitive quadrupolar probe, the reorientational two-time correlation function displays a clear nonexponentiality. To check whether this dispersive behavior is a consequence of dynamic heterogeneity or rather of an intrinsic nonexponentiality, a multidimensional, four-time magnetic resonance experiment was devised that is generally applicable to strongly quadrupolarly perturbed half-integer nuclei such as oxygen-17. Measurements of an appropriate four-time function demonstrate that it is possible to select a subensemble of slow water molecules. Its mean time scale is compared to theoretical predictions and evidence for significant motional heterogeneity is found.

The rheology of crystal-rich magmas (Kuno Award Lecture)

NASA Astrophysics Data System (ADS)

Huber, Christian; Aldin Faroughi, Salah; Degruyter, Wim

2016-04-01

The rheology of magmas controls not only eruption dynamics but also the rate of transport of magmas through the crust and to a large extent the rate of magma differentiation and degassing. Magma bodies stalled in the upper crust are known to spend most of their lifespan above the solidus at a high crystal content (Cooper and Kent, 2014; Huber et al., 2009), where the probability of melt extraction (crystal fractionation) is the greatest (Dufek and Bachmann, 2010). In this study, we explore a new theoretical framework to study the viscosity of crystal bearing magmas. Since the seminal work of A. Einstein and W. Sutherland in the early 20th century, it has been shown theoretically and tested experimentally that a simple self-similar behavior exist between the relative viscosity of dilute (low crystal content) suspensions and the particle volume fraction. The self-similar nature of that relationship is quickly lost as we consider crystal fractions beyond a few volume percent. We propose that the relative viscosity of crystal-bearing magmas can be fully described by two state variables, the intrinsic viscosity and the crowding factor (a measure of the packing threshold in the suspension). These two state variables can be measured experimentally under different conditions, which allows us to develop closure relationships in terms of the applied shear stress and the crystal shape and size distributions. We build these closure equations from the extensive literature on the rheology of synthetic suspensions, where the nature of the particle shape and size distributions is better constrained and apply the newly developed model to published experiments on crystal-bearing magmas. We find that we recover a self-similar behavior (unique rheology curve) up to the packing threshold and show that the commonly reported break in slope between the relative viscosity and crystal volume fraction around the expected packing threshold is most likely caused by a sudden change in the state of dispersion of the magma (change in the state variables caused by either shear localization or crystal breakage). We argue that the model we propose is a first step to go beyond fitting experimental data and towards building a predictive rheology model for crystal-bearing magmas. Cooper, K.M., and Kent, A.J.R. (2014) Rapid remobilization of magmatic crystals kept in cold storage. Nature, 506(7489), 480-483. Dufek, J., and Bachmann, O. (2010) Quantum magmatism: Magmatic compositional gaps generated by melt-crystal dynamics. Geology, 38(8), 687-690. Huber, C., Bachmann, O., and Manga, M. (2009) Homogenization processes in silicic magma chambers by stirring and mushification (latent heat buffering). Earth and Planetary Science Letters, 283(1-4), 38-47.

Multinuclear Solid-State Magnetic Resonance as a Sensitive Probe of Structural Changes upon the Occurrence of Halogen Bonding in Co-crystals.

PubMed

Widdifield, Cory M; Cavallo, Gabriella; Facey, Glenn A; Pilati, Tullio; Lin, Jingxiang; Metrangolo, Pierangelo; Resnati, Giuseppe; Bryce, David L

2013-09-02

Although the understanding of intermolecular interactions, such as hydrogen bonding, is relatively well-developed, many additional weak interactions work both in tandem and competitively to stabilize a given crystal structure. Due to a wide array of potential applications, a substantial effort has been invested in understanding the halogen bond. Here, we explore the utility of multinuclear ((13)C, (14/15)N, (19)F, and (127)I) solid-state magnetic resonance experiments in characterizing the electronic and structural changes which take place upon the formation of five halogen-bonded co-crystalline product materials. Single-crystal X-ray diffraction (XRD) structures of three novel co-crystals which exhibit a 1:1 stoichiometry between decamethonium diiodide (i.e., [(CH3)3N(+)(CH2)10N(+)(CH3)3][2 I(-)]) and different para-dihalogen-substituted benzene moieties (i.e., p-C6X2Y4, X=Br, I; Y=H, F) are presented. (13)C and (15)N NMR experiments carried out on these and related systems validate sample purity, but also serve as indirect probes of the formation of a halogen bond in the co-crystal complexes in the solid state. Long-range changes in the electronic environment, which manifest through changes in the electric field gradient (EFG) tensor, are quantitatively measured using (14)N NMR spectroscopy, with a systematic decrease in the (14)N quadrupolar coupling constant (CQ) observed upon halogen bond formation. Attempts at (127)I solid-state NMR spectroscopy experiments are presented and variable-temperature (19)F NMR experiments are used to distinguish between dynamic and static disorder in selected product materials, which could not be conclusively established using solely XRD. Quantum chemical calculations using the gauge-including projector augmented-wave (GIPAW) or relativistic zeroth-order regular approximation (ZORA) density functional theory (DFT) approaches complement the experimental NMR measurements and provide theoretical corroboration for the changes in NMR parameters observed upon the formation of a halogen bond. Copyright © 2013 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim.

Melt extraction during heating and cooling of felsic crystal mushes in shallow volcanic systems: An experimental study

NASA Astrophysics Data System (ADS)

Pistone, M.; Baumgartner, L. P.; Sisson, T. W.; Bloch, E. M.

2017-12-01

The dynamics and kinetics of melt extraction in near-solidus, rheologically stalled, felsic crystal mushes (> 50 vol.% crystals) are essential to feeding many volcanic eruptions. At shallow depths (< 15 km), most felsic crystal mushes would be volatile-saturated and may be thermally stable for long time periods (104-107 years). In absence of deformation, residual melt can segregate from the mush's crystalline framework stimulated by: 1) gas injecting from hot mafic magmas into felsic mushes (heating / partial melting scenario), and 2) gas exsolving from the crystallizing mush (cooling / crystallizing scenario). The conditions and efficiency of melt extraction from a mush in the two scenarios are not well understood. Thus, we conducted high-temperature (700 to 850 °C) and -pressure (1.1 kbar) cold seal experiments (8-day duration) on synthetic felsic mushes, composed of water-saturated (4.2 wt.%) rhyodacite melt bearing different proportions of added quartz crystals (60, 70, and 80 vol%; 68 mm average particle size). High-spatial resolution X-ray tomography of run products show: 1) in the heating scenario (> 750 °C) melt has not segregated due to coalescence of vesicles (≤ 23 vol%) and large melt connectivity (> 7 vol% glass) / low pressure gradient for melt movement up to 80 vol% crystals; 2) in the cooling scenario (≤ 750 °C) vesicle (< 11 vol%) coalescence is limited or absent and limited amount of melt (3 to 11 vol%) segregated from sample center to its outer periphery (30 to 100 mm melt-rich lenses), testifying to the efficiency of melt extraction dictated by increasing crystallinity. These results suggest that silicic melt hosted within a crystal-rich mush can accumulate rapidly due to the buildup of modest gas pressures during crystallization at temperatures near the solidus.

Mechanical and optical response of [100] lithium fluoride to multi-megabar dynamic pressures

DOE PAGES

Davis, Jean -Paul; Knudson, Marcus D.; Shulenburger, Luke; ...

2016-10-26

An understanding of the mechanical and optical properties of lithium fluoride (LiF) is essential to its use as a transparent tamper and window for dynamic materials experiments. In order to improve models for this material, we applied iterative Lagrangian analysis to ten independent sets of data from magnetically driven planar shockless compression experiments on single crystal [100] LiF to pressures as high as 350 GPa. We found that the compression response disagreed with a prevalent tabular equation of state for LiF that is commonly used to interpret shockless compression experiments. We also present complementary data from ab initio calculations performedmore » using the diffusion quantum Monte Carlo method. The agreement between these two data sets lends confidence to our interpretation. In order to aid in future experimental analysis, we have modified the tabular equation of state to match the new data. We have also extended knowledge of the optical properties of LiF via shock-compression and shockless compression experiments, refining the transmissibility limit, measuring the refractive index to ~300 GPa, and confirming the nonlinear dependence of the refractive index on density. Lastly, we present a new model for the refractive index of LiF that includes temperature dependence and describe a procedure for correcting apparent velocity to true velocity for dynamic compression experiments.« less

Long-Term (4 mo) Oxygen Isotope Exchange Experiment between Zircon and Hydrothermal Fluid

NASA Astrophysics Data System (ADS)

Bindeman, I. N.; Schmitt, A. K.; Lundstrom, C.; Golledge, S.

2013-12-01

Knowing oxygen diffusivity in zircon has several critical applications: 1) establishing zircon stability and solubility in hot silica-saturated hydrothermal solutions; 2) deriving metamorphic and magmatic heating timescales from intra-crystal oxygen isotopic gradients; 3) assessing the survivability of oxygen isotopic signatures in Hadean zircons. We report results of a microanalytical investigation of an isotope exchange experiment using a cold-seal pressure apparatus at 850°C and 500 MPa over 4 months duration. Natural zircon, quartz and rutile were sealed with a silica-rich solution doped with 18-O, D, 7-Li and 10-B in a gold capsule. The diffusion length-scales were examined by depth profiling using time-of-flight (TOF) and high-sensitivity dynamic secondary ionization mass spectrometry (SIMS). Starting materials had distinct and homogeneous δ18O: zircon from Mesa Falls tuff of Yellowstone (+3.6‰), rutile from Karelia (-29‰), Bishop Tuff Quartz (+8.4‰), and δ18O doped water (+400‰). Starting material zircon showed invariant 18O/16O during depth profiling. After the 4 month experiment, rutile crystal surfaces displayed etching (100's of nm), while zircon exteriors lacked visible change. Quartz was completely dissolved and reprecipitated in a minor residue. Rutile developed ~2 μm long Fickian diffusion profiles largely consistent with the wet diffusion coefficients for rutile previously reported [1]. Surface U-Pb dating of zircon detected no significant Pb loss from the outermost ~300 nm of the crystal face and returned identical core-face ages. We performed δ18O depth profiling of zircon in two directions. First, forward profiles (crystal rim inwards) by dynamic SIMS (no surface treatment besides Au-coating; Cs+ beam of 20 kV impact energy) showed initially high and decreasing 18O/16O over ~130 nm; TOF-SIMS forward profiles using a 2 kV Cs+ sputter beam and 25 kV Bi3+ primary ions on uncoated zircon surfaces (cleaned for 2 min with HF) yielded decreasing 18O/16O over a similar length scale. These profile lengths are largely consistent with wet diffusion coefficient for zircon reported by [2]. In contrast, back-side depth profiling was conducted by dynamic SIMS on a 1 μm thick wafer cut from the zircon by FIB. No significant elevation in 18O/16O was detected when the surface layer was penetrated, consistent with dry diffusion coefficients of [2]. The results suggest that nm-scale SIMS surface analysis of isotope ratios is challenging. We are investigating if they can be critically affected by knock-on effects and/or continuous mixing of a very thin enriched surface layer during depth profiling in our and previous experiments. [1] Moore et al., 1998, Am. Min. 83, 700-711 [2] Watson and Cherniak, 1997, EPSL 148, 537-544

Determination of crystal growth rates during rapid solidification of polycrystalline aluminum by nano-scale spatio-temporal resolution in situ transmission electron microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zweiacker, K.; McKeown, J. T.; Liu, C.

In situ investigations of rapid solidification in polycrystalline Al thin films were conducted using nano-scale spatio-temporal resolution dynamic transmission electron microscopy. Differences in crystal growth rates and asymmetries in melt pool development were observed as the heat extraction geometry was varied by controlling the proximity of the laser-pulse irradiation and the associated induced melt pools to the edge of the transmission electron microscopy support grid, which acts as a large heat sink. Experimental parameters have been established to maximize the reproducibility of the material response to the laser-pulse-related heating and to ensure that observations of the dynamical behavior of themore » metal are free from artifacts, leading to accurate interpretations and quantifiable measurements with improved precision. Interface migration rate measurements revealed solidification velocities that increased consistently from ~1.3 m s –1 to ~2.5 m s –1 during the rapid solidification process of the Al thin films. Under the influence of an additional large heat sink, increased crystal growth rates as high as 3.3 m s –1 have been measured. The in situ experiments also provided evidence for development of a partially melted, two-phase region prior to the onset of rapid solidification facilitated crystal growth. As a result, using the experimental observations and associated measurements as benchmarks, finite-element modeling based calculations of the melt pool evolution after pulsed laser irradiation have been performed to obtain estimates of the temperature evolution in the thin films.« less

Determination of crystal growth rates during rapid solidification of polycrystalline aluminum by nano-scale spatio-temporal resolution in situ transmission electron microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zweiacker, K., E-mail: Kai@zweiacker.org; Liu, C.; Wiezorek, J. M. K.

In situ investigations of rapid solidification in polycrystalline Al thin films were conducted using nano-scale spatio-temporal resolution dynamic transmission electron microscopy. Differences in crystal growth rates and asymmetries in melt pool development were observed as the heat extraction geometry was varied by controlling the proximity of the laser-pulse irradiation and the associated induced melt pools to the edge of the transmission electron microscopy support grid, which acts as a large heat sink. Experimental parameters have been established to maximize the reproducibility of the material response to the laser-pulse-related heating and to ensure that observations of the dynamical behavior of themore » metal are free from artifacts, leading to accurate interpretations and quantifiable measurements with improved precision. Interface migration rate measurements revealed solidification velocities that increased consistently from ∼1.3 m s{sup −1} to ∼2.5 m s{sup −1} during the rapid solidification process of the Al thin films. Under the influence of an additional large heat sink, increased crystal growth rates as high as 3.3 m s{sup −1} have been measured. The in situ experiments also provided evidence for development of a partially melted, two-phase region prior to the onset of rapid solidification facilitated crystal growth. Using the experimental observations and associated measurements as benchmarks, finite-element modeling based calculations of the melt pool evolution after pulsed laser irradiation have been performed to obtain estimates of the temperature evolution in the thin films.« less

Determination of crystal growth rates during rapid solidification of polycrystalline aluminum by nano-scale spatio-temporal resolution in situ transmission electron microscopy

DOE PAGES

Zweiacker, K.; McKeown, J. T.; Liu, C.; ...

2016-08-04

In situ investigations of rapid solidification in polycrystalline Al thin films were conducted using nano-scale spatio-temporal resolution dynamic transmission electron microscopy. Differences in crystal growth rates and asymmetries in melt pool development were observed as the heat extraction geometry was varied by controlling the proximity of the laser-pulse irradiation and the associated induced melt pools to the edge of the transmission electron microscopy support grid, which acts as a large heat sink. Experimental parameters have been established to maximize the reproducibility of the material response to the laser-pulse-related heating and to ensure that observations of the dynamical behavior of themore » metal are free from artifacts, leading to accurate interpretations and quantifiable measurements with improved precision. Interface migration rate measurements revealed solidification velocities that increased consistently from ~1.3 m s –1 to ~2.5 m s –1 during the rapid solidification process of the Al thin films. Under the influence of an additional large heat sink, increased crystal growth rates as high as 3.3 m s –1 have been measured. The in situ experiments also provided evidence for development of a partially melted, two-phase region prior to the onset of rapid solidification facilitated crystal growth. As a result, using the experimental observations and associated measurements as benchmarks, finite-element modeling based calculations of the melt pool evolution after pulsed laser irradiation have been performed to obtain estimates of the temperature evolution in the thin films.« less

A Navier-Stokes phase-field crystal model for colloidal suspensions

DOE Office of Scientific and Technical Information (OSTI.GOV)

Praetorius, Simon, E-mail: simon.praetorius@tu-dresden.de; Voigt, Axel, E-mail: axel.voigt@tu-dresden.de

2015-04-21

We develop a fully continuous model for colloidal suspensions with hydrodynamic interactions. The Navier-Stokes Phase-Field Crystal model combines ideas of dynamic density functional theory with particulate flow approaches and is derived in detail and related to other dynamic density functional theory approaches with hydrodynamic interactions. The derived system is numerically solved using adaptive finite elements and is used to analyze colloidal crystallization in flowing environments demonstrating a strong coupling in both directions between the crystal shape and the flow field. We further validate the model against other computational approaches for particulate flow systems for various colloidal sedimentation problems.

A Navier-Stokes phase-field crystal model for colloidal suspensions.

PubMed

Praetorius, Simon; Voigt, Axel

2015-04-21

We develop a fully continuous model for colloidal suspensions with hydrodynamic interactions. The Navier-Stokes Phase-Field Crystal model combines ideas of dynamic density functional theory with particulate flow approaches and is derived in detail and related to other dynamic density functional theory approaches with hydrodynamic interactions. The derived system is numerically solved using adaptive finite elements and is used to analyze colloidal crystallization in flowing environments demonstrating a strong coupling in both directions between the crystal shape and the flow field. We further validate the model against other computational approaches for particulate flow systems for various colloidal sedimentation problems.

Quantum effect on the nucleation of plastic deformation carriers and destruction in crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Khon, Yury A., E-mail: khon@ispms.tsc.ru; Kaminskii, Petr P., E-mail: ppk@ispms.tsc.ru

2015-10-27

New concepts on the irreversible crystal deformation as a structure transformation caused by a change in interatomic interactions at fluctuations of the electron density under loading are described. The change in interatomic interactions lead to the excitation of dynamical displacements of atoms. A model and a theory of a deformable pristine crystal taking into account the excitation of thermally activated and dynamical displacements of atoms are suggested. New mechanisms of the nucleation of plastic deformation carriers and destruction in pristine crystals at the real value of the deforming stress are studied.

Dynamical ion transfer between coupled Coulomb crystals in a double-well potential.

PubMed

Klumpp, Andrea; Zampetaki, Alexandra; Schmelcher, Peter

2017-09-01

We investigate the nonequilibrium dynamics of coupled Coulomb crystals of different sizes trapped in a double well potential. The dynamics is induced by an instantaneous quench of the potential barrier separating the two crystals. Due to the intra- and intercrystal Coulomb interactions and the asymmetric population of the potential wells, we observe a complex reordering of ions within the two crystals as well as ion transfer processes from one well to the other. The study and analysis of the latter processes constitutes the main focus of this work. In particular, we examine the dependence of the observed ion transfers on the quench amplitude performing an analysis for different crystalline configurations ranging from one-dimensional ion chains via two-dimensional zigzag chains and ring structures to three-dimensional spherical structures. Such an analysis provides us with the means to extract the general principles governing the ion transfer dynamics and we gain some insight on the structural disorder caused by the quench of the barrier height.

Structure, Energetics, and Dynamics of Screw Dislocations in Even n-Alkane Crystals.

PubMed

Olson, Isabel A; Shtukenberg, Alexander G; Hakobyan, Gagik; Rohl, Andrew L; Raiteri, Paolo; Ward, Michael D; Kahr, Bart

2016-08-18

Spiral hillocks on n-alkane crystal surfaces were observed immediately after Frank recognized the importance of screw dislocations for crystal growth, yet their structures and energies in molecular crystals remain ill-defined. To illustrate the structural chemistry of screw dislocations that are responsible for plasticity in organic crystals and upon which the organic electronics and pharmaceutical industries depend, molecular dynamics was used to examine heterochiral dislocation pairs with Burgers vectors along [001] in n-hexane, n-octane, and n-decane crystals. The cores were anisotropic and elongated in the (110) slip plane, with significant local changes in molecular position, orientation, conformation, and energy. This detailed atomic level picture produced a distribution of strain consistent with linear elastic theory, giving confidence in the simulations. Dislocations with doubled Burgers vectors split into pairs with elementary displacements. These results suggest a pathway to understanding the mechanical properties and failure associated with elastic and plastic deformation in soft crystals.

Exploring the folding pattern of a polymer chain in a single crystal by combining single-molecule force spectroscopy and steered molecular dynamics simulations.

PubMed

Song, Yu; Feng, Wei; Liu, Kai; Yang, Peng; Zhang, Wenke; Zhang, Xi

2013-03-26

Understanding the folding pattern of a single polymer chain within its single crystal will shed light on the mechanism of crystallization. Here, we use the combined techniques of atomic force microscopy (AFM)-based single-molecule force spectroscopy (SMFS) and steered molecular dynamics (SMD) simulations to study the folding pattern of a polyethylene oxide (PEO) chain in its single crystal. Our results show that the folding pattern of a PEO chain in the crystal formed in dilute solution follows the adjacent re-entry folding model. While in the crystal obtained from the melt, the nonadjacent folding with large and irregular loops contributes to big force fluctuations in the force-extension curves. The method established here can offer a novel strategy to directly unravel the chain-folding pattern of polymer single crystals at single-molecule level.

Discrete dipole approximation models of chrystalline forsterite: Applications to cometary crystalline silicates

NASA Astrophysics Data System (ADS)

Lindsay, Sean Stephen

The shape, size, and composition of crystalline silicates observed in comet comae and external proto-planetary disks are indicative of the formation and evolution of the dust grains during the processes of planetary formation. In this dissertation, I present the 3 -- 40 mum absorption efficiencies( Qabs) of irregularly shaped forsterite crystals computed with the discrete dipole approximation (DDA) code DDSCAT developed by Draine and Flatau and run on the NASA Advanced Supercomputing facility Pleiades. An investigation of grain shapes ranging from spheroidal to irregular indicate that the strong spectral features from forsterite are sensitive to grain shape and are potentially degenerate with the effects of crystal solid state composition (Mg-content). The 10, 11, 18, 23, and 33.5 mum features are found to be the most crystal shape sensitive and should be avoided in determining Mg-content. The distinct spectral features for the three shape classes are connected with crystal formation environment using a condensation experiment by (Kobatake et al., 2008). The condensation experiment demonstrates that condensed forsterite crystal shapes are dependent on the condensation environmental temperature. I generate DDSCAT target analog shapes to the condensed crystal shapes. These analog shapes are represented by the three shape classes: 1) equant, 2) a, c-columns, and 3) b-shortened platelets. Each of these shape classes exhibit distinct spectral features that can be used to interpret grain shape characteristics from 8 --- 40 mum spectroscopy of astronomical objects containing crystalline silicates. Synthetic spectral energy distributions (SEDs) of the coma of Hale-Bopp at rh = 2.8 AU are generated by thermally modeling the flux contributions of 5 mineral species present in comets. The synthetic SEDs are constrained using a chi2- minimization technique. The mineral species are amorphous carbon, amorphous pyroxene, amorphous olivine, crystalline enstatite, and crystalline forsterite. Using the DDSCAT computed absorption efficiencies for a large variety of forsterite crystal shapes, which are computed for 66 grain sizes between 0.1 -- 5.0 mum, the flux contribution of irregularly shaped forsterite is computed. The forsterite flux contribution is then summed with the amorphous and crystalline enstatite contributions to generate the total synthetic SED. The DDSCAT forsterite grain shape synthetic SEDs reveal that the crystalline silicates in the coma of Hale-Bopp are irregular in shape with two distinct shape characteristics related to specific formation mechanisms: 1) equant grains with sharp ( ≲ 90°) angles between the faces, edges, and vertices that formed as high temperature condensates in the inner 1 -- 3 AU radial region of the Solar System's protoplanetary disk; and 2) c-shortened platelet shapes that likely formed from collisional processing of the crystals. The 8 -- 40 mum silicate spectral features of Hale-Bopp's coma are compared to the silicate spectral features of the comae of 17P/Holmes during 2007 outburst and 9P/Tempel 1 during the Deep Impact experiment to show that the silicate features with crystalline resonances are remarkably similar. The similarity in silicate spectral features suggests that the grain populations in the comae of these comets are similar in shape, size, and compositon. However, Hale-Bopp is a nearly isotropic comet (NIC) that dynamically came from the Oort cloud, and 17P and 9P are ecliptic comets (ECs) that dynamically came from the Scattered Disk. The different dynamical source regions yet similar silicate (amorphous and crystalline) grain populations suggest that ECs and NICs innately have similar grains and that the typically weaker silicate features of ECs are an effect of the surface grains becoming compacted with numerous perihelion passages. Hence, the differences in silicate between ECs and NICs are the result of grain structure and not grain composition. (Abstract shortened by UMI.)

Self-assembly of a constitutional dynamic library of Cu(II) coordination polygons and reversible sorting by crystallization.

PubMed

Rancan, Marzio; Tessarolo, Jacopo; Zanonato, Pier Luigi; Seraglia, Roberta; Quici, Silvio; Armelao, Lidia

2013-06-07

A small coordination constitutional dynamic library (CDL) is self-assembled from Cu(2+) ions and the ortho bis-(3-acetylacetone)benzene ligand. Two coordination polygons, a rhomboid and a triangle, establish a dynamic equilibrium. Quantitative sorting of the rhomboidal polygon is reversibly obtained by crystallization. Thermodynamic and kinetic aspects ruling the CDL system have been elucidated.

An Experiment with Manifold Purposes: The Chemical Reactivity of Crystal Defects upon Crystal Dissolution.

ERIC Educational Resources Information Center

Lazzarini, Annaluisa Fantola; Lazzarini, Ennio

1983-01-01

Background information and procedures are provided for an experiment designed to introduce (1) crystal defects and their reactivity upon crystal dissolution; (2) hydrates electron and its reactivity; (3) application of radiochemical method of analysis; and (4) the technique of competitive kinetics. Suggested readings and additional experiments are…

Novel Gyroscopic Mounting for Crystal Oscillators to Increase Short and Medium Term Stability under Highly Dynamic Conditions.

PubMed

Abedi, Maryam; Jin, Tian; Sun, Kewen

2015-06-17

In this paper, a gyroscopic mounting method for crystal oscillators to reduce the impact of dynamic loads on their output stability has been proposed. In order to prove the efficiency of this mounting approach, each dynamic load-induced instability has been analyzed in detail. A statistical study has been performed on the elevation angle of the g-sensitivity vector of Stress Compensated-cut (SC-cut) crystals. The analysis results show that the proposed gyroscopic mounting method gives good performance for host vehicle attitude changes. A phase noise improvement of 27 dB maximum and 5.7 dB on average can be achieved in the case of steady state loads, while under sinusoidal vibration conditions, the maximum and average phase noise improvement are as high as 24 dB and 7.5 dB respectively. With this gyroscopic mounting method, random vibration-induced phase noise instability is reduced 30 dB maximum and 8.7 dB on average. Good effects are apparent for crystal g-sensitivity vectors with low elevation angle φ and azimuthal angle β. under highly dynamic conditions, indicating the probability that crystal oscillator instability will be significantly reduced by using the proposed mounting approach.

A statistical analysis of the elastic distortion and dislocation density fields in deformed crystals

DOE PAGES

Mohamed, Mamdouh S.; Larson, Bennett C.; Tischler, Jonathan Z.; ...

2015-05-18

The statistical properties of the elastic distortion fields of dislocations in deforming crystals are investigated using the method of discrete dislocation dynamics to simulate dislocation structures and dislocation density evolution under tensile loading. Probability distribution functions (PDF) and pair correlation functions (PCF) of the simulated internal elastic strains and lattice rotations are generated for tensile strain levels up to 0.85%. The PDFs of simulated lattice rotation are compared with sub-micrometer resolution three-dimensional X-ray microscopy measurements of rotation magnitudes and deformation length scales in 1.0% and 2.3% compression strained Cu single crystals to explore the linkage between experiment and the theoreticalmore » analysis. The statistical properties of the deformation simulations are analyzed through determinations of the Nye and Kr ner dislocation density tensors. The significance of the magnitudes and the length scales of the elastic strain and the rotation parts of dislocation density tensors are demonstrated, and their relevance to understanding the fundamental aspects of deformation is discussed.« less

Crystal Growth by Physical Vapor Transport: Experiments and Simulation Dynamics

NASA Technical Reports Server (NTRS)

Ramachandran, N.; Worlikar, A.; Su, Ching-Hua; Rose, M. Franklin (Technical Monitor)

2001-01-01

Crystal growth from the vapor phase has various advantages over melt growth. The main advantage is from a lower processing temperature, which makes the process more amenable in instances where the melting temperature of the crystal is high. Other benefits stem from the inherent purification mechanism in the process due to differences in the vapor pressures of the native elements and impurities, and the enhanced interfacial morphological stability during the growth process. Further, the implementation of PVT growth in closed ampoules affords experimental simplicity with minimal needs for complex process control, which makes it an ideal candidate for space investigations in systems where gravity tends to have undesirable effects on the growth process. Bulk growth of wide band gap II-VI semiconductors by PVT has been developed and refined over the past several years at NASA MSFC. A new modeling approach for PVT has also been recently formulated and its validation and testing is the main objective of this work.

Preventing Small Molecule Nucleation and Crystallization by Sequestering in a Micelle Corona

NASA Astrophysics Data System (ADS)

Li, Ziang; Johnson, Lindsay; Ricarte, Ralm; Yao, Letitia; Hillmyer, Marc; Bates, Frank; Lodge, Timothy

We exploited a blend of hydroxypropyl methylcellulose acetate succinate and poly(N-isopropylacrylamide) (PNIPAm) to improve the solubility and dissolution of a rapidly crystallizing model drug molecule phenytoin and observed synergistic effect in vitro at constant drug loading by varying the blending ratio. Dynamic and static light scattering experiments showed that PNIPAm self-assembled into micelles in aqueous solution. We believe that adding these PNIPAm micelles inhibited both nucleation and crystal growth of phenytoin based on the polarized light micrographs taken from the dissolution media. The drug-polymer intermolecular interaction was revealed by nuclear Overhauser effect spectroscopy and further quantified by diffusion ordered spectroscopy. We found that the phenytoin molecules were sequestered in aqueous solution by partitioning into the corona of the micelle. The blend strategy through the use of self-assembled micelles showcased in this study offers a new platform for designing advanced excipients for oral drug delivery. This study was funded by The Dow Chemical Company through Agreement 224249AT with the University of Minnesota.

Dynamics of the bleaching of tail states in CdS1- x Se x mixed crystals

NASA Astrophysics Data System (ADS)

Breitkopf, T.; Kalt, H.; Klingshirn, C.; Reznitsky, A.

1996-06-01

The kinetics of excitons localized by statistic potential fluctuations have been studied in CdS 1-xSex ternary alloys under quasi-stationary excitation conditions and have been time resolved after picosecond-pulse excitation. In luminescence experiments we observe the filling of the band tail with rising excitation intensity. The reduction of carrier density with time by recombination leads to a red shift of the luminescence band after picosecond-pulse excitation. Bleaching of absorption of the localized states is found in pump-probe experiments. Its dynamics depend on the localization depth of the excitons and on the pump-pulse energy. Using higher excitation intensities, we observe stimulated emission in luminescence, correlated with significant changes in the behavior of the absorption bleaching. The possible origin of the stimulated emission situated in the spectral region of localized states is discussed.

Simulation of field-induced molecular dissociation in atom-probe tomography: Identification of a neutral emission channel

NASA Astrophysics Data System (ADS)

Zanuttini, David; Blum, Ivan; Rigutti, Lorenzo; Vurpillot, François; Douady, Julie; Jacquet, Emmanuelle; Anglade, Pierre-Matthieu; Gervais, Benoit

2017-06-01

We investigate the dynamics of dicationic metal-oxide molecules under large electric-field conditions, on the basis of ab initio calculations coupled to molecular dynamics. Applied to the case of ZnO2 + in the field of atom probe tomography (APT), our simulation reveals the dissociation into three distinct exit channels. The proportions of these channels depend critically on the field strength and on the initial molecular orientation with respect to the field. For typical field strength used in APT experiments, an efficient dissociation channel leads to emission of neutral oxygen atoms, which escape detection. The calculated composition biases and their dependence on the field strength show remarkable consistency with recent APT experiments on ZnO crystals. Our work shows that bond breaking in strong static fields may lead to significant neutral atom production, and therefore to severe elemental composition biases in measurements.

The Spacelab J mission

NASA Technical Reports Server (NTRS)

Cremin, J. W.; Leslie, F. W.

1990-01-01

This paper describes Spacelab J (SL-J), its mission characteristics, features, parameters and configuration, the unique nature of the shared reimbursable cooperative effort with the National Space Development Agency (NASDA) of Japan and the evolution, content and objectives of the mission scientific experiment complement. The mission is planned for launch in 1991. This long module mission has 35 experiments from Japan as well as 9 investigations from the United States. The SL-J payload consists of two broad scientific disciplines which require the extended microgravity or cosmic ray environment: (1) materials science such as crystal growth, solidification processes, drop dynamics, free surface flows, gas dynamics, metallurgy and semiconductor technology; and (2) life science including cell development, human physiology, radiation-induced mutations, vestibular studies, embryo development, and medical technology. Through an international agreement with NASDA, NASA is preparing to fly the first Japanese manned, scientific, cooperative endeavor with the United States.

Monochromatic x-ray radiography for areal-density measurement of inertial fusion energy fuel in fast ignition experiment.

PubMed

Fujioka, Shinsuke; Fujiwara, Takashi; Tanabe, Minoru; Nishimura, Hiroaki; Nagatomo, Hideo; Ohira, Shinji; Inubushi, Yuichi; Shiraga, Hiroyuki; Azechi, Hiroshi

2010-10-01

Ultrafast, two-dimensional x-ray imaging is an important diagnostics for the inertial fusion energy research, especially in investigating implosion dynamics at the final stage of the fuel compression. Although x-ray radiography was applied to observing the implosion dynamics, intense x-rays emitted from the high temperature and dense fuel core itself are often superimposed on the radiograph. This problem can be solved by coupling the x-ray radiography with monochromatic x-ray imaging technique. In the experiment, 2.8 or 5.2 keV backlight x-rays emitted from laser-irradiated polyvinyl chloride or vanadium foils were selectively imaged by spherically bent quartz crystals with discriminating the out-of-band emission from the fuel core. This x-ray radiography system achieved 24 μm and 100 ps of spatial and temporal resolutions, respectively.

Magnetic Susceptibility Effects and Lorentz Damping in Diamagnetic Fluids

NASA Technical Reports Server (NTRS)

Ramachandran, Narayanan; Leslie, Fred W.

2000-01-01

A great number of crystals (semi-conductor and protein) grown in space are plagued by convective motions which contribute to structural flaws. The character of these instabilities is not well understood but is associated with density variations in the presence of residual gravity and g-jitter. Both static and dynamic (rotating or travelling wave) magnetic fields can be used to reduce the effects of convection in materials processing. In semi-conductor melts, due to their relatively high electrical conductivity, the induced Lorentz force can be effectively used to curtail convective effects. In melts/solutions with reduced electrical conductivity, such as aqueous solutions used in solution crystal growth, protein crystal growth and/or model fluid experiments for simulating melt growth, however, the variation of the magnetic susceptibility with temperature and/or concentration can be utilized to better damp fluid convection than the Lorentz force method. This paper presents a comprehensive, comparative numerical study of the relative damping effects using static magnetic fields and gradients in a simple geometry subjected to a thermal gradient. The governing equations are formulated in general terms and then simplified for the numerical calculations. Operational regimes, based on the best damping technique for different melts/solutions are identified based on fluid properties. Comparisons are provided between the numerical results and available results from experiments in surveyed literature.

Structure-function relationship of avian eggshell matrix proteins: a comparative study of two major eggshell matrix proteins, ansocalcin and OC-17.

PubMed

Lakshminarayanan, Rajamani; Joseph, Jeremiah S; Kini, R Manjunatha; Valiyaveettil, Suresh

2005-01-01

The role of individual matrix proteins in avian eggshell calcification is poorly understood despite numerous attempts to characterize and localize their presence in the eggshell matrix. Ansocalcin, the major matrix protein from goose eggshell, was found to induce the formation of calcite crystal aggregates under in vitro. Owing to its high similarity with the chicken eggshell matrix protein ovocleidin 17 (OC-17), a comparative investigation has been carried out to understand the structure-function relationship. RP-HPLC shows that ansocalcin is the major component in extracts of goose eggshells before and after bleach treatment. However, OC-17 was observed in minute quantities in the extract of bleach-treated chicken eggshells. In vitro crystal growth experiments showed that OC-17 and ansocalcin interact differently with the calcite crystals formed. Circular dichroism, intrinsic tryptophan fluorescence, and dynamic light scattering studies showed that, under the conditions used in our experiments, OC-17 does not aggregate in solution or induce the nucleation of calcite aggregates in the concentration range used. These observations indicate that OC-17 and ansocalcin play different roles in the eggshell calcification. To our knowledge, this is the first report on the comparison of properties of homologous eggshell proteins that belong to the same phylogeny.

Thermal stability of Ag, Al, Sn, Pb, and Hg films reinforced by 2D (C, Si) crystals and the formation of interfacial fluid states in them upon heating. MD experiment

NASA Astrophysics Data System (ADS)

Polukhin, V. A.; Kurbanova, E. D.

2016-02-01

Molecular dynamics simulation is used to study the thermal stability of the interfacial states of metallic Al, Ag, Sn, Pb, and Hg films (i.e., the structural elements of superconductor composites and conducting electrodes) reinforced by 2D graphene and silicene crystals upon heating up to disordering and to analyze the formation of nonautonomous fluid pseudophases in interfaces. The effect of perforation defects in reinforcing 2D-C and 2D-Si planes with passivated edge covalent bonds on the atomic dynamics is investigated. As compared to Al and Ag, the diffusion coefficients in Pd and Hg films increase monotonically with temperature during thermally activated disordering processes, the interatomic distances decrease, the sizes decrease, drops form, and their density profile grows along the normal. The coagulation of Pb and Hg drops is accompanied by a decrease in the contact angle, the reduction of the interface contact with graphene, and the enhancement of its corrugation (waviness).

Fluid Dynamics and Thermodynamics of Vapor Phase Crystal Growth

NASA Technical Reports Server (NTRS)

Wiedemeier, H.

1985-01-01

The ground-based research effort under this program is concerned with systematic studies of the effects of variations: (1) of the relative importance of buoyancy-driven convection, and (2) of diffusion and viscosity conditions on crystal properties. These experimental studies are supported by thermodynamic characterizations of the systems, based on which fluid dynamic parameters can be determined. The specific materials under investigation include: the GeSe-GeI4, Ge-GeI4, HgTe-HgI2, and Hg sub (1-x)Cd sub (x) Te-HgI2 systems. Mass transport rate studies of the GeSe-GeI system as a function of orientation of the density gradient relative to the gravity vector demonstrated the validity of flux anomalies observed in earlier space experiments. The investigation of the effects of inert gases on mass flux yielded the first experimental evidence for the existence of a boundary layer in closed ampoules. Combined with a thorough thermodynamic analysis, a transport model for diffusive flow including chemical vapor transport, sublimation, and Stefan flow was developed.

Myelography Iodinated Contrast Media. 2. Conformational Versatility of Iopamidol in the Solid State.

PubMed

Bellich, Barbara; Di Fonzo, Silvia; Tavagnacco, Letizia; Paolantoni, Marco; Masciovecchio, Claudio; Bertolotti, Federica; Giannini, Giovanna; De Zorzi, Rita; Geremia, Silvano; Maiocchi, Alessandro; Uggeri, Fulvio; Masciocchi, Norberto; Cesàro, Attilio

2017-02-06

The phenomenon of polymorphism is of great relevance in pharmaceutics, since different polymorphs have different physicochemical properties, e.g., solubility, hence, bioavailability. Coupling diffractometric and spectroscopic experiments with thermodynamic analysis and computational work opens to a methodological approach which provides information on both structure and dynamics in the solid as well as in solution. The present work reports on the conformational changes in crystalline iopamidol, which is characterized by atropisomerism, a phenomenon that influences both the solution properties and the distinct crystal phases. The conformation of iopamidol is discussed for three different crystal phases. In the anhydrous and monohydrate crystal forms, iopamidol molecules display a syn conformation of the long branches stemming out from the triiodobenzene ring, while in the pentahydrate phase the anti conformation is found. IR and Raman spectroscopic studies carried out on the three crystal forms, jointly with quantum chemical computations, revealed that the markedly different spectral features can be specifically attributed to the different molecular conformations. Our results on the conformational versatility of iopamidol in different crystalline phases, linking structural and spectroscopic evidence for the solution state and the solid forms, provide a definite protocol for grasping the signals that can be taken as conformational markers. This is the first step for understanding the crystallization mechanism occurring in supersaturated solution of iopamidol molecules.

Shear-induced enhancements of crystallization kinetics and morphological transformation for long chain branched polylactides with different branching degrees

PubMed Central

Wang, Junyang; Bai, Jing; Zhang, Yaqiong; Fang, Huagao; Wang, Zhigang

2016-01-01

The effects of long chain branching (LCB) degree on the shear-induced isothermal crystallization kinetics of a series of LCB polylactides (LCB PLAs) have been investigated by using rotational rheometer, polarized optical microscopy (POM) and scanning electron microscopy (SEM). Dynamic viscoelastic properties obtained by small-amplitude oscillatory shear (SAOS) tests indicate that LCB PLAs show more broadened relaxation time spectra with increasing LCB degree. Upon a pre-shear at the shear rate of 1 s−1 LCB PLAs show much faster crystallization kinetics than linear PLA and the crystallization kinetics is enhanced with increasing LCB degree. By modeling the system as a suspension the quantitative evaluation of nucleation density can be derived from rheological experiments. The nucleation density is greatly enhanced with increasing LCB degree and a saturation in shear time is observed. Crystalline morphologies for LCB PLAs observed by POM and SEM demonstrate the enhancement of nucleation density with increasing LCB degree and a transformation from spherulitic to orientated crystalline morphologies. The observation can be ascribed to longer relaxation time of the longest macromolecular chains and broadened, complex relaxation behaviors due to the introduction of LCB into PLA, which is essential in stabilizing the orientated crystal nuclei after pre-shear. PMID:27246803

Theoretical characterization of a model of aragonite crystal orientation in red abalone nacre

NASA Astrophysics Data System (ADS)

Coppersmith, S N; Gilbert, P U P A; Metzler, R A

2009-03-01

Nacre, commonly known as mother-of-pearl, is a remarkable biomineral that in red abalone consists of layers of 400 nm thick aragonite crystalline tablets confined by organic matrix sheets, with the [0 0 1] crystal axes of the aragonite tablets oriented to within ±12° from the normal to the layer planes. Recent experiments demonstrate that greater orientational order develops over a distance of tens of layers from the prismatic boundary at which nacre formation begins. Our previous simulations of a model in which the order develops because of differential tablet growth rates (oriented tablets growing faster than misoriented ones) yield patterns of tablets that agree qualitatively and quantitatively with the experimental measurements. This paper presents an analytical treatment of this model, focusing on how the dynamical development and eventual degree of order depend on model parameters. Dynamical equations for the probability distributions governing tablet orientations are introduced whose form can be determined from symmetry considerations and for which substantial analytic progress can be made. Numerical simulations are performed to relate the parameters used in the analytic theory to those in the microscopic growth model. The analytic theory demonstrates that the dynamical mechanism is able to achieve a much higher degree of order than naive estimates would indicate.

Laser scattering in a hanging drop vapor diffusion apparatus for protein crystal growth in a microgravity environment

NASA Technical Reports Server (NTRS)

Casay, G. A.; Wilson, W. W.

1992-01-01

One type of hardware used to grow protein crystals in the microgravity environment aboard the U.S. Space Shuttle is a hanging drop vapor diffusion apparatus (HDVDA). In order to optimize crystal growth conditions, dynamic control of the HDVDA is desirable. A critical component in the dynamically controlled system is a detector for protein nucleation. We have constructed a laser scattering detector for the HDVDA capable of detecting the nucleation stage. The detector was successfully tested for several scatterers differing in size using dynamic light scattering techniques. In addition, the ability to detect protein nucleation using the HDVDA was demonstrated for lysozyme.

Equilibrium Kinetics Studies and Crystallization Aboard the International Space Station (ISS) Using the Protein Crystallization Apparatus for Microgravity (PCAM)

NASA Technical Reports Server (NTRS)

Achari, Aniruddha; Roeber, Dana F.; Barnes, Cindy L.; Kundrot, Craig E.; Stinson, Thomas N. (Technical Monitor)

2002-01-01

Protein Crystallization Apparatus in Microgravity (PCAM) trays have been used in Shuttle missions to crystallize proteins in a microgravity environment. The crystallization experiments are 'sitting drops' similar to that in Cryschem trays, but the reservoir solution is soaked in a wick. From early 2001, crystallization experiments are conducted on the International Space Station using mission durations of months rather than two weeks on previous shuttle missions. Experiments were set up in April 2001 on Flight 6A to characterize the time crystallization experiments will take to reach equilibrium in a microgravity environment using salts, polyethylene glycols and an organic solvent as precipitants. The experiments were set up to gather data for a series of days of activation with different droplet volumes and precipitants. The experimental set up on ISS and results of this study will be presented. These results will help future users of PCAM to choose precipitants to optimize crystallization conditions for their target macromolecules for a particular mission with known mission duration. Changes in crystal morphology and size between the ground and space grown crystals of a protein and a protein -DNA complex flown on the same mission will also be presented.

Crystallization kinetics of the phase change material GeSb 6Te measured with dynamic transmission electron microscopy

DOE Office of Scientific and Technical Information (OSTI.GOV)

Winseck, M. M.; Cheng, H. -Y.; Campbell, G. H.

2016-03-30

GeSb 6Te is a chalcogenide-based phase change material that has shown great ptoential for use in solid-state memory devices. The crystallization kinetics of amorphous thin films of GeSb 6Te during laser crystallization were followed with dynamic transmission electron microscopy, a photo-emission electron microscopy technique with nanosecond-scale time resolution. Nine-frame movies of crystal growth were taken during laser crystallization. The nucleation rate is observed to be very low and the growth rates are very high, up to 10.8 m s –1 for amorphous as-deposited films and significantly higher for an amorphous film subject to sub-threshold laser annealing before crystallization. The measuredmore » growth rates exceed any directly measured growth rate of a phase change material. Here, the crystallization is reminiscent of explosive crystallization of elemental semiconductors both in the magnitude of the growth rate and in the resulting crystalline microstructures.« less

Ejection of Coulomb Crystals from a Linear Paul Ion Trap for Ion-Molecule Reaction Studies.

PubMed

Meyer, K A E; Pollum, L L; Petralia, L S; Tauschinsky, A; Rennick, C J; Softley, T P; Heazlewood, B R

2015-12-17

Coulomb crystals are being increasingly employed as a highly localized source of cold ions for the study of ion-molecule chemical reactions. To extend the scope of reactions that can be studied in Coulomb crystals-from simple reactions involving laser-cooled atomic ions, to more complex systems where molecular reactants give rise to multiple product channels-sensitive product detection methodologies are required. The use of a digital ion trap (DIT) and a new damped cosine trap (DCT) are described, which facilitate the ejection of Coulomb-crystallized ions onto an external detector for the recording of time-of-flight (TOF) mass spectra. This enables the examination of reaction dynamics and kinetics between Coulomb-crystallized ions and neutral molecules: ionic products are typically cotrapped, thus ejecting the crystal onto an external detector reveals the masses, identities, and quantities of all ionic species at a selected point in the reaction. Two reaction systems are examined: the reaction of Ca(+) with deuterated isotopologues of water, and the charge exchange between cotrapped Xe(+) with deuterated isotopologues of ammonia. These reactions are examples of two distinct types of experiment, the first involving direct reaction of the laser-cooled ions, and the second involving reaction of sympathetically-cooled heavy ions to form a mixture of light product ions. Extensive simulations are conducted to interpret experimental results and calculate optimal operating parameters, facilitating a comparison between the DIT and DCT approaches. The simulations also demonstrate a correlation between crystal shape and image shape on the detector, suggesting a possible means for determining crystal geometry for nonfluorescing ions.

Microscopic Mechanism of Doping-Induced Kinetically Constrained Crystallization in Phase-Change Materials.

PubMed

Lee, Tae Hoon; Loke, Desmond; Elliott, Stephen R

2015-10-07

A comprehensive microscopic mechanism of doping-induced kinetically constrained crystallization in phase-change materials is provided by investigating structural and dynamical dopant characteristics via ab initio molecular dynamics simulations. The information gained from this study may provide a basis for a fast screening of dopant species for electronic memory devices, or for understanding the general physics involved in the crystallization of doped glasses. © 2015 WILEY-VCH Verlag GmbH & Co. KGaA, Weinheim.

Amelogenin as a promoter of nucleation and crystal growth of apatite

NASA Astrophysics Data System (ADS)

Uskoković, Vuk; Li, Wu; Habelitz, Stefan

2011-02-01

Human dental enamel forms over a period of 2-4 years by substituting the enamel matrix, a protein gel mostly composed of a single protein, amelogenin with fibrous apatite nanocrystals. Self-assembly of amelogenin and the products of its selective proteolytic digestion are presumed to direct the growth of apatite fibers and their organization into bundles that eventually comprise the mature enamel, the hardest tissue in the mammalian body. This work aimed to establish the physicochemical and biochemical conditions for the growth of apatite crystals under the control of a recombinant amelogenin matrix (rH174) in combination with a programmable titration system. The growth of apatite substrates was initiated in the presence of self-assembling amelogenin particles. A series of constant titration rate experiments was performed that allowed for a gradual increase of the calcium and/or phosphate concentrations in the protein suspensions. We observed a significant amount of apatite crystals formed on the substrates following the titration of rH174 sols that comprised the initial supersaturation ratio equal to zero. The protein layers adsorbed onto the substrate apatite crystals were shown to act as promoters of nucleation and growth of calcium phosphates subsequently formed on the substrate surface. Nucleation lag time experiments have showed that rH174 tends to accelerate precipitation from metastable calcium phosphate solutions in proportion to its concentration. Despite their mainly hydrophobic nature, amelogenin nanospheres, the size and surface charge properties of which were analyzed using dynamic light scattering, acted as a nucleating agent for the crystallization of apatite. The biomimetic experimental setting applied in this study proves as convenient for gaining insight into the fundamental nature of the process of amelogenesis.

Temperature and Pressure Dependences of the Elastic Properties of Tantalum Single Crystals Under <100> Tensile Loading: A Molecular Dynamics Study

NASA Astrophysics Data System (ADS)

Li, Wei-bing; Li, Kang; Fan, Kan-qi; Zhang, Da-xing; Wang, Wei-dong

2018-04-01

Atomistic simulations are capable of providing insights into physical mechanisms responsible for mechanical properties of the transition metal of Tantalum (Ta). By using molecular dynamics (MD) method, temperature and pressure dependences of the elastic properties of Ta single crystals are investigated through <100> tensile loading. First of all, a comparative study between two types of embedded-atom method (EAM) potentials is made in term of the elastic properties of Ta single crystals. The results show that Ravelo-EAM (Physical Review B, 2013, 88: 134101) potential behaves well at different hydrostatic pressures. Then, the MD simulation results based on the Ravelo-EAM potential show that Ta will experience a body-centered-cubic (BCC) to face-centered-cubic (FCC) phase transition before fracture under <100> tensile loading at 1 K temperature, and model size and strain rate have no obvious effects on tensile behaviors of Ta. Next, from the simulation results at the system temperature from 1 to 1500 K, it can be derived that the elastic modulus of E 100 linearly decrease with the increasing temperature, while the yielding stress decrease with conforming a quadratic polynomial formula. Finally, the pressure dependence of the elastic properties is performed from 0 to 140 GPa and the observations show that the elastic modulus increases with the increasing pressure overall.

Temperature and Pressure Dependences of the Elastic Properties of Tantalum Single Crystals Under <100> Tensile Loading: A Molecular Dynamics Study.

PubMed

Li, Wei-Bing; Li, Kang; Fan, Kang-Qi; Zhang, Da-Xing; Wang, Wei-Dong

2018-04-24

Atomistic simulations are capable of providing insights into physical mechanisms responsible for mechanical properties of the transition metal of Tantalum (Ta). By using molecular dynamics (MD) method, temperature and pressure dependences of the elastic properties of Ta single crystals are investigated through <100> tensile loading. First of all, a comparative study between two types of embedded-atom method (EAM) potentials is made in term of the elastic properties of Ta single crystals. The results show that Ravelo-EAM (Physical Review B, 2013, 88: 134101) potential behaves well at different hydrostatic pressures. Then, the MD simulation results based on the Ravelo-EAM potential show that Ta will experience a body-centered-cubic (BCC) to face-centered-cubic (FCC) phase transition before fracture under <100> tensile loading at 1 K temperature, and model size and strain rate have no obvious effects on tensile behaviors of Ta. Next, from the simulation results at the system temperature from 1 to 1500 K, it can be derived that the elastic modulus of E 100 linearly decrease with the increasing temperature, while the yielding stress decrease with conforming a quadratic polynomial formula. Finally, the pressure dependence of the elastic properties is performed from 0 to 140 GPa and the observations show that the elastic modulus increases with the increasing pressure overall.

Chain Ends and the Ultimate Tensile Strength of Polyethylene Fibers

NASA Astrophysics Data System (ADS)

O'Connor, Thomas C.; Robbins, Mark O.

Determining the tensile yield mechanisms of oriented polymer fibers remains a challenging problem in polymer mechanics. By maximizing the alignment and crystallinity of polyethylene (PE) fibers, tensile strengths σ ~ 6 - 7 GPa have been achieved. While impressive, first-principal calculations predict carbon backbone bonds would allow strengths four times higher (σ ~ 20 GPa) before breaking. The reduction in strength is caused by crystal defects like chain ends, which allow fibers to yield by chain slip in addition to bond breaking. We use large scale molecular dynamics (MD) simulations to determine the tensile yield mechanism of orthorhombic PE crystals with finite chains spanning 102 -104 carbons in length. The yield stress σy saturates for long chains at ~ 6 . 3 GPa, agreeing well with experiments. Chains do not break but always yield by slip, after nucleation of 1D dislocations at chain ends. Dislocations are accurately described by a Frenkel-Kontorova model, parametrized by the mechanical properties of an ideal crystal. We compute a dislocation core size ξ = 25 . 24 Å and determine the high and low strain rate limits of σy. Our results suggest characterizing such 1D dislocations is an efficient method for predicting fiber strength. This research was performed within the Center for Materials in Extreme Dynamic Environments (CMEDE) under the Hopkins Extreme Materials Institute at Johns Hopkins University. Financial support was provided by Grant W911NF-12-2-0022.

Dynamic Monte Carlo Simulations of Phase Ordering in Br Electrosorption on Ag(100)

NASA Astrophysics Data System (ADS)

Mitchell, S. J.; Brown, G.; Rikvold, P. A.

2000-03-01

We study the dynamics of Br electrosorption on single-crystal Ag(100) by Monte Carlo simulation. The system has a second-order phase transition from a low-coverage disordered phase at more negative potentials to a doubly degenerate c(2× 2) ordered phase at more positive potentials.(B.M. Ocko, et al.), Phys. Rev. Lett. 79, 1511 (1997). Effective lateral interactions were estimated by fitting equilibrium Monte Carlo isotherms to experiments. These are well described by nearest-neighbor exclusion and repulsive 1/r^3 interactions.(M.T.M. Koper, J. Electroanal. Chem. 450), 189 (1997). Considering adsorption/desorption and diffusion with barriers estimated from ab-initio calculations,(A. Ignaczak and J.A.N.F. Gomes, J. Electroanal. Chem. 420), 71 (1997). we simulate the time dependent Br coverage, order parameter, and x-ray scattering intensity following sudden potential steps across the phase boundary. For steps far into the ordered phase, dynamical scaling is observed. For smaller steps, the dynamics are more complicated. We also analyze hysteresis in a simulated cyclic-voltammetry experiment. Movies at http://www.scri.fsu.edu/ ~mitchell/.

Melt-growth dynamics in CdTe crystals

DOE PAGES

Zhou, X. W.; Ward, D. K.; Wong, B. M.; ...

2012-06-01

We use a new, quantum-mechanics-based bond-order potential (BOP) to reveal melt growth dynamics and fine scale defect formation mechanisms in CdTe crystals. Previous molecular dynamics simulations of semiconductors have shown qualitatively incorrect behavior due to the lack of an interatomic potential capable of predicting both crystalline growth and property trends of many transitional structures encountered during the melt → crystal transformation. Here, we demonstrate successful molecular dynamics simulations of melt growth in CdTe using a BOP that significantly improves over other potentials on property trends of different phases. Our simulations result in a detailed understanding of defect formation during themore » melt growth process. Equally important, we show that the new BOP enables defect formation mechanisms to be studied at a scale level comparable to empirical molecular dynamics simulation methods with a fidelity level approaching quantum-mechanical methods.« less

Precision Crystal Calorimeters in High Energy Physics

ScienceCinema

Ren-Yuan Zhu

2017-12-09

Precision crystal calorimeters traditionally play an important role in high energy physics experiments. In the last two decades, it faces a challenge to maintain its precision in a hostile radiation environment. This paper reviews the performance of crystal calorimeters constructed for high energy physics experiments and the progress achieved in understanding crystal’s radiation damage as well as in developing high quality scintillating crystals for particle physics. Potential applications of new generation scintillating crystals of high density and high light yield, such as LSO and LYSO, in particle physics experiments is also discussed.

Crystallization Dynamics of Organolead Halide Perovskite by Real-Time X-ray Diffraction.

PubMed

Miyadera, Tetsuhiko; Shibata, Yosei; Koganezawa, Tomoyuki; Murakami, Takurou N; Sugita, Takeshi; Tanigaki, Nobutaka; Chikamatsu, Masayuki

2015-08-12

We analyzed the crystallization process of the CH3NH3PbI3 perovskite by observing real-time X-ray diffraction immediately after combining a PbI2 thin film with a CH3NH3I solution. A detailed analysis of the transformation kinetics demonstrated the fractal diffusion of the CH3NH3I solution into the PbI2 film. Moreover, the perovskite crystal was found to be initially oriented based on the PbI2 crystal orientation but to gradually transition to a random orientation. The fluctuating characteristics of the crystallization process of perovskites, such as fractal penetration and orientational transformation, should be controlled to allow the fabrication of high-quality perovskite crystals. The characteristic reaction dynamics observed in this study should assist in establishing reproducible fabrication processes for perovskite solar cells.

Dynamically controlled crystal growth system

NASA Technical Reports Server (NTRS)

Bray, Terry L. (Inventor); Kim, Larry J. (Inventor); Harrington, Michael (Inventor); DeLucas, Lawrence J. (Inventor)

2002-01-01

Crystal growth can be initiated and controlled by dynamically controlled vapor diffusion or temperature change. In one aspect, the present invention uses a precisely controlled vapor diffusion approach to monitor and control protein crystal growth. The system utilizes a humidity sensor and various interfaces under computer control to effect virtually any evaporation rate from a number of different growth solutions simultaneously by means of an evaporative gas flow. A static laser light scattering sensor can be used to detect aggregation events and trigger a change in the evaporation rate for a growth solution. A control/follower configuration can be used to actively monitor one chamber and accurately control replicate chambers relative to the control chamber. In a second aspect, the invention exploits the varying solubility of proteins versus temperature to control the growth of protein crystals. This system contains miniature thermoelectric devices under microcomputer control that change temperature as needed to grow crystals of a given protein. Complex temperature ramps are possible using this approach. A static laser light scattering probe also can be used in this system as a non-invasive probe for detection of aggregation events. The automated dynamic control system provides systematic and predictable responses with regard to crystal size. These systems can be used for microgravity crystallization projects, for example in a space shuttle, and for crystallization work under terrestial conditions. The present invention is particularly useful for macromolecular crystallization, e.g. for proteins, polypeptides, nucleic acids, viruses and virus particles.

Modification of the crystal habit of celecoxib for improved processability.

PubMed

Banga, Sheere; Chawla, Garima; Varandani, Deepak; Mehta, B R; Bansal, Arvind K

2007-01-01

Crystallization is often used in the pharmaceutical industry for purification and isolation of drugs, and also as a means of generating polymorphs or isomorphs. The aim of this study was to investigate the role of extrinsic crystallization parameters on the crystallized product, with special emphasis on improving the mechanical properties of acicular celecoxib. Celecoxib isomorphs were prepared using different techniques (solvent crystallization and vapour diffusion) and crystallization conditions (solvents, stirring, degree of supersaturation, crystallization temperature and seeding). Powder X-ray diffractometry, spectroscopic and thermal methods were used to investigate physical characteristics of crystals. Growth kinetics and aggregation dynamics of crystallization in polar and non-polar solvents were simulated using a dynamic light scattering method. The quick appearance of broad peaks over the range of 10-8000 nm in chloroform during crystallization simulation studies indicated faster aggregation in non-polar solvents. Aspect ratio, flow, compressibility and surface area of recrystallized products were also determined. Surface topography was determined by atomic force microscopy and the lath-shaped crystals (aspect ratio of 2-4) exhibited a roughness index of 1.79 in comparison with 2.92 for needles. Overall, the lath-shaped isomorphs exhibited improved flow and better compressibility.

Applications of thermal-gradients method for the optimization of α-amylase crystallization conditions based on dynamic and static light scattering data

NASA Astrophysics Data System (ADS)

Delboni, L. F.; Iulek, J.; Burger, R.; da Silva, A. C. R.; Moreno, A.

2002-02-01

The expression, purification, crystallization, and characterization by X-ray diffraction of α-amylase are described here. Dynamic and static light scattering methods with a temperature controller was used to optimize the crystallization conditions of α-amylase from Bacillus stearothermophilus an important enzyme in many fields of industrial activity. After applying thermal gradients for growing crystals, X-ray cryo-crystallographic methods were employed for the data collection. Crystals grown by these thermal-gradients diffracted up to a maximum resolution of 3.8 Å, which allowed the determination of the unit cell constants as follows: a=61.7 Å, b=86.7 Å, c=92.2 Å and space group C222 (or C222 1).

OASIS Observation and Analysis of Smectic Islands in Space

NASA Technical Reports Server (NTRS)

Tin, Padetha

2014-01-01

The Observation and Analysis of Smectic Islands in Space (OASIS) project comprises a series of experiments that will probe the interfacial and hydrodynamic behavior of freely suspended liquid crystal films in space. These are the thinnest known stable condensed phase structures, making them ideal for studies of fluctuation and interface phenomena. The experiments seek to verify theories of coarsening dynamics, hydrodynamic flow, relaxation of hydrodynamic perturbations, and hydrodynamic interactions of a near two-dimensional structure. The effects of introducing islands or droplets on a very thin bubble will be studied, both as controllable inclusions that modify the flow and as markers of flow.

Molecular Fingerprints in the Electronic Properties of Crystalline Organic Semiconductors: From Experiment to Theory

NASA Astrophysics Data System (ADS)

Ciuchi, S.; Hatch, R. C.; Höchst, H.; Faber, C.; Blase, X.; Fratini, S.

2012-06-01

By comparing photoemission spectroscopy with a nonperturbative dynamical mean field theory extension to many-body ab initio calculations, we show in the prominent case of pentacene crystals that an excellent agreement with experiment for the bandwidth, dispersion, and lifetime of the hole carrier bands can be achieved in organic semiconductors, provided that one properly accounts for the coupling to molecular vibrational modes and the presence of disorder. Our findings rationalize the growing experimental evidence that even the best band structure theories based on a many-body treatment of electronic interactions cannot reproduce the experimental photoemission data in this important class of materials.

Ultra-high dynamic range electro-optic sampling for detecting millimeter and sub-millimeter radiation

PubMed Central

Ibrahim, Akram; Férachou, Denis; Sharma, Gargi; Singh, Kanwarpal; Kirouac-Turmel, Marie; Ozaki, Tsuneyuki

2016-01-01

Time-domain spectroscopy using coherent millimeter and sub-millimeter radiation (also known as terahertz radiation) is rapidly expanding its application, owing greatly to the remarkable advances in generating and detecting such radiation. However, many current techniques for coherent terahertz detection have limited dynamic range, thus making it difficult to perform some basic experiments that need to directly compare strong and weak terahertz signals. Here, we propose and demonstrate a novel technique based on cross-polarized spectral-domain interferometry to achieve ultra-high dynamic range electro-optic sampling measurement of coherent millimeter and sub-millimeter radiation. In our scheme, we exploit the birefringence in a single-mode polarization maintaining fiber in order to measure the phase change induced by the electric field of terahertz radiation in the detection crystal. With our new technique, we have achieved a dynamic range of 7 × 106, which is 4 orders of magnitude higher than conventional electro-optic sampling techniques, while maintaining comparable signal-to-noise ratio. The present technique is foreseen to have great impact on experiments such as linear terahertz spectroscopy of optically thick materials (such as aqueous samples) and nonlinear terahertz spectroscopy, where the higher dynamic range is crucial for proper interpretation of experimentally obtained results. PMID:26976363

Ultra-high dynamic range electro-optic sampling for detecting millimeter and sub-millimeter radiation.

PubMed

Ibrahim, Akram; Férachou, Denis; Sharma, Gargi; Singh, Kanwarpal; Kirouac-Turmel, Marie; Ozaki, Tsuneyuki

2016-03-15

Time-domain spectroscopy using coherent millimeter and sub-millimeter radiation (also known as terahertz radiation) is rapidly expanding its application, owing greatly to the remarkable advances in generating and detecting such radiation. However, many current techniques for coherent terahertz detection have limited dynamic range, thus making it difficult to perform some basic experiments that need to directly compare strong and weak terahertz signals. Here, we propose and demonstrate a novel technique based on cross-polarized spectral-domain interferometry to achieve ultra-high dynamic range electro-optic sampling measurement of coherent millimeter and sub-millimeter radiation. In our scheme, we exploit the birefringence in a single-mode polarization maintaining fiber in order to measure the phase change induced by the electric field of terahertz radiation in the detection crystal. With our new technique, we have achieved a dynamic range of 7 × 10(6), which is 4 orders of magnitude higher than conventional electro-optic sampling techniques, while maintaining comparable signal-to-noise ratio. The present technique is foreseen to have great impact on experiments such as linear terahertz spectroscopy of optically thick materials (such as aqueous samples) and nonlinear terahertz spectroscopy, where the higher dynamic range is crucial for proper interpretation of experimentally obtained results.

Protein crystal growth in a microgravity environment

NASA Technical Reports Server (NTRS)

Bugg, Charles E.

1988-01-01

Protein crystal growth is a major experimental problem and is the bottleneck in widespread applications of protein crystallography. Research efforts now being pursued and sponsored by NASA are making fundamental contributions to the understanding of the science of protein crystal growth. Microgravity environments offer the possibility of performing new types of experiments that may produce a better understanding of protein crystal growth processes and may permit growth environments that are more favorable for obtaining high quality protein crystals. A series of protein crystal growth experiments using the space shuttle was initiated. The first phase of these experiments was focused on the development of micro-methods for protein crystal growth by vapor diffusion techniques, using a space version of the hanging drop method. The preliminary space experiments were used to evolve prototype hardware that will form the basis for a more advanced system that can be used to evaluate effects of gravity on protein crystal growth.

Two-step crystal growth mechanism during crystallization of an undercooled Ni50Al50 alloy

NASA Astrophysics Data System (ADS)

An, Simin; Li, Jiahao; Li, Yang; Li, Shunning; Wang, Qi; Liu, Baixin

2016-08-01

Crystallization processes are always accompanied by the emergence of multiple intermediate states, of which the structures and transition dynamics are far from clarity, since it is difficult to experimentally observe the microscopic pathway. To insight the structural evolution and the crystallization dynamics, we perform large-scale molecular dynamics simulations to investigate the time-dependent crystallization behavior of the NiAl intermetallic upon rapid solidification. The simulation results reveal that the crystallization process occurs via a two-step growth mechanism, involving the formation of initial non-equilibrium long range order (NLRO) regions and of the subsequent equilibrium long range order (ELRO) regions. The formation of the NLRO regions makes the grains rather inhomogeneous, while the rearrangement of the NLRO regions into the ELRO regions makes the grains more ordered and compact. This two-step growth mechanism is actually controlled by the evolution of the coordination polyhedra, which are characterized predominantly by the transformation from five-fold symmetry to four-fold and six-fold symmetry. From liquids to NLRO and further to ELRO, the five-fold symmetry of these polyhedra gradually fades, and finally vanishes when B2 structure is distributed throughout the grain bulk. The energy decrease along the pathway further implies the reliability of the proposed crystallization processes.

Anomalous dynamics of interstitial dopants in soft crystals

PubMed Central

Tauber, Justin; Higler, Ruben; Sprakel, Joris

2016-01-01

The dynamics of interstitial dopants govern the properties of a wide variety of doped crystalline materials. To describe the hopping dynamics of such interstitial impurities, classical approaches often assume that dopant particles do not interact and travel through a static potential energy landscape. Here we show, using computer simulations, how these assumptions and the resulting predictions from classical Eyring-type theories break down in entropically stabilized body-centered cubic (BCC) crystals due to the thermal excitations of the crystalline matrix. Deviations are particularly severe close to melting where the lattice becomes weak and dopant dynamics exhibit strongly localized and heterogeneous dynamics. We attribute these anomalies to the failure of both assumptions underlying the classical description: (i) The instantaneous potential field experienced by dopants becomes largely disordered due to thermal fluctuations and (ii) elastic interactions cause strong dopant–dopant interactions even at low doping fractions. These results illustrate how describing nonclassical dopant dynamics requires taking the effective disordered potential energy landscape of strongly excited crystals and dopant–dopant interactions into account. PMID:27856751

Liquid Between Macromolecules in Protein Crystals: Static Versus Dynamics

NASA Technical Reports Server (NTRS)

Chernov, A. A.

2005-01-01

Protein crystals are so fragile that they often can not be handled by tweezers. Indeed, measurements of the Young modulus, E, of lysozyme crystals resulted in E approx. equals 0.1 - 1 GPa, the lower figures, 0.1 - 0.5 GPa, being obtained from triple point bending of as-grown and not cross-linked crystals sitting in solution. The bending strength was found to be approx.10(exp -2) E. On the other hand, ultrasound speed and Mandelstam-Raman-Brilloin light scattering experiments led to much higher figures, E approx. equals 2.7 GPa. The lower figures for E were found from static or low frequency crystal deformations measurements, while the higher moduli are based on high frequency lattice vibrations, 10(exp 7) - 10(exp 10) 1/s. The physical reason for the about an order of magnitude discrepancy is in different behavior of water filling space between protein molecules. At slow lattice deformation, the not-bound intermolecular water has enough time to flow from the compressed to expanded regions of the deformed crystal. At high deformation frequencies in the ultra- and hypersound waves, the water is confined in the intermolecular space and, on that scale, behaves like a solid, thus contributing to the elastic crystal moduli. In this case, the reciprocal crystal modulus is expected to be an average of the water protein and water compressibilities (reciprocal compressibilities): the bulk modulus for lysozyme is 26 GPa, for water it is 7 GPa. Anisotropy of the crystal moduli comes from intermolecular contacts within the lattice while the high frequency hardness comes from the bulk of protein molecules and water bulk moduli. These conclusions are based on the analysis of liquid flow in porous medium to be presented.

Homogenous Nucleation and Crystal Growth in a Model Liquid from Direct Energy Landscape Sampling Simulation

NASA Astrophysics Data System (ADS)

Walter, Nathan; Zhang, Yang

Nucleation and crystal growth are understood to be activated processes involving the crossing of free-energy barriers. Attempts to capture the entire crystallization process over long timescales with molecular dynamic simulations have met major obstacles because of molecular dynamics' temporal constraints. Herein, we circumvent this temporal limitation by using a brutal-force, metadynamics-like, adaptive basin-climbing algorithm and directly sample the free-energy landscape of a model liquid Argon. The algorithm biases the system to evolve from an amorphous liquid like structure towards an FCC crystal through inherent structure, and then traces back the energy barriers. Consequently, the sampled timescale is macroscopically long. We observe that the formation of a crystal involves two processes, each with a unique temperature-dependent energy barrier. One barrier corresponds to the crystal nucleus formation; the other barrier corresponds to the crystal growth. We find the two processes dominate in different temperature regimes. Compared to other computation techniques, our method requires no assumptions about the shape or chemical potential of the critical crystal nucleus. The success of this method is encouraging for studying the crystallization of more complex

Prevention of Tartrate Crystallization in Wine by Hydrocolloids: The Mechanism Studied by Dynamic Light Scattering.

PubMed

Lankhorst, Peter P; Voogt, Benjamin; Tuinier, Remco; Lefol, Blandine; Pellerin, Patrice; Virone, Cristiana

2017-10-11

Young wines are supersaturated in potassium bitartrate, which induces rather uncontrolled crystallization processes. Delayed crystallization may occur even after bottling of the young wines, which is undesirable because it gives rise to a visual defect in the wine. Colloids such as mannoproteins, metatartaric acid, and carboxymethylcellulose are available on the market and may be added to delay crystallization. It has been a matter of debate whether such hydrocolloids prevent nucleation, growth of crystals, or both. It was the objective of this investigation to study the crystallization event by a new approach using dynamic light scattering and to clarify the mode of action of these hydrocolloids. To achieve this, model solutions and standardized wines were enriched with potassium bitartrate (KHT) to trigger crystallization. In this way, it was possible to distinguish between the influence of the hydrocolloids on nucleation and on crystal growth. It was found that the hydrocolloids do not prevent KHT nucleation. Instead, these compounds delay or even arrest the outgrowth of the crystals to a macroscopic, visual size.

MaRIE first experiments summaries version: May 9, 2010

DOE Office of Scientific and Technical Information (OSTI.GOV)

Sarrao, John L

2010-01-01

A predictive understanding of microstructure-based heterogeneity and its consequences for materials damage & failure and phase transformation initiation is presently lacking. Most metallic materials used in applications are polycrystalline aggregates - individual single crystals separated by grain boundaries. Most of these materials are either metallic alloys or contain impurities. In either case, there is spatial variability in their chemical composition. These materials also contain dislocations which will be distributed in some way throughout the individual grains and increase in density with deformation and typically form dislocation sub-cell arrangements - producing spatial distribution in dislocation density. Many materials also produce twinmore » or slip band structures with deformation which produce further heterogeneity within individual crystals. The objective of this first experiment is to probe the physics of dynamic solid-solid phase transformation and damage at length scales approaching those at which they nucleate in order to gain a detailed understanding of this process and the influence real material microstructure has on these events. These experiments would simultaneously be simulated by the appropriate modeling tools to further develop these predictive tools and to assist in our interpretation of experimental results.« less

Pressure dependence of excited-state charge-carrier dynamics in organolead tribromide perovskites

NASA Astrophysics Data System (ADS)

Liu, X. C.; Han, J. H.; Zhao, H. F.; Yan, H. C.; Shi, Y.; Jin, M. X.; Liu, C. L.; Ding, D. J.

2018-05-01

Excited-state charge-carrier dynamics governs the performance of organometal trihalide perovskites (OTPs) and is strongly influenced by the crystal structure. Characterizing the excited-state charge-carrier dynamics in OTPs under high pressure is imperative for providing crucial insights into structure-property relations. Here, we conduct in situ high-pressure femtosecond transient absorption spectroscopy experiments to study the excited-state carrier dynamics of CH3NH3PbBr3 (MAPbBr3) under hydrostatic pressure. The results indicate that compression is an effective approach to modulate the carrier dynamics of MAPbBr3. Across each pressure-induced phase, carrier relaxation, phonon scattering, and Auger recombination present different pressure-dependent properties under compression. Responsiveness is attributed to the pressure-induced variation in the lattice structure, which also changes the electronic band structure. Specifically, simultaneous prolongation of carrier relaxation and Auger recombination is achieved in the ambient phase, which is very valuable for excess energy harvesting. Our discussion provides clues for optimizing the photovoltaic performance of OTPs.

Magneto-optic dynamics in a ferromagnetic nematic liquid crystal

NASA Astrophysics Data System (ADS)

Potisk, Tilen; Mertelj, Alenka; Sebastián, Nerea; Osterman, Natan; Lisjak, Darja; Brand, Helmut R.; Pleiner, Harald; Svenšek, Daniel

2018-01-01

We investigate dynamic magneto-optic effects in a ferromagnetic nematic liquid crystal experimentally and theoretically. Experimentally we measure the magnetization and the phase difference of the transmitted light when an external magnetic field is applied. As a model we study the coupled dynamics of the magnetization, M , and the director field, n , associated with the liquid crystalline orientational order. We demonstrate that the experimentally studied macroscopic dynamic behavior reveals the importance of a dynamic cross-coupling between M and n . The experimental data are used to extract the value of the dissipative cross-coupling coefficient. We also make concrete predictions about how reversible cross-coupling terms between the magnetization and the director could be detected experimentally by measurements of the transmitted light intensity as well as by analyzing the azimuthal angle of the magnetization and the director out of the plane spanned by the anchoring axis and the external magnetic field. We derive the eigenmodes of the coupled system and study their relaxation rates. We show that in the usual experimental setup used for measuring the relaxation rates of the splay-bend or twist-bend eigenmodes of a nematic liquid crystal one expects for a ferromagnetic nematic liquid crystal a mixture of at least two eigenmodes.

Computational Assessment of Potassium and Magnesium Ion Binding to a Buried Pocket in GTPase-Associating Center RNA

PubMed Central

2016-01-01

An experimentally well-studied model of RNA tertiary structures is a 58mer rRNA fragment, known as GTPase-associating center (GAC) RNA, in which a highly negative pocket walled by phosphate oxygen atoms is stabilized by a chelated cation. Although such deep pockets with more than one direct phosphate to ion chelation site normally include magnesium, as shown in one GAC crystal structure, another GAC crystal structure and solution experiments suggest potassium at this site. Both crystal structures also depict two magnesium ions directly bound to the phosphate groups comprising this controversial pocket. Here, we used classical molecular dynamics simulations as well as umbrella sampling to investigate the possibility of binding of potassium versus magnesium inside the pocket and to better characterize the chelation of one of the binding magnesium ions outside the pocket. The results support the preference of the pocket to accommodate potassium rather than magnesium and suggest that one of the closely binding magnesium ions can only bind at high magnesium concentrations, such as might be present during crystallization. This work illustrates the complementary utility of molecular modeling approaches with atomic-level detail in resolving discrepancies between conflicting experimental results. PMID:27983843

Computational Assessment of Potassium and Magnesium Ion Binding to a Buried Pocket in GTPase-Associating Center RNA.

PubMed

Hayatshahi, Hamed S; Roe, Daniel R; Galindo-Murillo, Rodrigo; Hall, Kathleen B; Cheatham, Thomas E

2017-01-26

An experimentally well-studied model of RNA tertiary structures is a 58mer rRNA fragment, known as GTPase-associating center (GAC) RNA, in which a highly negative pocket walled by phosphate oxygen atoms is stabilized by a chelated cation. Although such deep pockets with more than one direct phosphate to ion chelation site normally include magnesium, as shown in one GAC crystal structure, another GAC crystal structure and solution experiments suggest potassium at this site. Both crystal structures also depict two magnesium ions directly bound to the phosphate groups comprising this controversial pocket. Here, we used classical molecular dynamics simulations as well as umbrella sampling to investigate the possibility of binding of potassium versus magnesium inside the pocket and to better characterize the chelation of one of the binding magnesium ions outside the pocket. The results support the preference of the pocket to accommodate potassium rather than magnesium and suggest that one of the closely binding magnesium ions can only bind at high magnesium concentrations, such as might be present during crystallization. This work illustrates the complementary utility of molecular modeling approaches with atomic-level detail in resolving discrepancies between conflicting experimental results.

Carboxylic acids in crystallization of macromolecules: learning from successful crystallization experiments.

PubMed

Offermann, Lesa R; He, John Z; Mank, Nicholas J; Booth, William T; Chruszcz, Maksymilian

2014-03-01

The production of macromolecular crystals suitable for structural analysis is one of the most important and limiting steps in the structure determination process. Often, preliminary crystallization trials are performed using hundreds of empirically selected conditions. Carboxylic acids and/or their salts are one of the most popular components of these empirically derived crystallization conditions. Our findings indicate that almost 40 % of entries deposited to the Protein Data Bank (PDB) reporting crystallization conditions contain at least one carboxylic acid. In order to analyze the role of carboxylic acids in macromolecular crystallization, a large-scale analysis of the successful crystallization experiments reported to the PDB was performed. The PDB is currently the largest source of crystallization data, however it is not easily searchable. These complications are due to a combination of a free text format, which is used to capture information on the crystallization experiments, and the inconsistent naming of chemicals used in crystallization experiments. Despite these difficulties, our approach allows for the extraction of over 47,000 crystallization conditions from the PDB. Initially, the selected conditions were investigated to determine which carboxylic acids or their salts are most often present in crystallization solutions. From this group, selected sets of crystallization conditions were analyzed in detail, assessing parameters such as concentration, pH, and precipitant used. Our findings will lead to the design of new crystallization screens focused around carboxylic acids.

Molecular dynamic simulation of weakly magnetized complex plasmas

NASA Astrophysics Data System (ADS)

Funk, Dylan; Konopka, Uwe; Thomas, Edward

2017-10-01

A complex plasma consists of the usual plasma components (electrons, ions and neutrals), as well as a heavier component made of solid, micrometer-sized particles. The particles are in general highly charged as a result of the interaction with the other plasma components. The static and dynamic properties of a complex plasma such as its crystal structure or wave properties are influenced by many forces acting on the individual particles such as the dust particle interaction (a screened Coulomb interaction), neutral (Epstein) drag, the particle inertia and various plasma drag or thermophoretic forces. To study the behavior of complex plasmas we setup an experiment accompanying molecular dynamic simulation. We will present the approach taken in our simulation and give an overview of experimental situations that we want to cover with our simulation such as the particle charge under microgravity condition as performed on the PK-4 space experiment, or to study the detailed influences of high magnetic fields. This work was supported by the US Dept. of Energy (DE-SC0016330), NSF (PHY-1613087) and JPL/NASA (JPL-RSA 1571699).

Effect of orientation on deformation behavior of Fe nanowires: A molecular dynamics study

NASA Astrophysics Data System (ADS)

Sainath, G.; Srinivasan, V. S.; Choudhary, B. K.; Mathew, M. D.; Jayakumar, T.

2014-04-01

Molecular dynamics simulations have been carried out to study the effect of crystal orientation on tensile deformation behaviour of single crystal BCC Fe nanowires at 10 K. Two nanowires with an initial orientation of <100>/{100} and <110>/{111} have been chosen for this study. The simulation results show that the deformation mechanisms varied with crystal orientation. The nanowire with an initial orientation of <100>/{100} deforms predominantly by twinning mechanism, whereas the nanowire oriented in <110>/{111}, deforms by dislocation plasticity. In addition, the single crystal oriented in <110>/{111} shows higher strength and elastic modulus than <100>/{100} oriented nanowire.

Molecular Dynamic Simulation of Space and Earth-Grown Crystal Structures of Thermostable T1 Lipase Geobacillus zalihae Revealed a Better Structure.

PubMed

Ishak, Siti Nor Hasmah; Aris, Sayangku Nor Ariati Mohamad; Halim, Khairul Bariyyah Abd; Ali, Mohd Shukuri Mohamad; Leow, Thean Chor; Kamarudin, Nor Hafizah Ahmad; Masomian, Malihe; Rahman, Raja Noor Zaliha Raja Abd

2017-09-25

Less sedimentation and convection in a microgravity environment has become a well-suited condition for growing high quality protein crystals. Thermostable T1 lipase derived from bacterium Geobacillus zalihae has been crystallized using the counter diffusion method under space and earth conditions. Preliminary study using YASARA molecular modeling structure program for both structures showed differences in number of hydrogen bond, ionic interaction, and conformation. The space-grown crystal structure contains more hydrogen bonds as compared with the earth-grown crystal structure. A molecular dynamics simulation study was used to provide insight on the fluctuations and conformational changes of both T1 lipase structures. The analysis of root mean square deviation (RMSD), radius of gyration, and root mean square fluctuation (RMSF) showed that space-grown structure is more stable than the earth-grown structure. Space-structure also showed more hydrogen bonds and ion interactions compared to the earth-grown structure. Further analysis also revealed that the space-grown structure has long-lived interactions, hence it is considered as the more stable structure. This study provides the conformational dynamics of T1 lipase crystal structure grown in space and earth condition.

Phase sensitive molecular dynamics of self-assembly glycolipid thin films: A dielectric spectroscopy investigation

NASA Astrophysics Data System (ADS)

Velayutham, T. S.; Ng, B. K.; Gan, W. C.; Majid, W. H. Abd.; Hashim, R.; Zahid, N. I.; Chaiprapa, Jitrin

2014-08-01

Glycolipid, found commonly in membranes, is also a liquid crystal material which can self-assemble without the presence of a solvent. Here, the dielectric and conductivity properties of three synthetic glycolipid thin films in different thermotropic liquid crystal phases were investigated over a frequency and temperature range of (10-2-106 Hz) and (303-463 K), respectively. The observed relaxation processes distinguish between the different phases (smectic A, columnar/hexagonal, and bicontinuous cubic Q) and the glycolipid molecular structures. Large dielectric responses were observed in the columnar and bicontinuous cubic phases of the longer branched alkyl chain glycolipids. Glycolipids with the shortest branched alkyl chain experience the most restricted self-assembly dynamic process over the broad temperature range studied compared to the longer ones. A high frequency dielectric absorption (Process I) was observed in all samples. This is related to the dynamics of the hydrogen bond network from the sugar group. An additional low-frequency mechanism (Process II) with a large dielectric strength was observed due to the internal dynamics of the self-assembly organization. Phase sensitive domain heterogeneity in the bicontinuous cubic phase was related to the diffusion of charge carriers. The microscopic features of charge hopping were modelled using the random walk scheme, and two charge carrier hopping lengths were estimated for two glycolipid systems. For Process I, the hopping length is comparable to the hydrogen bond and is related to the dynamics of the hydrogen bond network. Additionally, that for Process II is comparable to the bilayer spacing, hence confirming that this low-frequency mechanism is associated with the internal dynamics within the phase.

Chiral Crystallization of Ethylenediamine Sulfate

ERIC Educational Resources Information Center

Koby, Lawrence; Ningappa, Jyothi B.; Dakesssian, Maria; Cuccia, Louis A.

2005-01-01

The optimal conditions for the crystallization of achiral ethylenediamine sulfate into large chiral crystals that are ideal for polarimetry studies and observation using Polaroid sheets are presented. This experiment is an ideal undergraduate experiment, which clearly demonstrates the chiral crystallization of an achiral molecule.

Process modelling for Space Station experiments

NASA Technical Reports Server (NTRS)

Alexander, J. Iwan D.; Rosenberger, Franz; Nadarajah, Arunan; Ouazzani, Jalil; Amiroudine, Sakir

1990-01-01

Examined here is the sensitivity of a variety of space experiments to residual accelerations. In all the cases discussed the sensitivity is related to the dynamic response of a fluid. In some cases the sensitivity can be defined by the magnitude of the response of the velocity field. This response may involve motion of the fluid associated with internal density gradients, or the motion of a free liquid surface. For fluids with internal density gradients, the type of acceleration to which the experiment is sensitive will depend on whether buoyancy driven convection must be small in comparison to other types of fluid motion, or fluid motion must be suppressed or eliminated. In the latter case, the experiments are sensitive to steady and low frequency accelerations. For experiments such as the directional solidification of melts with two or more components, determination of the velocity response alone is insufficient to assess the sensitivity. The effect of the velocity on the composition and temperature field must be considered, particularly in the vicinity of the melt-crystal interface. As far as the response to transient disturbances is concerned, the sensitivity is determined by both the magnitude and frequency of the acceleration and the characteristic momentum and solute diffusion times. The microgravity environment, a numerical analysis of low gravity tolerance of the Bridgman-Stockbarger technique, and modeling crystal growth by physical vapor transport in closed ampoules are discussed.

Preliminary investigations of protein crystal growth using the Space Shuttle

NASA Technical Reports Server (NTRS)

Delucas, L. J.; Suddath, F. L.; Snyder, R.; Naumann, R.; Broom, M. B.; Pusey, M.; Yost, V.; Herren, B .; Carter, D.

1986-01-01

Four preliminary Shuttle experiments are described which have been used to develop prototype hardware for a more advanced system that will evaluate effects of gravity on protein crystal growth. The first phase of these experiments has centered on the development of micromethods for protein crystal growth by vapor-diffusion techniques (using a space version of the hanging-drop method) and on dialysis using microdialysis cells. Results suggest that the elimination of density-driven sedimentation can effect crystal morphology. In the dialysis experiment, space-grown crystals of concanavalin B were three times longer and 1/3 the thickness of earth-grown crystals.

The plug-based nanovolume Microcapillary Protein Crystallization System (MPCS)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gerdts, Cory J.; Elliott, Mark; Lovell, Scott

2012-02-08

The Microcapillary Protein Crystallization System (MPCS) embodies a new semi-automated plug-based crystallization technology which enables nanolitre-volume screening of crystallization conditions in a plasticware format that allows crystals to be easily removed for traditional cryoprotection and X-ray diffraction data collection. Protein crystals grown in these plastic devices can be directly subjected to in situ X-ray diffraction studies. The MPCS integrates the formulation of crystallization cocktails with the preparation of the crystallization experiments. Within microfluidic Teflon tubing or the microfluidic circuitry of a plastic CrystalCard, {approx}10-20 nl volume droplets are generated, each representing a microbatch-style crystallization experiment with a different chemical composition.more » The entire protein sample is utilized in crystallization experiments. Sparse-matrix screening and chemical gradient screening can be combined in one comprehensive 'hybrid' crystallization trial. The technology lends itself well to optimization by high-granularity gradient screening using optimization reagents such as precipitation agents, ligands or cryoprotectants.« less

Crystal MD: The massively parallel molecular dynamics software for metal with BCC structure

NASA Astrophysics Data System (ADS)

Hu, Changjun; Bai, He; He, Xinfu; Zhang, Boyao; Nie, Ningming; Wang, Xianmeng; Ren, Yingwen

2017-02-01

Material irradiation effect is one of the most important keys to use nuclear power. However, the lack of high-throughput irradiation facility and knowledge of evolution process, lead to little understanding of the addressed issues. With the help of high-performance computing, we could make a further understanding of micro-level-material. In this paper, a new data structure is proposed for the massively parallel simulation of the evolution of metal materials under irradiation environment. Based on the proposed data structure, we developed the new molecular dynamics software named Crystal MD. The simulation with Crystal MD achieved over 90% parallel efficiency in test cases, and it takes more than 25% less memory on multi-core clusters than LAMMPS and IMD, which are two popular molecular dynamics simulation software. Using Crystal MD, a two trillion particles simulation has been performed on Tianhe-2 cluster.

Breakdown of Bose-Einstein distribution in photonic crystals.

PubMed

Lo, Ping-Yuan; Xiong, Heng-Na; Zhang, Wei-Min

2015-03-30

In the last two decades, considerable advances have been made in the investigation of nano-photonics in photonic crystals. Previous theoretical investigations of photon dynamics were carried out at zero temperature. Here, we investigate micro/nano cavity photonics in photonic crystals at finite temperature. Due to photonic-band-gap-induced localized long-lived photon dynamics, we discover that cavity photons in photonic crystals do not obey Bose-Einstein statistical distribution. Within the photonic band gap and in the vicinity of the band edge, cavity photons combine the long-lived non-Markovain dynamics with thermal fluctuations together to form photon states that memorize the initial cavity state information. As a result, Bose-Einstein distribution is completely broken down in these regimes, even if the thermal energy is larger or much larger than the cavity detuning energy. In this investigation, a crossover phenomenon from equilibrium to nonequilibrium steady states is also revealed.

Breakdown of Bose-Einstein Distribution in Photonic Crystals

PubMed Central

Lo, Ping-Yuan; Xiong, Heng-Na; Zhang, Wei-Min

2015-01-01

In the last two decades, considerable advances have been made in the investigation of nano-photonics in photonic crystals. Previous theoretical investigations of photon dynamics were carried out at zero temperature. Here, we investigate micro/nano cavity photonics in photonic crystals at finite temperature. Due to photonic-band-gap-induced localized long-lived photon dynamics, we discover that cavity photons in photonic crystals do not obey Bose-Einstein statistical distribution. Within the photonic band gap and in the vicinity of the band edge, cavity photons combine the long-lived non-Markovain dynamics with thermal fluctuations together to form photon states that memorize the initial cavity state information. As a result, Bose-Einstein distribution is completely broken down in these regimes, even if the thermal energy is larger or much larger than the cavity detuning energy. In this investigation, a crossover phenomenon from equilibrium to nonequilibrium steady states is also revealed. PMID:25822135

New Programs Utilizing Light Scattering and Flow Imaging Techniques for Macromolecular Crystal Growth and Fluid Dynamics Studies

NASA Technical Reports Server (NTRS)

2003-01-01

Dr. Phil Segre, a physicist by training, is a recent addition to the Biotech group, SD46, having joined NASA in August of 2000. Over the past two years he has been developing a laboratory for the study of macromolecular and protein crystal growth. The main apparatus for this work is a Dynamic Light Scattering apparatus, DLS, which is capable of making highly precise measurements of size distributions of both protein solutions and protein crystals. With Drs. Chernov and Thomas (USRA), he has begun a collaboration studying the affects of protein impurities on protein crystal growth and subsequent crystal quality. One of the hypotheses behind the differences between Earth and space grown protein crystals is that the absorption of harmful impurities is reduced in space due to the absence of convective flows. Using DLS measurements we are examining crystal growth with varying amounts of impurities and testing whether there is a strong physical basis behind this hypothesis. With Dr. Joe Ng of UAH he has been collaborating on a project to examine the folding/unfolding dynamics of large RNA complexes. A detailed understanding of this process is necessary for the handling of RNA in biotech applications, and the DLS instrument gives details and results beyond that of other instruments. With Prof. Jim McClymer of the University of Maine (summer faculty visitor to NASA in 2001, 2002), we have been studying the crystallization process in model colloidal suspensions whose behavior in some cases can mimic that of much smaller protein solutions. An understanding of the self-assembly of colloids is the first step in the process of engineering novel materials for photonic and light switching applications. Finally, he has begun an investigation into the physics of particle sedimentation. In addition to the DLS instrument he also has an instrument (called PIV) that can measure flow fields of fluids. The applications are to the dynamics of protein crystal motions both on earth and in low-gravity.

Dynamics of uniaxially oriented elastomers using dielectric spectroscopy

NASA Astrophysics Data System (ADS)

Lee, Hyungki; Fragiadakis, Daniel; Martin, Darren; Runt, James

2009-03-01

We summarize our initial dielectric spectroscopy investigation of the dynamics of oriented segmented polyurethanes and crosslinked polyisoprene elastomers. A specially designed uniaxial stretching rig is used to control the draw ratio, and the electric field is applied normal to the draw direction. For the segmented PUs, we observe a dramatic reduction in relaxation strength of the soft phase segmental process with increasing extension ratio, accompanied by a modest decrease in relaxation frequency. Crosslinking of the polyisoprene was accomplished with dicumyl peroxide and the dynamics of uncrosslinked and crosslinked versions are investigated in the undrawn state and at different extension ratios. Complimentary analysis of the crosslinked PI is conducted with wide angle X- ray diffraction to examine possible strain-induced crystallization, DSC, and swelling experiments. Quantitative analysis of relaxation strengths and shapes as a function of draw ratio will be discussed.

Revising the magnetic structure and dynamics of Yttrium Iron Garnet

NASA Astrophysics Data System (ADS)

Princep, Andrew; Boothroyd, Andrew; Ewings, Russell; Ward, Simon; Dubs, Carsten

Yttrium iron garnet (YIG) is the `miracle material' of microwave magnetics. Since its synthesis by Geller and Gilleo in 1957, it is widely acknowledged to have contributed more to the understanding of electronic spin-wave and magnon dynamics than any other substance. Its astonishingly narrow excitation linewidth allows magnon propagation to be observed over centimetre distances, making it both a superior model system for the experimental study of fundamental aspects of microwave magnetic dynamics and an ideal platform for the development of microwave magnetic technologies. Our experiments on a large, pristine single crystal at the ISIS facility using both diffraction and time-of-flight spectroscopy have provided new results on both the magnetic structure and the excitation spectrum, which revise nearly 60 years of scientific research and will be essential insights for the fledgling scientific field of Magnonics. EPSRC, UK.

Ultrafast photodimerization dynamics in α-cyano-4-hydroxycinnamic and sinapinic acid crystals

NASA Astrophysics Data System (ADS)

Hoyer, Theo; Tuszynski, Wilfried; Lienau, Christoph

2007-07-01

We report a sub-picosecond time-resolved fluorescence spectroscopic study of different cinnamic acid crystals, model systems for solid-state photodimerization reactions. For α-cyano-4-hydroxycinnamic acid (α-CHC), we identify the emission spectra of both monomers and dimers, allowing us to directly probe the photoinduced dynamics of both species. The dimerization occurs on a timescale of 10 ps and results in a long-lived dimer product, stable for hours. For sinapinic acid, we find an extremely fast, sub-picosecond dimerization reaction and a short-lived dimer. This first sub-picosecond time-resolved dimerization study in cinnamic acid crystals provides a new basis for relating their structural properties and microscopic reaction dynamics.

The Role of Solvent Reorganization Dynamics in Electron-Transfer Processes. Theory-Experiment Comparisons for Electrochemical and Homogeneous Electron Exchange Involving Metallocene Redox Couples

DTIC Science & Technology

1985-08-01

Kodak) by crystallization from acetone; it was recrystallized twice from ethanol and dried in a vacuum oven. Tetraethylamonium perchlorate (TEAP) (G...the electrooxidation of in(Cp’) 2 , which yielded significantly smaller reverse (cathodic) currents in the most strongly coordinating solvents (DMX...DM50) at slower scan rates (< 0.5 V sec-1). Nevertheless, satisfactory a.c. polarograms were obtained for each of these system=. 5 4 Temperature

In Situ X-ray Diffraction of Forsterite Under Shock Compression to 52 GPa: Time Resolved Observation of Changes in Crystal Structure and Phase

NASA Astrophysics Data System (ADS)

Akin, M. C.; Maddox, B.; Teruya, A.; Asimow, P. D.

2015-12-01

The Earth's mantle is composed primarily of ferromagnesian silicates, of which Forsterite (Fo) is the magnesium-rich end member of the dominant upper mantle phase, olivine. Fo is thought to undergo a chemical decomposition associated with a structural phase transition when dynamically loaded to 40-71 GPa, but previous inferences about such decomposition have been based only on pressure-density data with no direct phase identification. To obtain direct data on the phase evolution of shocked Fo, synthetic single crystal samples of Mg2SiO4 Fo were loaded to pressures of 52 GPa using a two stage light gas gun. X-ray diffraction (XRD) patterns were collected on the static and the loaded samples in situ using a single pulse Mo Kα anode to provide a 17 keV X-ray source. X-ray polycapillary optics were used to couple the source to the sample. Clear Laue spots were observed in the static images, while the dynamic images show the appearance of new spots at early times and powder-like rings at late times. The angles of the dynamically driven spots and rings overlap with each other and indicate the change in phase of forsterite under pressure through a process that begins with the formation of single crystals and ends with polycrystalline material. Efforts are underway to identify the high-pressure phases from among the library of dense magnesium silicates, and further experiments covering a larger pressure range will be completed shortly. This work performed under the auspices of the U.S. Department of Energy by Lawrence Livermore National Laboratory under Contract DE-AC52-07NA27344.

Structure and Dynamics with Ultrafast Electron Microscopes

NASA Astrophysics Data System (ADS)

Siwick, Bradley

In this talk I will describe how combining ultrafast lasers and electron microscopes in novel ways makes it possible to directly `watch' the time-evolving structure of condensed matter, both at the level of atomic-scale structural rearrangements in the unit cell and at the level of a material's nano- microstructure. First, I will briefly describe my group's efforts to develop ultrafast electron diffraction using radio- frequency compressed electron pulses in the 100keV range, a system that rivals the capabilities of xray free electron lasers for diffraction experiments. I will give several examples of the new kinds of information that can be gleaned from such experiments. In vanadium dioxide we have mapped the detailed reorganization of the unit cell during the much debated insulator-metal transition. In particular, we have been able to identify and separate lattice structural changes from valence charge density redistribution in the material on the ultrafast timescale. In doing so we uncovered a previously unreported optically accessible phase/state of vanadium dioxide that has monoclinic crystallography like the insulator, but electronic structure and properties that are more like the rutile metal. We have also combined these dynamic structural measurements with broadband ultrafast spectroscopy to make detailed connections between structure and properties for the photoinduced insulator to metal transition. Second, I will show how dynamic transmission electron microscopy (DTEM) can be used to make direct, real space images of nano-microstructural evolution during laser-induced crystallization of amorphous semiconductors at unprecedented spatio-temporal resolution. This is a remarkably complex process that involves several distinct modes of crystal growth and the development of intricate microstructural patterns on the nanosecond to ten microsecond timescales all of which can be imaged directly with DTEM.

Applications of Classical and Quantum Mechanical Channeling in Condensed Matter Physics

NASA Astrophysics Data System (ADS)

Haakenaasen, Randi

1995-01-01

The first part of this work involves ion channeling measurements on the high temperature superconductor rm YBa_{2}Cu_{3}O _{7-delta}(YBCO). The experiments were motivated by several previous reports of anomalous behavior in the displacements of the Cu and O atoms in the vicinity of the critical temperature rm(T _{c}) in several high temperature superconductors. Our measurements were complimentary to previous experiments in that we used thin film YBCO (as opposed to bulk single crystals) and focused on a small region around rm T_{c}. We mapped out the channeling parameters chi _{min} and Psi_ {1/2} in a 30 K region around rm T_{c} in 1-2 K steps in thin film YBCO(001) on MgO. Neither of our measurements showed any discontinuities in chi _{min} or Psi_ {1/2} near the superconducting phase transition, and we therefore have no reason to expect anything but a smooth increase in atomic vibrations in this region. We conclude that any anomalous behavior in atomic displacements deduced from previous channeling experiments is not essential to superconductivity. In the second part of the work positrons were used to study quantum mechanical channeling effects. We clearly observed and quantitatively accounted for quantum interference effects, including Bragg diffraction, in the forward transmission of channeled MeV positrons through a single crystal. Experimental scans across the (100), (110), and (111) planes in Si showed excellent agreement with theoretical dynamical diffraction calculations, giving us confidence that we can accurately predict the spatial and momentum distributions of channeled positrons. New experiments are envisioned in which the channeling effect is combined with 2 quantum annihilation in flight measurements to determine valence electron and magnetic spin distributions in a crystal. Since the channeling effect focuses the positrons to the interstices of the crystal, the annihilation rate will reflect the valence electron density. Furthermore, the annihilation rate is sensitive to electron spin polarization, opening up the possibility of making measurements on magnetic materials. Detailed estimates for the count rates of such experiments are presented, indicating the feasibility of developing positron channeling into a new tool in solid state physics.

Novel Gyroscopic Mounting for Crystal Oscillators to Increase Short and Medium Term Stability under Highly Dynamic Conditions

PubMed Central

Abedi, Maryam; Jin, Tian; Sun, Kewen

2015-01-01

In this paper, a gyroscopic mounting method for crystal oscillators to reduce the impact of dynamic loads on their output stability has been proposed. In order to prove the efficiency of this mounting approach, each dynamic load-induced instability has been analyzed in detail. A statistical study has been performed on the elevation angle of the g-sensitivity vector of Stress Compensated-cut (SC-cut) crystals. The analysis results show that the proposed gyroscopic mounting method gives good performance for host vehicle attitude changes. A phase noise improvement of 27 dB maximum and 5.7 dB on average can be achieved in the case of steady state loads, while under sinusoidal vibration conditions, the maximum and average phase noise improvement are as high as 24 dB and 7.5 dB respectively. With this gyroscopic mounting method, random vibration-induced phase noise instability is reduced 30 dB maximum and 8.7 dB on average. Good effects are apparent for crystal g-sensitivity vectors with low elevation angle φ and azimuthal angle β. under highly dynamic conditions, indicating the probability that crystal oscillator instability will be significantly reduced by using the proposed mounting approach. PMID:26091393

Study of silicon crystal surface formation based on molecular dynamics simulation results

NASA Astrophysics Data System (ADS)

Barinovs, G.; Sabanskis, A.; Muiznieks, A.

2014-04-01

The equilibrium shape of <110>-oriented single crystal silicon nanowire, 8 nm in cross-section, was found from molecular dynamics simulations using LAMMPS molecular dynamics package. The calculated shape agrees well to the shape predicted from experimental observations of nanocavities in silicon crystals. By parametrization of the shape and scaling to a known value of {111} surface energy, Wulff form for solid-vapor interface was obtained. The Wulff form for solid-liquid interface was constructed using the same model of the shape as for the solid-vapor interface. The parameters describing solid-liquid interface shape were found using values of surface energies in low-index directions known from published molecular dynamics simulations. Using an experimental value of the liquid-vapor interface energy for silicon and graphical solution of Herring's equation, we constructed angular diagram showing relative equilibrium orientation of solid-liquid, liquid-vapor and solid-vapor interfaces at the triple phase line. The diagram gives quantitative predictions about growth angles for different growth directions and formation of facets on the solid-liquid and solid-vapor interfaces. The diagram can be used to describe growth ridges appearing on the crystal surface grown from a melt. Qualitative comparison to the ridges of a Float zone silicon crystal cone is given.

Grazing-incidence X-ray diffraction from a crystal with subsurface defects

DOE Office of Scientific and Technical Information (OSTI.GOV)

Gaevskii, A. Yu., E-mail: transilv@mail.ru; Golentus, I. E.

2015-03-15

The diffraction of X rays incident on a crystal surface under grazing angles under conditions of total external reflection has been investigated. An approach is proposed in which exact solutions to the dynamic problem of grazing-incidence diffraction in an ideal crystal are used as initial functions to calculate the diffuse component of diffraction in a crystal with defects. The diffuse component of diffraction is calculated for a crystal with surface defects of a dilatation-center type. Exact formulas of the continuum theory which take into account the mirror-image forces are used for defect-induced atomic displacements. Scattering intensity maps near Bragg peaksmore » are constructed for different scan modes, and the conditions for detecting primarily the diffuse component are determined. The results of dynamic calculations of grazing-incidence diffraction in defect-containing crystals are compared with calculations in the kinematic approximation.« less

Structural properties and defects of GaN crystals grown at ultra-high pressures: A molecular dynamics simulation

NASA Astrophysics Data System (ADS)

Gao, Tinghong; Li, Yidan; Xie, Quan; Tian, Zean; Chen, Qian; Liang, Yongchao; Ren, Lei; Hu, Xuechen

2018-01-01

The growth of GaN crystals at different pressures was studied by molecular dynamics simulation employing the Stillinger-Weber potential, and their structural properties and defects were characterized using the radial distribution function, the Voronoi polyhedron index method, and a suitable visualization technology. Crystal structures formed at 0, 1, 5, 10, and 20 GPa featured an overwhelming number of <4 0 0 0> Voronoi polyhedra, whereas amorphous structures comprising numerous disordered polyhedra were produced at 50 GPa. During quenching, coherent twin boundaries were easily formed between zinc-blende and wurtzite crystal structures in GaN. Notably, point defects usually appeared at low pressure, whereas dislocations were observed at high pressure, since the simultaneous growth of two crystal grains with different crystal orientations and their boundary expansion was hindered in the latter case, resulting in the formation of a dislocation between these grains.

A molecular dynamics simulation of solvent effects on the crystal morphology of HMX.

PubMed

Duan, Xiaohui; Wei, Chunxue; Liu, Yonggang; Pei, Chonghua

2010-02-15

The solvent has a large effect on the crystal morphology of the organic explosive compound octahydro-1,3,5,7-tetranitro-1,3,5,7-tetrazocine (HMX, C(4)H(8)N(8)O(8)). The attachment energy calculations predict a growth morphology in vacuum dominated by (020), (011), (102 ), (111 ) and (100) crystal forms. Molecular dynamics simulations are performed for these crystal faces of HMX in contact with acetone solvent. A corrected attachment energy model, accounting for the surface chemistry and the associated topography (step structure) of the habit crystal plane, is applied to predict the morphological importance of a crystal surface in solvent. From the solvent-effected attachment energy calculations it follows that the (100) face becomes morphologically more important compared with that in vacuum, while the (020) and (102 ) are not visible at all. This agrees well with the observed experimental HMX morphology grown from the acetone solution.

Modeling of Particle Engulfment during the Growth of Crystalline Silicon for Solar Cells

NASA Astrophysics Data System (ADS)

Tao, Yutao

A major challenge for the growth of multi-crystalline silicon is the formation of carbide and nitride precipitates in the melt that are engulfed by the solidification front to form inclusions. These lower cell efficiency and can lead to wafer breakage and sawing defects. Minimizing the number of these engulfed particles will promote lower cost and higher quality silicon and will advance progress in commercial solar cell production. To better understand the physical mechanisms responsible for such inclusions during crystal growth, we have developed finite-element, moving-boundary analyses to assess particle dynamics during engulfment via solidification fronts. Two-dimensional, steady-state and dynamic models are developed using the Galerkin finite element method and elliptic mesh generation techniques in an arbitrary Eulerian-Lagrangian (ALE) implementation. This numerical approach allows for an accurate representation of forces and dynamics previously inaccessible by approaches using analytical approximations. We reinterpret the significance of premelting via the definition of an unambiguous critical velocity for engulfment from steady-state analysis and bifurcation theory. Parametric studies are then performed to uncover the dependence of critical growth velocity upon some important physical properties. We also explore the complicated transient behaviors due to oscillating crystal growth conditions as well as the nonlinear nature related with temperature gradients and solute effects in the system. When compared with results for the SiC-Si system measured during ParSiWal experiments conducted by our collaborators, our model predicts a more realistic scaling of critical velocity with particle size than that predicted by prior theories. However, the engulfment growth velocity observed in the subsequent experiment onboard the TEXUS sounding rocket mission turned out to be unexpectedly higher. To explain this model discrepancy, a macroscopic model is developed in order to account for the natural convection in the terrestrial experiments. We demonstrate that the convective flows are able to keep most small particles suspended in the melt, so that the observed critical velocities and their variance are enhanced in the experiments conducted on earth. According to simulation results, some solutions, which are applicable in photovoltaic industry, to the inclusion problem are also discussed and studied.

Real-time Mesoscale Visualization of Dynamic Damage and Reaction in Energetic Materials under Impact

NASA Astrophysics Data System (ADS)

Chen, Wayne; Harr, Michael; Kerschen, Nicholas; Maris, Jesus; Guo, Zherui; Parab, Niranjan; Sun, Tao; Fezzaa, Kamel; Son, Steven

Energetic materials may be subjected to impact and vibration loading. Under these dynamic loadings, local stress or strain concentrations may lead to the formation of hot spots and unintended reaction. To visualize the dynamic damage and reaction processes in polymer bonded energetic crystals under dynamic compressive loading, a high speed X-ray phase contrast imaging setup was synchronized with a Kolsky bar and a light gas gun. Controlled compressive loading was applied on PBX specimens with a single or multiple energetic crystal particles and impact-induced damage and reaction processes were captured using the high speed X-ray imaging setup. Impact velocities were systematically varied to explore the critical conditions for reaction. At lower loading rates, ultrasonic exercitations were also applied to progressively damage the crystals, eventually leading to reaction. AFOSR, ONR.

A generalized crystal-cutting method for modeling arbitrarily oriented crystals in 3D periodic simulation cells with applications to crystal-crystal interfaces

NASA Astrophysics Data System (ADS)

Kroonblawd, Matthew P.; Mathew, Nithin; Jiang, Shan; Sewell, Thomas D.

2016-10-01

A Generalized Crystal-Cutting Method (GCCM) is developed that automates construction of three-dimensionally periodic simulation cells containing arbitrarily oriented single crystals and thin films, two-dimensionally (2D) infinite crystal-crystal homophase and heterophase interfaces, and nanostructures with intrinsic N-fold interfaces. The GCCM is based on a simple mathematical formalism that facilitates easy definition of constraints on cut crystal geometries. The method preserves the translational symmetry of all Bravais lattices and thus can be applied to any crystal described by such a lattice including complicated, low-symmetry molecular crystals. Implementations are presented with carefully articulated combinations of loop searches and constraints that drastically reduce computational complexity compared to simple loop searches. Orthorhombic representations of monoclinic and triclinic crystals found using the GCCM overcome some limitations in standard distributions of popular molecular dynamics software packages. Stability of grain boundaries in β-HMX was investigated using molecular dynamics and molecular statics simulations with 2D infinite crystal-crystal homophase interfaces created using the GCCM. The order of stabilities for the four grain boundaries studied is predicted to correlate with the relative prominence of particular crystal faces in lab-grown β-HMX crystals. We demonstrate how nanostructures can be constructed through simple constraints applied in the GCCM framework. Example GCCM constructions are shown that are relevant to some current problems in materials science, including shock sensitivity of explosives, layered electronic devices, and pharmaceuticals.

Investigation on the growth and characterization of 4-aminobenzophenone single crystal by the vertical dynamic gradient freeze technique

NASA Astrophysics Data System (ADS)

Prabhakaran, SP.; Ramesh Babu, R.; Sukumar, M.; Bhagavannarayana, G.; Ramamurthi, K.

2014-03-01

Growth of bulk single crystal of 4-Aminobenzophenone (4-ABP) from the vertical dynamic gradient freeze (VDGF) setup designed with eight zone furnace was investigated. The experimental parameters for the growth of 4-ABP single crystal with respect to the design of VDGF setup are discussed. The eight zones were used to generate multiple temperature gradients over the furnace, and video imaging system helped to capture the real time growth and solid-liquid interface. 4-ABP single crystal with the size of 18 mm diameter and 40 mm length was grown from this investigation. Structural and optical quality of grown crystal was examined by high resolution X-ray diffraction and UV-visible spectral analysis, respectively and the blue emission was also confirmed from the photoluminescence spectrum. Microhardness number of the crystal was estimated at different loads using Vicker's microhardness tester. The size and quality of single crystal grown from the present investigation are compared with the vertical Bridgman grown 4-ABP.

Solution Growth and Characterization of Single Crystals on Earth and in Microgravity

NASA Technical Reports Server (NTRS)

Aggarwal, M. D.; Currie, J. R.; Penn, B. G.; Batra, A. K.; Lal, R. B.

2007-01-01

Crystal growth has been of interest to physicists and engineers for a long time because of their unique properties. Single crystals are utilized in such diverse applications as pharmaceuticals, computers, infrared detectors, frequency measurements, piezoelectric devices, a variety of high-technology devices, and sensors. Solution crystal growth is one of the important techniques to grow a variety of crystals when the material decomposes at the melting point and a suitable solvent is available to make a saturated solution at a desired temperature. In this Technical Memorandum (TM) an attempt is made to give the fundamentals of growing crystals from solution including improved designs of various crystallizers. Since the same solution crystal growth technique could not be used in microgravity, the authors proposed a new cooled-sting technique to grow crystals in space. The authors experience from conducting two Space Shuttle solution crystal growth experiments are also detailed in this TM and the complexity of solution growth experiments to grow crystals in space are also discussed. These happen to be some of the early experiments performed in space, and various lessons learned are described. A brief discussion of protein crystal growth that shares basic principles of the solution growth technique is given, along with some flight hardware information for growth in microgravity.

Growth and Characteristics of Bulk Single Crystals Grown from Solution on Earth and in Microgravity

NASA Technical Reports Server (NTRS)

Aggarwal, M. D.; Batra, A. K.; Lal, R. B.; Penn, Benjamin G.; Frazier, Donald O.

2011-01-01

The growth of crystals has been of interest to physicists and engineers for a long time because of their unique properties. Single crystals are utilized in such diverse applications as pharmaceuticals, computers, infrared detectors, frequency measurements, piezoelectric devices, a variety of high technology devices and sensors. Solution crystal growth is one of the important techniques to grow a variety of crystals when the material decomposes at the melting point and a suitable solvent is available to make a saturated solution at a desired temperature. In this chapter an attempt is made to give some fundamentals of growing crystals from solution including improved designs of various crystallizers. Since the same solution crystal growth technique could not be used in microgravity, authors had proposed a new cooled sting technique to grow crystals in space. Authors? experiences of conducting two space shuttle experiments relating to solution crystal growth are also detailed in this work. The complexity of these solution growth experiments to grow crystals in space are discussed. These happen to be some of the early experiments performed in space, and various lessons learned are described. A brief discussion of protein crystal growth that also shares basic principles of solution growth technique is given along with some flight hardware information for its growth in microgravity.

Follow up on the crystal growth experiments of the LDEF

NASA Technical Reports Server (NTRS)

Nielsen, K. F.; Lind, M. D.

1993-01-01

The results of the 4 solution growth experiments on the LDEF have been published elsewhere. Both the crystals of CaCO3, which were large and well shaped, and the much smaller TTF-TCNQ crystals showed unusual morphological behavior. The follow up on these experiments was begun in 1981, when ESA initiated a 'Concept Definition Study' on a large, 150 kg, Solution Growth Facility (SGF) to be included in the payload of EURECA-1, the European Retrievable Carrier. This carrier was a continuation of the European Spacelab and at that time planned for launch in 1987. The long delay of the LDEF retrieval and of subsequent missions brought about reflections both on the concept of crystal growth in space and on the choice of crystallization materials that had been made for the LDEF. Already before the LDEF retrieval, research on TTF-TCNQ had been stopped, and a planned growth experiment with TTF-TCNQ on the SGF/EURECA had been cancelled. The target of the SGF investigation is now more fundamental in nature. None of the crystals to be grown here are, like TTF-TCNQ, in particular demand by science or industry, and the crystals only serve the purpose of model crystals. The real purpose of the investigation is to study the growth behavior. One of the experiments, the Soret Coefficient Measurement experiment is not growing crystals at all, but has it as its sole purpose to obtain accurate information on thermal diffusion, a process of importance in crystal growth from solution.

Solid-state experiments at high pressure and strain rates

NASA Astrophysics Data System (ADS)

Kalantar, D. H.

1999-11-01

We are developing experiments on intense laser facilities to study shock compressed metal foils in the solid state. At high pressure, Rayleigh-Taylor induced perturbation growth can be reduced by the strength of the material. [1] We use this to characterize the strength of the metal foils accelerated at high pressure in the solid state. In our experiments, Al and Cu foils are compressed and accelerated with staged shocks using a temporally shaped x-ray drive that is generated in a Nova laser hohlraum target. [2] The peak pressures exceed 1 Mbar (100 GPa), and strain rates are very high, 10^7-10^9 s-1. The instability growth is observed by x-ray radiography. To probe the state of the material under compression and to demonstrate that it remains solid, we are using the dynamic Bragg diffraction technique. [3] This technique has been demonstrated on the Nova laser [4] using Si crystals shocked to 200-500 kbar. Additionally, we have observed diffraction from Cu crystals that are shocked to 100-200 kbar by direct laser irradiation on the Trident and OMEGA lasers. Compressions of up to a 10in the crystal lattice spacing have been observed. We will present the results of our work to develop these high pressure solid-state hydrodynamics experiments. 1. J. F. Barnes et al, J. Appl. Phys. 45, 727 (1974); A. I. Lebedev et al , Proc. 4th IWPCTM, 29 March-1 April, 1993, p. 81. 2. D. H. Kalantar et al., to appear in Int. J. of Impact Eng. (1999). 3. R. R. Whitlock and J. S. Wark, Phys. Rev. B 52, 8 (1995). 4. D. H. Kalantar et al, Rev. Sci. Instrum. 70, 629 (1999).

Ultrafast fluorescence upconversion technique and its applications to proteins.

PubMed

Chosrowjan, Haik; Taniguchi, Seiji; Tanaka, Fumio

2015-08-01

The basic principles and main characteristics of the ultrafast time-resolved fluorescence upconversion technique (conventional and space-resolved), including requirements for nonlinear crystals, mixing spectral bandwidth, acceptance angle, etc., are presented. Applications to flavoproteins [wild-type (WT) FMN-binding protein and its W32Y, W32A, E13R, E13K, E13Q and E13T mutants] and photoresponsive proteins [WT photoactive yellow protein and its R52Q mutant in solution and as single crystals] are demonstrated. For flavoproteins, investigations elucidating the effects of ionic charges on ultrafast electron transfer (ET) dynamics are summarized. It is shown that replacement of the ionic amino acid Glu13 and the resulting modification of the electrostatic charge distribution in the protein chromphore-binding pocket substantially alters the ultrafast fluorescence quenching dynamics and ET rate in FMN-binding protein. It is concluded that, together with donor-acceptor distances, electrostatic interactions between ionic photoproducts and other ionic groups in the proteins are important factors influencing the ET rates. In WT photoactive yellow protein and the R52Q mutant, ultrafast photoisomerization dynamics of the chromophore (deprotonated trans-p-coumaric acid) in liquid and crystal phases are investigated. It is shown that the primary dynamics in solution and single-crystal phases are quite similar; hence, the photocycle dynamics and structural differences observed at longer time scales arise mostly from the structural restraints imposed by the crystal lattice rigidity versus the flexibility in solution. © 2014 FEBS.

Analysis of holographic polymer-dispersed liquid crystals (HPDLCs) for tunable low frequency diffractive optical elements recording

NASA Astrophysics Data System (ADS)

Fernández, R.; Gallego, S.; Márquez, A.; Francés, J.; Martínez, F. J.; Pascual, I.; Beléndez, A.

2018-02-01

Holographic polymer dispersed liquid crystals (HPDLCs) are the result of the optimization of the photopolymer fabrication techniques. They are made by recording in a photopolymerization induced phase separation process (PIPS) in which the liquid crystal molecules diffuse to dark zones in the diffraction grating originated. Thanks to the addition of liquid crystal molecules to the composition, this material has a dynamic behavior by reorientation of the liquid crystal molecules applying an electrical field. In this sense, it is possible to use this material to make dynamic devices. In this work, we study the behavior of this material working in low frequencies with different spatial periods of blazed gratings, a sharp profile whose recording is possible thanks to the addition of a Holoeye LCoS-Pluto spatial light modulator with a resolution of 1920 × 1080 pixels (HD) and a pixel size of 8 × 8 μm2. This device allows us to have an accurate and dynamic control of the phase and amplitude of the recording beam.

Thermal and convection analyses of the dendrite remelting rocket experiment; Experiment 74-21 in the space processing rocket program

NASA Technical Reports Server (NTRS)

Grodzka, P. G.; Pond, J. E.; Spradley, J. W.; Johnson, M. H.

1976-01-01

The Dendrite Remelting Rocket Experiment was performed aboard a Black Brant VC Sounding Rocket during a period which gravity levels of approximately 0.00001 g prevailed. The experiment consisted of cooling an aqueous ammonium chloride solution in a manner such that crystallization of ammonium chloride crystals proceeded throughout a three minute period of zero-g. The crystallization process during flight was recorded on 35 mm panatomic-x film. A number of ground crystallizations were similarly recorded for comparison purposes. The convective and thermal conditions in aqueous and metallic liquid systems were assessed under conditions of the flight experiment to help establish the relevance of the rocket experiment to metals casting phenomena. The results indicate that aqueous or metallic convective velocities in the Dendrite Remelting Rocket Experiment cell are of insignificant magnitudes at the 0.0001 to 0.00001 g levels of the experiment. The crystallization phenomena observed in the Rocket Experiment, therefore, may be indicative of how metals will solidify in low-g.

Protein crystal growth results from the United States Microgravity Laboratory-1 mission

NASA Technical Reports Server (NTRS)

Delucas, Lawrence J.; Moore, K. M.; Vanderwoerd, M.; Bray, T. L.; Smith, C.; Carson, M.; Narayana, S. V. L.; Rosenblum, W. M.; Carter, D.; Clark, A. D, Jr.

1994-01-01

Protein crystal growth experiments have been performed by this laboratory on 18 Space Shuttle missions since April, 1985. In addition, a number of microgravity experiments also have been performed and reported by other investigators. These Space Shuttle missions have been used to grow crystals of a variety of proteins using vapor diffusion, liquid diffusion, and temperature-induced crystallization techniques. The United States Microgravity Laboratory - 1 mission (USML-1, June 25 - July 9, 1992) was a Spacelab mission dedicated to experiments involved in materials processing. New protein crystal growth hardware was developed to allow in orbit examination of initial crystal growth results, the knowledge from which was used on subsequent days to prepare new crystal growth experiments. In addition, new seeding hardware and techniques were tested as well as techniques that would prepare crystals for analysis by x-ray diffraction, a capability projected for the planned Space Station. Hardware that was specifically developed for the USML-1 mission will be discussed along with the experimental results from this mission.

Probing the limits of metal plasticity with molecular dynamics simulations

NASA Astrophysics Data System (ADS)

Zepeda-Ruiz, Luis A.; Stukowski, Alexander; Oppelstrup, Tomas; Bulatov, Vasily V.

2017-10-01

Ordinarily, the strength and plasticity properties of a metal are defined by dislocations--line defects in the crystal lattice whose motion results in material slippage along lattice planes. Dislocation dynamics models are usually used as mesoscale proxies for true atomistic dynamics, which are computationally expensive to perform routinely. However, atomistic simulations accurately capture every possible mechanism of material response, resolving every ``jiggle and wiggle'' of atomic motion, whereas dislocation dynamics models do not. Here we present fully dynamic atomistic simulations of bulk single-crystal plasticity in the body-centred-cubic metal tantalum. Our goal is to quantify the conditions under which the limits of dislocation-mediated plasticity are reached and to understand what happens to the metal beyond any such limit. In our simulations, the metal is compressed at ultrahigh strain rates along its [001] crystal axis under conditions of constant pressure, temperature and strain rate. To address the complexity of crystal plasticity processes on the length scales (85-340 nm) and timescales (1 ns-1μs) that we examine, we use recently developed methods of in situ computational microscopy to recast the enormous amount of transient trajectory data generated in our simulations into a form that can be analysed by a human. Our simulations predict that, on reaching certain limiting conditions of strain, dislocations alone can no longer relieve mechanical loads; instead, another mechanism, known as deformation twinning (the sudden re-orientation of the crystal lattice), takes over as the dominant mode of dynamic response. Below this limit, the metal assumes a strain-path-independent steady state of plastic flow in which the flow stress and the dislocation density remain constant as long as the conditions of straining thereafter remain unchanged. In this distinct state, tantalum flows like a viscous fluid while retaining its crystal lattice and remaining a strong and stiff metal.

Phase transitions of antibiotic clarithromycin forms I, IV and new form VII crystals.

PubMed

Ito, Masataka; Shiba, Rika; Watanabe, Miteki; Iwao, Yasunori; Itai, Shigeru; Noguchi, Shuji

2018-06-01

Metastable crystal form I of the antibiotic clarithromycin has a pharmaceutically valuable characteristic that its crystalline phase transition can be applied for its sustained release from tablets. The phase transition of form I was investigated in detail by single crystal and powder X-ray analyses, dynamic vapor sorption analysis and thermal analysis. The single crystal structure of form I revealed that form I was not an anhydrate crystal but contained a partially occupied water molecule in the channel-like void space. Dynamic vapor sorption (DVS) analysis demonstrated that form I crystals reversibly sorbed water molecules in two steps when the relative humidity (RH) increased and finally transited to hydrate form IV at 95% RH. DVS analysis also showed that when the RH decreased form IV crystals lost water molecules at 40% RH and transited to the newly identified anhydrate crystal form VII. Form VII reversibly transited to form IV at lower RH than form I, suggesting that form I is more suitable for manufacturing a sustained-release tablet of CAM utilizing the crystalline phase transition. Copyright © 2018 Elsevier B.V. All rights reserved.

A first test of the hypothesis of biogenic magnetite-based heterogeneous ice-crystal nucleation in cryopreservation.

PubMed

Kobayashi, Atsuko; Golash, Harry N; Kirschvink, Joseph L

2016-06-01

An outstanding biophysical puzzle is focused on the apparent ability of weak, extremely low-frequency oscillating magnetic fields to enhance cryopreservation of many biological tissues. A recent theory holds that these weak magnetic fields could be inhibiting ice-crystal nucleation on the nanocrystals of biological magnetite (Fe3O4, an inverse cubic spinel) that are present in many plant and animal tissues by causing them to oscillate. In this theory, magnetically-induced mechanical oscillations disrupt the ability of water molecules to nucleate on the surface of the magnetite nanocrystals. However, the ability of the magnetite crystal lattice to serve as a template for heterogeneous ice crystal nucleation is as yet unknown, particularly for particles in the 10-100 nm size range. Here we report that the addition of trace-amounts of finely-dispersed magnetite into ultrapure water samples reduces strongly the incidence of supercooling, as measured in experiments conducted using a controlled freezing apparatus with multiple thermocouples. SQUID magnetometry was used to quantify nanogram levels of magnetite in the water samples. We also report a relationship between the volume change of ice, and the degree of supercooling, that may indicate lower degassing during the crystallization of supercooled water. In addition to supporting the role of ice-crystal nucleation by biogenic magnetite in many tissues, magnetite nanocrystals could provide inexpensive, non-toxic, and non-pathogenic ice nucleating agents needed in a variety of industrial processes, as well as influencing the dynamics of ice crystal nucleation in many natural environments. Copyright © 2016 The Authors. Published by Elsevier Inc. All rights reserved.

Maximizing Macromolecule Crystal Size for Neutron Diffraction Experiments

NASA Technical Reports Server (NTRS)

Judge, R. A.; Kephart, R.; Leardi, R.; Myles, D. A.; Snell, E. H.; vanderWoerd, M.; Curreri, Peter A. (Technical Monitor)

2002-01-01

A challenge in neutron diffraction experiments is growing large (greater than 1 cu mm) macromolecule crystals. In taking up this challenge we have used statistical experiment design techniques to quickly identify crystallization conditions under which the largest crystals grow. These techniques provide the maximum information for minimal experimental effort, allowing optimal screening of crystallization variables in a simple experimental matrix, using the minimum amount of sample. Analysis of the results quickly tells the investigator what conditions are the most important for the crystallization. These can then be used to maximize the crystallization results in terms of reducing crystal numbers and providing large crystals of suitable habit. We have used these techniques to grow large crystals of Glucose isomerase. Glucose isomerase is an industrial enzyme used extensively in the food industry for the conversion of glucose to fructose. The aim of this study is the elucidation of the enzymatic mechanism at the molecular level. The accurate determination of hydrogen positions, which is critical for this, is a requirement that neutron diffraction is uniquely suited for. Preliminary neutron diffraction experiments with these crystals conducted at the Institute Laue-Langevin (Grenoble, France) reveal diffraction to beyond 2.5 angstrom. Macromolecular crystal growth is a process involving many parameters, and statistical experimental design is naturally suited to this field. These techniques are sample independent and provide an experimental strategy to maximize crystal volume and habit for neutron diffraction studies.

Ultrafast carrier dynamics in organic molecular crystals and conjugated polymers

NASA Astrophysics Data System (ADS)

Hegmann, Frank

2005-03-01

Organic semiconductors are being extensively studied by many research groups around the world for applications in electronic and photonic devices. For example, much work has focused on the development of organic thin film transistors based on thermally evaporated pentacene films, where the polycrystalline morphology typically results in a thermally-activated carrier mobility. On the other hand, more intrinsic bandlike transport, where the carrier mobility increases as the temperature decreases, has been observed in many organic single crystals. However, the nature of charge transport in organic molecular crystals is still not understood. Also, despite many advances in organic photonics, the nature of photocarrier generation in organic semiconductors is not completely understood and remains controversial even today. The generation of mobile charge carriers in photoexcited organic materials occurs over femtosecond to picosecond time scales, and so ultrafast pump-probe experiments are essential in order to improve our understanding of fundamental processes in these materials. Recently, time-resolved terahertz pulse spectroscopy has been used to directly probe transient photoconductivity in pentacene and functionalized pentacene thin films and single crystals [1,2], revealing photogeneration of mobile charge carriers over sub-picosecond time scales as well as bandlike carrier transport in both single crystal and thin film samples [1]. This talk will provide an overview of ultrafast carrier dynamics in organic semiconductors, and will emphasize how time-resolved terahertz pulse spectroscopy can be used to help understand the nature of photoexcitations and carrier transport in organic materials. (This work was supported by NSERC, CFI, CIPI, the Killam Trust, and ONR. Collaborators for this work are listed in Ref. 1.) [1] O. Ostroverkhova, D. G. Cooke, S. Shcherbyna, R. F. Egerton, F. A. Hegmann, R. R. Tykwinski, and J. E. Anthony, Phys. Rev. B., in press. [2] V. K. Thorsmølle, R. D. Averitt, X. Chi, D. J. Hilton, D. L. Smith, A. P. Ramirez, and A. J. Taylor, Appl. Phys. Lett. 84, 891 (2004).

Silicic magma differentiation in ascent conduits. Experimental constraints

NASA Astrophysics Data System (ADS)

Rodríguez, Carmen; Castro, Antonio

2017-02-01

Crystallization of water-bearing silicic magmas in a dynamic thermal boundary layer is reproduced experimentally by using the intrinsic thermal gradient of piston-cylinder assemblies. The standard AGV2 andesite under water-undersaturated conditions is set to crystallize in a dynamic thermal gradient of about 35 °C/mm in 10 mm length capsules. In the hotter area of the capsule, the temperature is initially set at 1200 °C and decreases by programmed cooling at two distinct rates of 0.6 and 9.6 °C/h. Experiments are conducted in horizontally arranged assemblies in a piston cylinder apparatus to avoid any effect of gravity settling and compaction of crystals in long duration runs. The results are conclusive about the effect of water-rich fluids that are expelled out the crystal-rich zone (mush), where water saturation is reached by second boiling in the interstitial liquid. Expelled fluids migrate to the magma ahead of the solidification front contributing to a progressive enrichment in the fluxed components SiO2, K2O and H2O. The composition of water-rich fluids is modelled by mass balance using the chemical composition of glasses (quenched melt). The results are the basis for a model of granite magma differentiation in thermally-zoned conduits with application of in-situ crystallization equations. The intriguing textural and compositional features of the typical autoliths, accompanying granodiorite-tonalite batholiths, can be explained following the results of this study, by critical phenomena leading to splitting of an initially homogeneous magma into two magma systems with sharp boundaries. Magma splitting in thermal boundary layers, formed at the margins of ascent conduits, may operate for several km distances during magma transport from deep sources at the lower crust or upper mantle. Accordingly, conduits may work as chromatographic columns contributing to increase the silica content of ascending magmas and, at the same time, leave behind residual mushes that eventually are dragged as enclaves or autoliths.

Probing the Pathways and Interactions Controlling Crystallization by Particle Attachment

NASA Astrophysics Data System (ADS)

De Yoreo, J. J.; Li, D.; Chun, J.; Schenter, G.; Mundy, C.; Rosso, K. M.

2016-12-01

Crystallization by particle attachment appears to be a widespread mechanism of mineralization. Yet many long-standing questions surrounding nucleation and assembly of precursor particles remain unanswered, due in part to a lack of tools to probe mineralization dynamics with adequate spatial and temporal resolution. Here we report results of liquid phase TEM studies of nucleation and particle assembly in a number of mineral systems. We interpret the results within a framework that considers the impact of both the complexity of free energy landscapes and kinetic factors associated with high supersaturation or slow dynamics. In the calcium carbonate system, the need for high supersturations to overcome the high barrier to nucleation of calcite leads to simultaneous occurrence of multiple pathways, including direct formation of all the common ploymorphs, as well as two-step pathways through which initial precursors, particularly ACC, undergo a direct transformation to a more stable phase. Introduction of highly charged polymers that bind calcium inhibits nucleation, but directs the pathway to a metastable amorphous phase that no longer transforms to more stable polymorphs. Experiments in the iron oxide and oxyhydroxide systems show that, when high supersaturations lead to nucleation of many nanoprticles, further growth occurs through a combination of particle aggregation events and Ostwald ripening. In some cases, aggregation occurs only through oriented attachment on lattice matched faces, leading to single crystals with complex topologies and internal twin boundaries, while in others aggregation results initially in poor co-alignment, but over time the particles undergo atomic rearrangements to achieve a single crystal structure. AFM-based measurements of forces between phyllosilicate surfaces reveal the importance of long-range dispersion interactions in driving alignment, as well as the impact of electrolyte concentration and temperature on the competition of those attractive forces with repulsive electrostatic interactions. Taken together, the results help to define an emerging framework for understanding crystallization by particle attachment.

Thermal annealing dynamics of carbon-coated LiFePO{sub 4} nanoparticles studied by in-situ analysis

DOE Office of Scientific and Technical Information (OSTI.GOV)

Krumeich, Frank, E-mail: krumeich@inorg.chem.ethz.ch; Waser, Oliver; Pratsinis, Sotiris E.

The thermal behavior of core-shell carbon-coated lithium iron phosphate (LiFePO{sub 4}-C) nanoparticles made by flame spray pyrolysis (FSP) during annealing was investigated by in-situ transmission electron microscopy (TEM), in-situ X-ray powder diffraction (XRD) as well as ex-situ diffuse reflectance infrared Fourier transform spectroscopy (DRIFTS). Crystallization of the initially glassy LiFePO{sub 4}-C nanoparticles starts at quite low temperatures (T=400 °C), forming single crystals inside the confinement of the carbon shell. Upon increasing the temperature to T≥700 °C, LiFePO{sub 4} starts to diffuse through the carbon shell resulting in cavities inside the mostly intact carbon shell. By increasing the temperature further tomore » T≥800 °C, the initial core-shell morphology converts into open carbon shells (flakes and cenospheres) and bulky LiFePO{sub 4} particles (diameter in the range 300–400 nm), in agreement with ex-situ experiments. - Graphical abstract: TEM images of a typical sample area recorded at room temperature and after heating in-situ heating reveal the growth of particles and the formation of empty carbon cages. - Highlights: • LiFePO{sub 4} coated by a carbon shell is produced by flame spray pyrolysis. • The amorphous LiFePO{sub 4} starts to crystallize at 400 °C as revealed by in-situ XRD. • Crystal growth was visualized by TEM heating experiments. • The formation of empty carbon cages starts at 700 °C.« less

Experimental Demonstration of Isomorphism.

ERIC Educational Resources Information Center

Kamenicek, J.; Melicharek, M.

2000-01-01

Describes some simple experiments related to the properties of crystals. Illustrates isomorphism using single crystals of alum. Presents experiments for determining how various mixture compositions affect the growth of salt crystals. (WRM)

Orientation dynamics in isotropic phases of model oligofluorenes: glass or liquid crystal.

PubMed

Somma, E; Chi, C; Loppinet, B; Grinshtein, J; Graf, R; Fytas, G; Spiess, H W; Wegner, G

2006-05-28

Orientation molecular dynamics were investigated in a series of "defect-free" oligofluorenes by depolarized dynamic light scattering and dynamic NMR spectroscopy. Typical liquid crystalline pretransitional dynamics were observed upon cooling the isotropic phase to the liquid crystalline phase with strong increase of the scattered intensity and slowing down of the characteristic time of the probed collective relaxation. This is well accounted for by the Landau-de Gennes theory, however, with a strong temperature dependence of the viscosity coefficient, reflecting the proximity of the glass transition. For the trimer the two transitions almost overlap and the molecular orientation coincide with the alpha-relaxation associated with the glass transition. The NMR measurements confirm that the time scale of the dynamics is completely governed by the glass process, yet the geometry of the motion is anisotropic, yielding order parameters ranging from 0.15 to 0.25 for the long axis in the liquid crystalline phase. The glass transition is therefore geometrically restricted with poorly ordered mesophase which is consistent with the weak transverse phonons in the light scattering experiment down to Tg+20 K.

Results of the TTF-TCNQ and the calcium carbonate crystallization on the Long Duration Exposure Facility

NASA Technical Reports Server (NTRS)

Nielsen, Kjeld Flemming; Lind, M. David

1992-01-01

Experiment A0139A on the Long Duration Exposure Facility (LDEF) carried four large containers into orbit five years with crystal growth solutions for lead sulfide, calcium carbonate, and TTF-TCNQ. Although temperature data was lost, the experimental program had been working since the valves in all containers had been opened. All four experiments produced crystals of varying quality. The calcium carbonate crystals had the best appearance. The TTF-TCNQ crystals were packed together near the valve openings of the container. When taken apart, the single crystals showed some unusual morphological properties. X ray investigations as well as conductivity measurements on long duration space grown TTF-TCNQ crystals will be presented. Comparisons will be made with our previous space solution growth experiments. The TTF-TCNQ crystals are no longer of the highest interest, so this activity has been terminated in favor of calcium carbonate and calcium phosphate crystallizations.

Dynamic X-ray diffraction sampling for protein crystal positioning

DOE Office of Scientific and Technical Information (OSTI.GOV)

Scarborough, Nicole M.; Godaliyadda, G. M. Dilshan P.; Ye, Dong Hye

A sparse supervised learning approach for dynamic sampling (SLADS) is described for dose reduction in diffraction-based protein crystal positioning. Crystal centering is typically a prerequisite for macromolecular diffraction at synchrotron facilities, with X-ray diffraction mapping growing in popularity as a mechanism for localization. In X-ray raster scanning, diffraction is used to identify the crystal positions based on the detection of Bragg-like peaks in the scattering patterns; however, this additional X-ray exposure may result in detectable damage to the crystal prior to data collection. Dynamic sampling, in which preceding measurements inform the next most information-rich location to probe for image reconstruction,more » significantly reduced the X-ray dose experienced by protein crystals during positioning by diffraction raster scanning. The SLADS algorithm implemented herein is designed for single-pixel measurements and can select a new location to measure. In each step of SLADS, the algorithm selects the pixel, which, when measured, maximizes the expected reduction in distortion given previous measurements. Ground-truth diffraction data were obtained for a 5 µm-diameter beam and SLADS reconstructed the image sampling 31% of the total volume and only 9% of the interior of the crystal greatly reducing the X-ray dosage on the crystal. Furthermore, by usingin situtwo-photon-excited fluorescence microscopy measurements as a surrogate for diffraction imaging with a 1 µm-diameter beam, the SLADS algorithm enabled image reconstruction from a 7% sampling of the total volume and 12% sampling of the interior of the crystal. When implemented into the beamline at Argonne National Laboratory, without ground-truth images, an acceptable reconstruction was obtained with 3% of the image sampled and approximately 5% of the crystal. The incorporation of SLADS into X-ray diffraction acquisitions has the potential to significantly minimize the impact of X-ray exposure on the crystal by limiting the dose and area exposed for image reconstruction and crystal positioning using data collection hardware present in most macromolecular crystallography end-stations.« less

Dynamic X-ray diffraction sampling for protein crystal positioning

DOE PAGES

Scarborough, Nicole M.; Godaliyadda, G. M. Dilshan P.; Ye, Dong Hye; ...

2017-01-01

A sparse supervised learning approach for dynamic sampling (SLADS) is described for dose reduction in diffraction-based protein crystal positioning. Crystal centering is typically a prerequisite for macromolecular diffraction at synchrotron facilities, with X-ray diffraction mapping growing in popularity as a mechanism for localization. In X-ray raster scanning, diffraction is used to identify the crystal positions based on the detection of Bragg-like peaks in the scattering patterns; however, this additional X-ray exposure may result in detectable damage to the crystal prior to data collection. Dynamic sampling, in which preceding measurements inform the next most information-rich location to probe for image reconstruction,more » significantly reduced the X-ray dose experienced by protein crystals during positioning by diffraction raster scanning. The SLADS algorithm implemented herein is designed for single-pixel measurements and can select a new location to measure. In each step of SLADS, the algorithm selects the pixel, which, when measured, maximizes the expected reduction in distortion given previous measurements. Ground-truth diffraction data were obtained for a 5 µm-diameter beam and SLADS reconstructed the image sampling 31% of the total volume and only 9% of the interior of the crystal greatly reducing the X-ray dosage on the crystal. Furthermore, by usingin situtwo-photon-excited fluorescence microscopy measurements as a surrogate for diffraction imaging with a 1 µm-diameter beam, the SLADS algorithm enabled image reconstruction from a 7% sampling of the total volume and 12% sampling of the interior of the crystal. When implemented into the beamline at Argonne National Laboratory, without ground-truth images, an acceptable reconstruction was obtained with 3% of the image sampled and approximately 5% of the crystal. The incorporation of SLADS into X-ray diffraction acquisitions has the potential to significantly minimize the impact of X-ray exposure on the crystal by limiting the dose and area exposed for image reconstruction and crystal positioning using data collection hardware present in most macromolecular crystallography end-stations.« less

Dynamic X-ray diffraction sampling for protein crystal positioning

PubMed Central

Scarborough, Nicole M.; Godaliyadda, G. M. Dilshan P.; Ye, Dong Hye; Kissick, David J.; Zhang, Shijie; Newman, Justin A.; Sheedlo, Michael J.; Chowdhury, Azhad U.; Fischetti, Robert F.; Das, Chittaranjan; Buzzard, Gregery T.; Bouman, Charles A.; Simpson, Garth J.

2017-01-01

A sparse supervised learning approach for dynamic sampling (SLADS) is described for dose reduction in diffraction-based protein crystal positioning. Crystal centering is typically a prerequisite for macromolecular diffraction at synchrotron facilities, with X-ray diffraction mapping growing in popularity as a mechanism for localization. In X-ray raster scanning, diffraction is used to identify the crystal positions based on the detection of Bragg-like peaks in the scattering patterns; however, this additional X-ray exposure may result in detectable damage to the crystal prior to data collection. Dynamic sampling, in which preceding measurements inform the next most information-rich location to probe for image reconstruction, significantly reduced the X-ray dose experienced by protein crystals during positioning by diffraction raster scanning. The SLADS algorithm implemented herein is designed for single-pixel measurements and can select a new location to measure. In each step of SLADS, the algorithm selects the pixel, which, when measured, maximizes the expected reduction in distortion given previous measurements. Ground-truth diffraction data were obtained for a 5 µm-diameter beam and SLADS reconstructed the image sampling 31% of the total volume and only 9% of the interior of the crystal greatly reducing the X-ray dosage on the crystal. Using in situ two-photon-excited fluorescence microscopy measurements as a surrogate for diffraction imaging with a 1 µm-diameter beam, the SLADS algorithm enabled image reconstruction from a 7% sampling of the total volume and 12% sampling of the interior of the crystal. When implemented into the beamline at Argonne National Laboratory, without ground-truth images, an acceptable reconstruction was obtained with 3% of the image sampled and approximately 5% of the crystal. The incorporation of SLADS into X-ray diffraction acquisitions has the potential to significantly minimize the impact of X-ray exposure on the crystal by limiting the dose and area exposed for image reconstruction and crystal positioning using data collection hardware present in most macromolecular crystallography end-stations. PMID:28009558

Dynamic X-ray diffraction sampling for protein crystal positioning.

PubMed

Scarborough, Nicole M; Godaliyadda, G M Dilshan P; Ye, Dong Hye; Kissick, David J; Zhang, Shijie; Newman, Justin A; Sheedlo, Michael J; Chowdhury, Azhad U; Fischetti, Robert F; Das, Chittaranjan; Buzzard, Gregery T; Bouman, Charles A; Simpson, Garth J

2017-01-01

A sparse supervised learning approach for dynamic sampling (SLADS) is described for dose reduction in diffraction-based protein crystal positioning. Crystal centering is typically a prerequisite for macromolecular diffraction at synchrotron facilities, with X-ray diffraction mapping growing in popularity as a mechanism for localization. In X-ray raster scanning, diffraction is used to identify the crystal positions based on the detection of Bragg-like peaks in the scattering patterns; however, this additional X-ray exposure may result in detectable damage to the crystal prior to data collection. Dynamic sampling, in which preceding measurements inform the next most information-rich location to probe for image reconstruction, significantly reduced the X-ray dose experienced by protein crystals during positioning by diffraction raster scanning. The SLADS algorithm implemented herein is designed for single-pixel measurements and can select a new location to measure. In each step of SLADS, the algorithm selects the pixel, which, when measured, maximizes the expected reduction in distortion given previous measurements. Ground-truth diffraction data were obtained for a 5 µm-diameter beam and SLADS reconstructed the image sampling 31% of the total volume and only 9% of the interior of the crystal greatly reducing the X-ray dosage on the crystal. Using in situ two-photon-excited fluorescence microscopy measurements as a surrogate for diffraction imaging with a 1 µm-diameter beam, the SLADS algorithm enabled image reconstruction from a 7% sampling of the total volume and 12% sampling of the interior of the crystal. When implemented into the beamline at Argonne National Laboratory, without ground-truth images, an acceptable reconstruction was obtained with 3% of the image sampled and approximately 5% of the crystal. The incorporation of SLADS into X-ray diffraction acquisitions has the potential to significantly minimize the impact of X-ray exposure on the crystal by limiting the dose and area exposed for image reconstruction and crystal positioning using data collection hardware present in most macromolecular crystallography end-stations.

Dependence of image flicker on dielectric anisotropy of liquid crystal in a fringe field switching liquid crystal cell

NASA Astrophysics Data System (ADS)

Oh, Seung-Won; Baek, Jong-Min; Kim, Jung-Wook; Yoon, Tae-Hoon

2016-09-01

Two types of image flicker, which are caused by the flexoelectric effect of liquid crystals (LCs), are observed when a fringe-field switching (FFS) LC cell is driven by a low frequency electric field. Static image flicker, observed because of the transmittance difference between neighboring frames, has been reported previously. On the other hand, research on dynamic image flicker has been minimal until now. Dynamic image flicker is noticeable because of the brief transmittance drop when the sign of the applied voltage is reversed. We investigated the dependence of the image flicker in an FFS LC cell on dielectric anisotropy of the LCs in terms of both the static and dynamic flicker. Experimental results show that small dielectric anisotropy of the LC can help suppress not only the static but also dynamic flicker for positive LCs. We found that both the static and dynamic flicker in negative LCs is less evident than in positive LCs.

Raman scattering and X-ray powder diffraction studies of hydrate layered perovskites: dirubidium aquapentafluoromanganate(III) and dipotassium aquapentafluoroferrate(III)

DOE Office of Scientific and Technical Information (OSTI.GOV)

Galicka, Karolina; Slodczyk, Aneta; Ratuszna, Alicja

2004-06-08

The structural and vibrational properties of above mentioned crystals were determined using X-ray powder diffraction and Raman scattering experiments. At room temperature hydrate layered perovskites: Rb{sub 2}MnF{sub 5}{center_dot}H{sub 2}O and K{sub 2}FeF{sub 5}{center_dot}H{sub 2}O exhibit orthorhombic--Cmcm (D{sub 2h}{sup 17}) and monoclinic--C2/c (C{sub 2h}{sup 6}) symmetry. Their structure is built up of MnF{sub 6} or FeF{sub 5}{center_dot}H{sub 2}O octahedra forming trans-linked zig-zag chains or hydrogen bonded zig-zag chains along the major crystallographic direction [0 0 1], respectively. To confirm crystal structures and to describe lattice dynamics of these compounds the vibrational normal modes (in {gamma} point of first Brillouin zone) weremore » calculated on the base of the group theory analysis and compared with the spectra obtained from Raman scattering experiments. A relatively good reliability was obtained for both X-ray powder diffraction and Raman scattering.« less

Large charged drop levitation against gravity

NASA Technical Reports Server (NTRS)

Rhim, Won-Kyu; Chung, Sang Kun; Hyson, Michael T.; Trinh, Eugene H.; Elleman, Daniel D.

1987-01-01

A hybrid electrostatic-acoustic levitator that can levitate and manipulate a large liquid drop in one gravity is presented. To the authors' knowledge, this is the first time such large drops (up to 4 mm in diameter in the case of water) have been levitated against 1-gravity. This makes possible, for the first time, many new experiments both in space and in ground-based laboratories, such as 1)supercooling and superheating, 2) containerless crystal growth from various salt solutions or melts, 3) drop dynamics of oscillating or rotating liquid drops, 4) drop evaporation and Rayleigh bursting, and 5) containerless material processing in space. The digital control system, liquid drop launch process, principles of electrode design, and design of a multipurpose room temperature levitation chamber are described. Preliminary results that demonstrate drop oscillation and rotation, and crystal growth from supersaturated salt solutions are presented.

Interplay of magnetism and superconductivity in EuFe2(As1-xPx)2 single crystals probed by muon spin rotation and 57Fe Mössbauer spectroscopy

NASA Astrophysics Data System (ADS)

Goltz, T.; Kamusella, S.; Jeevan, H. S.; Gegenwart, P.; Luetkens, H.; Materne, P.; Spehling, J.; Sarkar, R.; Klauss, H.-H.

2014-12-01

We present our results of a local probe study on EuFe2(As1-xPx)2 single crystals with x=0.13, 0.19 and 0.28 by means of muon spin rotation and 57Fe Mössbauer spectroscopy. We focus our discussion on the sample with x=0.19 viz. at the optimal substitution level, where bulk superconductivity (TSC = 28 K) sets in above static europium order (TEu = 20 K) but well below the onset of the iron antiferromagnetic (AFM) transition (~100 K). We find enhanced spin dynamics in the Fe sublattice closely above TSC and propose that these are related to enhanced Eu fluctuations due to the evident coupling of both sublattices observed in our experiments.

Operation condition for continuous anti-solvent crystallization of CBZ-SAC cocrystal considering deposition risk of undesired crystals

NASA Astrophysics Data System (ADS)

Nishimaru, Momoko; Nakasa, Miku; Kudo, Shoji; Takiyama, Hiroshi

2017-07-01

Crystallization operation of cocrystal production has deposition risk of undesired crystals. Simultaneously, continuous manufacturing processes are focused on. In this study, conditions for continuous cocrystallization considering risk reduction of undesired crystals deposition were investigated on the view point of thermodynamics and kinetics. The anti-solvent cocrystallization was carried out in four-component system of carbamazepine, saccharin, methanol and water. From the preliminary batch experiment, the relationships among undesired crystal deposition, solution composition decided by mixing ratio of solutions, and residence time for the crystals were considered, and then the conditions of continuous experiment were decided. Under these conditions, the continuous experiment was carried out. The XRD patterns of obtained crystals in the continuous experiment showed that desired cocrystals were obtained without undesired crystals. This experimental result was evaluated by using multi-component phase diagrams from the view point of the operation point's movement. From the evaluation, it was found that there is a certain operation condition which the operation point is fixed with time in the specific domain without the deposition risk of undesired single component crystals. It means the possibility of continuous production of cocrystals without deposition risk of undesired crystals was confirmed by using multi-component phase diagrams.

Crystallization-induced dynamic resolution of Fox chiral auxiliary and application to the diastereoselective electrophilic fluorination of amide enolates.

PubMed

Lubin, Hodney; Dupuis, Christophe; Pytkowicz, Julien; Brigaud, Thierry

2013-04-05

A highly efficient crystallization-induced dynamic resolution (CIDR) of trans-Fox (fluorinated oxazolidine) chiral auxiliary is reported. This chiral auxiliary was used for highly diastereoselective (>98% de) electrophilic fluorination of amide enolates. After removal of the chiral auxiliary, highly valuable enantiopure α-fluorocarboxylic acids and β-fluoroalcohols are obtained.

A dislocation-based crystal plasticity framework for dynamic ductile failure of single crystals

DOE PAGES

Nguyen, Thao; Luscher, D. J.; Wilkerson, J. W.

2017-08-02

We developed a framework for dislocation-based viscoplasticity and dynamic ductile failure to model high strain rate deformation and damage in single crystals. The rate-dependence of the crystal plasticity formulation is based on the physics of relativistic dislocation kinetics suited for extremely high strain rates. The damage evolution is based on the dynamics of void growth, which are governed by both micro-inertia as well as dislocation kinetics and dislocation substructure evolution. Furthermore, an averaging scheme is proposed in order to approximate the evolution of the dislocation substructure in both the macroscale as well as its spatial distribution at the microscale. Inmore » addition, a concept of a single equivalent dislocation density that effectively captures the collective influence of dislocation density on all active slip systems is proposed here. Together, these concepts and approximations enable the use of semi-analytic solutions for void growth dynamics developed in [J. Wilkerson and K. Ramesh. A dynamic void growth model governed by dislocation kinetics. J. Mech. Phys. Solids, 70:262–280, 2014.], which greatly reduce the computational overhead that would otherwise be required. The resulting homogenized framework has been implemented into a commercially available finite element package, and a validation study against a suite of direct numerical simulations was carried out.« less

Additive Manufacturing of Single-Crystal Superalloy CMSX-4 Through Scanning Laser Epitaxy: Computational Modeling, Experimental Process Development, and Process Parameter Optimization

NASA Astrophysics Data System (ADS)

Basak, Amrita; Acharya, Ranadip; Das, Suman

2016-08-01

This paper focuses on additive manufacturing (AM) of single-crystal (SX) nickel-based superalloy CMSX-4 through scanning laser epitaxy (SLE). SLE, a powder bed fusion-based AM process was explored for the purpose of producing crack-free, dense deposits of CMSX-4 on top of similar chemistry investment-cast substrates. Optical microscopy and scanning electron microscopy (SEM) investigations revealed the presence of dendritic microstructures that consisted of fine γ' precipitates within the γ matrix in the deposit region. Computational fluid dynamics (CFD)-based process modeling, statistical design of experiments (DoE), and microstructural characterization techniques were combined to produce metallurgically bonded single-crystal deposits of more than 500 μm height in a single pass along the entire length of the substrate. A customized quantitative metallography based image analysis technique was employed for automatic extraction of various deposit quality metrics from the digital cross-sectional micrographs. The processing parameters were varied, and optimal processing windows were identified to obtain good quality deposits. The results reported here represent one of the few successes obtained in producing single-crystal epitaxial deposits through a powder bed fusion-based metal AM process and thus demonstrate the potential of SLE to repair and manufacture single-crystal hot section components of gas turbine systems from nickel-based superalloy powders.

Spontaneous formation and dynamics of half-skyrmions in a chiral liquid-crystal film

NASA Astrophysics Data System (ADS)

Nych, Andriy; Fukuda, Jun-Ichi; Ognysta, Uliana; Žumer, Slobodan; Muševič, Igor

2017-12-01

Skyrmions are coreless vortex-like excitations emerging in diverse condensed-matter systems, and real-time observation of their dynamics is still challenging. Here we report the first direct optical observation of the spontaneous formation of half-skyrmions. In a thin film of a chiral liquid crystal, depending on experimental conditions including film thickness, they form a hexagonal lattice whose lattice constant is a few hundred nanometres, or appear as isolated entities with topological defects compensating their charge. These half-skyrmions exhibit intriguing dynamical behaviour driven by thermal fluctuations. Numerical calculations of real-space images successfully corroborate the experimental observations despite the challenge because of the characteristic scale of the structures close to the optical resolution limit. A thin film of a chiral liquid crystal thus offers an intriguing platform that facilitates a direct investigation of the dynamics of topological excitations such as half-skyrmions and their manipulation with optical techniques.

The role of mass transport in protein crystallization.

PubMed

García-Ruiz, Juan Manuel; Otálora, Fermín; García-Caballero, Alfonso

2016-02-01

Mass transport takes place within the mesoscopic to macroscopic scale range and plays a key role in crystal growth that may affect the result of the crystallization experiment. The influence of mass transport is different depending on the crystallization technique employed, essentially because each technique reaches supersaturation in its own unique way. In the case of batch experiments, there are some complex phenomena that take place at the interface between solutions upon mixing. These transport instabilities may drastically affect the reproducibility of crystallization experiments, and different outcomes may be obtained depending on whether or not the drop is homogenized. In diffusion experiments with aqueous solutions, evaporation leads to fascinating transport phenomena. When a drop starts to evaporate, there is an increase in concentration near the interface between the drop and the air until a nucleation event eventually takes place. Upon growth, the weight of the floating crystal overcomes the surface tension and the crystal falls to the bottom of the drop. The very growth of the crystal then triggers convective flow and inhomogeneities in supersaturation values in the drop owing to buoyancy of the lighter concentration-depleted solution surrounding the crystal. Finally, the counter-diffusion technique works if, and only if, diffusive mass transport is assured. The technique relies on the propagation of a supersaturation wave that moves across the elongated protein chamber and is the result of the coupling of reaction (crystallization) and diffusion. The goal of this review is to convince protein crystal growers that in spite of the small volume of the typical protein crystallization setup, transport plays a key role in the crystal quality, size and phase in both screening and optimization experiments.

Dislocation dynamics in hexagonal close-packed crystals

DOE PAGES

Aubry, S.; Rhee, M.; Hommes, G.; ...

2016-04-14

Extensions of the dislocation dynamics methodology necessary to enable accurate simulations of crystal plasticity in hexagonal close-packed (HCP) metals are presented. They concern the introduction of dislocation motion in HCP crystals through linear and non-linear mobility laws, as well as the treatment of composite dislocation physics. Formation, stability and dissociation of and other dislocations with large Burgers vectors defined as composite dislocations are examined and a new topological operation is proposed to enable their dissociation. Furthermore, the results of our simulations suggest that composite dislocations are omnipresent and may play important roles both in specific dislocation mechanisms and in bulkmore » crystal plasticity in HCP materials. While fully microscopic, our bulk DD simulations provide wealth of data that can be used to develop and parameterize constitutive models of crystal plasticity at the mesoscale.« less

Low-energy vibrational dynamics of cesium borate glasses.

PubMed

Crupi, C; D'Angelo, G; Vasi, C

2012-06-07

Low-temperature specific heat and inelastic light scattering experiments have been performed on a series of cesium borate glasses and on a cesium borate crystal. Raman measurements on the crystalline sample have revealed the existence of cesium rattling modes in the same frequency region where glasses exhibit the boson peak (BP). These localized modes are supposed to overlap with the BP in cesium borate glasses affecting its magnitude. Their influence on the low frequency vibrational dynamics in glassy samples has been considered, and their contribution to the specific heat has been estimated. Evidence for a relation between the changes of the BP induced by the increased amount of metallic oxide and the variations of the elastic medium has been provided.

Thermal History of CBb Chondrules and Cooling Rate Distributions of Ejecta Plumes

NASA Astrophysics Data System (ADS)

Hewins, R. H.; Condie, C.; Morris, M.; Richardson, M. L. A.; Ouellette, N.; Metcalf, M.

2018-03-01

It has been proposed that some meteorites, CB and CH chondrites, contain material formed as a result of a protoplanetary collision during accretion. Their melt droplets (chondrules) and FeNi metal are proposed to have formed by evaporation and condensation in the resulting impact plume. We observe that the skeletal olivine (SO) chondrules in CBb chondrites have a blebby texture and an enrichment in refractory elements not found in normal chondrules. Because the texture requires complete melting, their maximum liquidus temperature of 1928 K represents a minimum temperature for the putative plume. Dynamic crystallization experiments show that the SO texture can be created only by brief reheating episodes during crystallization, giving a partial dissolution of olivine. The ejecta plume formed in a smoothed particle hydrodynamics simulation served as the basis for 3D modeling with the adaptive mesh refinement code FLASH4.3. Tracer particles that move with the fluid cells are used to measure the in situ cooling rates. Their cooling rates are ∼10,000 K hr‑1 briefly at peak temperature and, in the densest regions of the plume, ∼100 K hr‑1 for 1400–1600 K. A small fraction of cells is seen to be heating at any one time, with heating spikes explained by the compression of parcels of gas in a heterogeneous patchy plume. These temperature fluctuations are comparable to those required in crystallization experiments. For the first time, we find an agreement between experiments and models that supports the plume model specifically for the formation of CBb chondrules.

The Biological Macromolecule Crystallization Database and NASA Protein Crystal Growth Archive

PubMed Central

Gilliland, Gary L.; Tung, Michael; Ladner, Jane

1996-01-01

The NIST/NASA/CARB Biological Macromolecule Crystallization Database (BMCD), NIST Standard Reference Database 21, contains crystal data and crystallization conditions for biological macromolecules. The database entries include data abstracted from published crystallographic reports. Each entry consists of information describing the biological macromolecule crystallized and crystal data and the crystallization conditions for each crystal form. The BMCD serves as the NASA Protein Crystal Growth Archive in that it contains protocols and results of crystallization experiments undertaken in microgravity (space). These database entries report the results, whether successful or not, from NASA-sponsored protein crystal growth experiments in microgravity and from microgravity crystallization studies sponsored by other international organizations. The BMCD was designed as a tool to assist x-ray crystallographers in the development of protocols to crystallize biological macromolecules, those that have previously been crystallized, and those that have not been crystallized. PMID:11542472

Molecular dynamics on diffusive time scales from the phase-field-crystal equation.

PubMed

Chan, Pak Yuen; Goldenfeld, Nigel; Dantzig, Jon

2009-03-01

We extend the phase-field-crystal model to accommodate exact atomic configurations and vacancies by requiring the order parameter to be non-negative. The resulting theory dictates the number of atoms and describes the motion of each of them. By solving the dynamical equation of the model, which is a partial differential equation, we are essentially performing molecular dynamics simulations on diffusive time scales. To illustrate this approach, we calculate the two-point correlation function of a fluid.

Polarization-dependent exciton dynamics in tetracene single crystals

DOE Office of Scientific and Technical Information (OSTI.GOV)

Zhang, Bo; Zhang, Chunfeng, E-mail: cfzhang@nju.edu.cn; Xu, Yanqing

2014-12-28

We conduct polarization-dependent ultrafast spectroscopy to study the dynamics of singlet fission (SF) in tetracene single crystals. The spectrotemporal species for singlet and triplet excitons in transient absorption spectra are found to be strongly dependent on probe polarization. By carefully analyzing the polarization dependence, the signals contributed by different transitions related to singlet excitons have been disentangled, which is further applied to construct the correlation between dynamics of singlet and triplet excitons. The anisotropy of exciton dynamics provides an alternative approach to tackle the long-standing challenge in understanding the mechanism of singlet fission in organic semiconductors.

Gelator-doped liquid-crystal phase grating with multistable and dynamic modes

NASA Astrophysics Data System (ADS)

Lin, Hui-Chi; Yang, Meng-Ru; Tsai, Sheng-Feng; Yan, Shih-Chiang

2014-01-01

We demonstrate a gelator-doped nematic liquid-crystal (LC) phase grating, which can be operated in both the multistable mode and the dynamic mode. Thermoreversible association and dissociation of the gelator molecules can vary and fix the multistable diffraction efficiencies of the gratings. A voltage (V) can also be applied to modulate dynamically the diffraction efficiencies of the grating, which behaves as a conventional LC grating. Experimental results show that the variations of the diffraction efficiencies in the multistable and dynamic modes are similar. The maximum diffraction efficiency is approximately 30% at V = 2 V.

Gelator-doped liquid-crystal phase grating with multistable and dynamic modes

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lin, Hui-Chi, E-mail: huichilin@nfu.edu.tw; Yang, Meng-Ru; Tsai, Sheng-Feng

2014-01-06

We demonstrate a gelator-doped nematic liquid-crystal (LC) phase grating, which can be operated in both the multistable mode and the dynamic mode. Thermoreversible association and dissociation of the gelator molecules can vary and fix the multistable diffraction efficiencies of the gratings. A voltage (V) can also be applied to modulate dynamically the diffraction efficiencies of the grating, which behaves as a conventional LC grating. Experimental results show that the variations of the diffraction efficiencies in the multistable and dynamic modes are similar. The maximum diffraction efficiency is approximately 30% at V = 2 V.

Dynamic integral imaging technology for 3D applications (Conference Presentation)

NASA Astrophysics Data System (ADS)

Huang, Yi-Pai; Javidi, Bahram; Martínez-Corral, Manuel; Shieh, Han-Ping D.; Jen, Tai-Hsiang; Hsieh, Po-Yuan; Hassanfiroozi, Amir

2017-05-01

Depth and resolution are always the trade-off in integral imaging technology. With the dynamic adjustable devices, the two factors of integral imaging can be fully compensated with time-multiplexed addressing. Those dynamic devices can be mechanical or electrical driven. In this presentation, we will mainly focused on discussing various Liquid Crystal devices which can change the focal length, scan and shift the image position, or switched in between 2D/3D mode. By using the Liquid Crystal devices, dynamic integral imaging have been successfully applied on 3D Display, capturing, and bio-imaging applications.

Strong-field and attosecond physics in solids

DOE PAGES

Ghimire, Shambhu; Ndabashimiye, Georges; DiChiara, Anthony D.; ...

2014-10-08

We review the status of strong-field and attosecond processes in bulk transparent solids near the Keldysh tunneling limit. For high enough fields and low-frequency excitations, the optical and electronic properties of dielectrics can be transiently and reversibly modified within the applied pulse. In Ghimire et al (2011 Phys. Rev. Lett. 107 167407) non-parabolic band effects were seen in photon-assisted tunneling experiments in ZnO crystals in a strong mid-infrared field. Using the same ZnO crystals, Ghimire et al (2011 Nat. Phys. 7 138–41) reported the first observation of non-pertubative high harmonics, extending well above the bandgap into the vacuum ultraviolet. Recent experiments by Schubert et al (2014 Nat. Photonics 8 119–23) showed a carrier envelope phase dependence in the harmonic spectrum in strong-field 30 THz driven GaSe crystals which is the most direct evidence yet of the role of sub-cycle electron dynamics in solid-state harmonic generation. The harmonic generation mechanism is different from the gas phase owing to the high density and periodicity of the crystal. For example, this results in a linear dependence of the high-energy cutoff with the applied field in contrast to the quadratic dependence in the gas phase. Sub-100 attosecond pulses could become possible if the harmonic spectrum can be extended into the extreme ultraviolet (XUV). Here we report harmonics generated in bulk MgO crystals, extending tomore » $$\\sim 26$$ eV when driven by ~35 fs, 800 nm pulses focused to a ~1 VÅ$$^{-1}$$ peak field. The fundamental strong-field and attosecond response also leads to Wannier–Stark localization and reversible semimetallization as seen in the sub-optical cycle behavior of XUV absorption and photocurrent experiments on fused silica by Schiffrin et al (2013 Nature 493 70–4) and Schultze et al (2013 Nature 493 75–8). These studies are advancing our understanding of fundamental strong-field and attosecond physics in solids with potential applications for compact coherent short-wavelength sources and ultra-high speed optoelectronics.« less

Control of ultrafast pulses in a hydrogen-filled hollow-core photonic-crystal fiber by Raman coherence

NASA Astrophysics Data System (ADS)

Belli, F.; Abdolvand, A.; Travers, J. C.; Russell, P. St. J.

2018-01-01

We present the results of an experimental and numerical investigation into temporally nonlocal coherent interactions between ultrashort pulses, mediated by Raman coherence, in a gas-filled kagome-style hollow-core photonic-crystal fiber. A pump pulse first sets up the Raman coherence, creating a refractive index spatiotemporal grating in the gas that travels at the group velocity of the pump pulse. Varying the arrival time of a second, probe, pulse allows a high degree of control over its evolution as it propagates along the fiber through the grating. Of particular interest are soliton-driven effects such as self-compression and dispersive wave (DW) emission. In the experiments reported, a DW is emitted at ˜300 nm and exhibits a wiggling effect, with its central frequency oscillating periodically with pump-probe delay. The results demonstrate that a strong Raman coherence, created in a broadband guiding gas-filled kagome photonic-crystal fiber, can be used to control the nonlinear dynamics of ultrashort probe pulses, even in difficult-to-access spectral regions such as the deep and vacuum ultraviolet.

X-ray free electron laser: opportunities for drug discovery.

PubMed

Cheng, Robert K Y; Abela, Rafael; Hennig, Michael

2017-11-08

Past decades have shown the impact of structural information derived from complexes of drug candidates with their protein targets to facilitate the discovery of safe and effective medicines. Despite recent developments in single particle cryo-electron microscopy, X-ray crystallography has been the main method to derive structural information. The unique properties of X-ray free electron laser (XFEL) with unmet peak brilliance and beam focus allow X-ray diffraction data recording and successful structure determination from smaller and weaker diffracting crystals shortening timelines in crystal optimization. To further capitalize on the XFEL advantage, innovations in crystal sample delivery for the X-ray experiment, data collection and processing methods are required. This development was a key contributor to serial crystallography allowing structure determination at room temperature yielding physiologically more relevant structures. Adding the time resolution provided by the femtosecond X-ray pulse will enable monitoring and capturing of dynamic processes of ligand binding and associated conformational changes with great impact to the design of candidate drug compounds. © 2017 The Author(s). Published by Portland Press Limited on behalf of the Biochemical Society.

Crystal structures of ryanodine receptor SPRY1 and tandem-repeat domains reveal a critical FKBP12 binding determinant

NASA Astrophysics Data System (ADS)

Yuchi, Zhiguang; Yuen, Siobhan M. Wong King; Lau, Kelvin; Underhill, Ainsley Q.; Cornea, Razvan L.; Fessenden, James D.; van Petegem, Filip

2015-08-01

Ryanodine receptors (RyRs) form calcium release channels located in the membranes of the sarcoplasmic and endoplasmic reticulum. RyRs play a major role in excitation-contraction coupling and other Ca2+-dependent signalling events, and consist of several globular domains that together form a large assembly. Here we describe the crystal structures of the SPRY1 and tandem-repeat domains at 1.2-1.5 Å resolution, which reveal several structural elements not detected in recent cryo-EM reconstructions of RyRs. The cryo-EM studies disagree on the position of SPRY domains, which had been proposed based on homology modelling. Computational docking of the crystal structures, combined with FRET studies, show that the SPRY1 domain is located next to FK506-binding protein (FKBP). Molecular dynamics flexible fitting and mutagenesis experiments suggest a hydrophobic cluster within SPRY1 that is crucial for FKBP binding. A RyR1 disease mutation, N760D, appears to directly impact FKBP binding through interfering with SPRY1 folding.

Comparative Analysis of Thaumatin Crystals Grown on Earth and in Microgravity. Experiment 23

NASA Technical Reports Server (NTRS)

Ng, Joseph D.; Lorber, Bernard; Giege, Richard; Koszelak, Stanley; Day, John; Greenwood, Aaron; McPherson, Alexander

1998-01-01

The protein thaumatin was studied as a model macromolecule for crystallization in microgravity environment experiments conducted on two U.S. Space Shuttle missions (second United States Microgravity Laboratory (USML-2) and Life and Microgravity Spacelab (LMS)). In this investigation we evaluated and compared the quality of space- and Earth-grown thaumatin crystals using x-ray diffraction analysis and characterized them according to crystal size, diffraction resolution limit, and mosaicity. Two different approaches for growing thaumatin crystals in the microgravity environment, dialysis and liquid-liquid diffusion, were employed as a joint experiment by our two investigative teams. Thaumatin crystals grown under a microgravity environment were generally larger in volume with fewer total crystals. They diffracted to significantly higher resolution and with improved diffraction properties as judged by relative Wilson plots. The mosaicity for space-grown crystals was significantly less than for those grown on Earth. Increasing concentrations of protein in the crystallization chambers under microgravity lead to larger crystals. The data presented here lend further support to the idea that protein crystals of improved quality can be obtained in a microgravity environment.

Crystal Growth Furnace - An overview of the system configuration and planned experiments on the First United States Microgravity Laboratory mission

NASA Technical Reports Server (NTRS)

Srinivas, R.; Schaefer, D. A.

1992-01-01

The Crystal Growth Furnace (CGF) system configuration for the First United States Microgravity Laboratory (USML-1) mission is reviewed, and the planned on-orbit experiments are briefly described. The CGF is configured to accommodate four scientific experiments involving crystal growth which are based on the classical Bridgman method and CVT method, including vapor transport crystal growth of mercury cadmium telluride; crystal growth of mercury zinc telluride by directional solidification; seeded Bridgman growth of zinc-doped cadmium telluride; and Bridgman growth of selenium-doped gallium arsenide.

Dynamic acousto-optic control of a strongly coupled photonic molecule

PubMed Central

Kapfinger, Stephan; Reichert, Thorsten; Lichtmannecker, Stefan; Müller, Kai; Finley, Jonathan J.; Wixforth, Achim; Kaniber, Michael; Krenner, Hubert J.

2015-01-01

Strongly confined photonic modes can couple to quantum emitters and mechanical excitations. To harness the full potential in quantum photonic circuits, interactions between different constituents have to be precisely and dynamically controlled. Here, a prototypical coupled element, a photonic molecule defined in a photonic crystal membrane, is controlled by a radio frequency surface acoustic wave. The sound wave is tailored to deliberately switch on and off the bond of the photonic molecule on sub-nanosecond timescales. In time-resolved experiments, the acousto-optically controllable coupling is directly observed as clear anticrossings between the two nanophotonic modes. The coupling strength is determined directly from the experimental data. Both the time dependence of the tuning and the inter-cavity coupling strength are found to be in excellent agreement with numerical calculations. The demonstrated mechanical technique can be directly applied for dynamic quantum gate operations in state-of-the-art-coupled nanophotonic, quantum cavity electrodynamic and optomechanical systems. PMID:26436203

Experimental evidence of quantum radiation reaction in aligned crystals.

PubMed

Wistisen, Tobias N; Di Piazza, Antonino; Knudsen, Helge V; Uggerhøj, Ulrik I

2018-02-23

Quantum radiation reaction is the influence of multiple photon emissions from a charged particle on the particle's dynamics, characterized by a significant energy-momentum loss per emission. Here we report experimental radiation emission spectra from ultrarelativistic positrons in silicon in a regime where quantum radiation reaction effects dominate the positron's dynamics. Our analysis shows that while the widely used quantum approach is overall the best model, it does not completely describe all the data in this regime. Thus, these experimental findings may prompt seeking more generally valid methods to describe quantum radiation reaction. This experiment is a fundamental test of quantum electrodynamics in a regime where the dynamics of charged particles is strongly influenced not only by the external electromagnetic fields but also by the radiation field generated by the charges themselves and where each photon emission may significantly reduce the energy of the charge.

High temperature phonon dispersion in graphene using classical molecular dynamics

DOE Office of Scientific and Technical Information (OSTI.GOV)

Anees, P., E-mail: anees@igcar.gov.in; Panigrahi, B. K.; Valsakumar, M. C., E-mail: anees@igcar.gov.in

2014-04-24

Phonon dispersion and phonon density of states of graphene are calculated using classical molecular dynamics simulations. In this method, the dynamical matrix is constructed based on linear response theory by computing the displacement of atoms during the simulations. The computed phonon dispersions show excellent agreement with experiments. The simulations are done in both NVT and NPT ensembles at 300 K and found that the LO/TO modes are getting hardened at the Γ point. The NPT ensemble simulations capture the anharmonicity of the crystal accurately and the hardening of LO/TO modes is more pronounced. We also found that at 300 Kmore » the C-C bond length reduces below the equilibrium value and the ZA bending mode frequency becomes imaginary close to Γ along K-Γ direction, which indicates instability of the flat 2D graphene sheets.« less

PF-AR NW14, a new time-resolved diffraction/scattering beamline

NASA Astrophysics Data System (ADS)

Nozawa, Shunsuke; Adachi, Shin-ichi; Tazaki, Ryoko; Takahashi, Jun-ichi; Itatani, Jiro; Daimon, Masahiro; Mori, Takeharu; Sawa, Hiroshi; Kawata, Hiroshi; Koshihara, Shin-ya

2005-01-01

NW14 is a new insertion device beamline at the Photon Factory Advanced Ring (PF-AR), which is a unique ring with full-time single-bunched operation, aiming for timeresolved x-ray diffraction/scattering and XAFS experiments. The primary scientific goal of this beamline is to observe the ultrafast dynamics of condensed matter systems such as organic and inorganic crystals, biological systems and liquids triggered by optical pulses. With the large photon fluxes derived from the undulator, it should become possible to take a snapshoot an atomic-scale image of the electron density distribution. By combining a series of images it is possible to produce a movie of the photo-induced dynamics with 50-ps resolution. The construction of the beamline is being funded by the ERATO Koshihara Non-equilibrium Dynamics Project of the Japan Science and Technology Agency (JST), and the beamline will be operational from autumn 2005.

Control of Orientation and Morphology of Crystals Grown Under Organic Templates

NASA Astrophysics Data System (ADS)

Stripe, Benjamin

Living creatures demonstrate an extraordinary ability to both grow and control the growth of inorganic crystals. These biominerals are found almost everywhere in nature from simple plants and plankton to our own teeth and bones. A great deal of research has been focused on how living creatures are able to achieve such control over the shape, size, orientation, and arrangement of these biominerals. Many studies have been done demonstrating the effects the presence of organic molecules can have on the morphology of nucleating inorganic crystals. These studies have led to the use of ordered arrays of biological molecules as templates to select the orientation of the crystals. Such experiments have had amazing success cataloging monolayers, orientations and morphologies of crystals grown beneath them. However, despite several decades of work, the exact mechanisms by which the orientation and morphology of crystals is selected by organic templates are still not known. The present study attempts to explain the complex interactions that take place at the template surface and decide the orientations and morphologies of the crystals that nucleate there. To do this, scanning electron microscopy (SEM), grazing incidence x-ray diffraction (GID), and x-ray reflectivity have been used to probe the templates and nucleating crystals in situ. The experiments described here seek to move beyond the well-studied two-component systems. In many of these two-component systems a single template and a single type of crystal are grown, and often many claims and comparisons are made about monolayer charge, crystal surface energies, stereochemical recognition, and lattice matches. However, almost all of the claims and comparisons are between systems that are different enough that assumptions about relative charge, strain, recognition, and lattice dynamics are either unfounded or poorly supported. To bridge this gap in the comparison of these different two-component systems the studies presented here are tunable three-component systems. These experiments allow for either continuously adjusting the template by means of two miscible monolayers or adjusting the growing crystals by incorporation of secondary ions. In either case, the idea is the same: we can more accurately compare two-component systems and isolate the controlling factor in the selection of orientation and morphology of the nucleating crystals. The results of these studies have shown that there is a complex interplay of charge, lattice parameters and kinetics. Despite this, we have been able to show that well-oriented growth of single non-dendritic crystals is limited to a fairly small range of surface charges and relative growth kinetics. Within this range, variations in the growing crystals can be seen based on changes in the average lattice parameters despite there being no evidence of direct epitaxy. Theories have evolved around the idea of stereochemical matching between the template and nucleating surface. These theories correlate the template molecular tilt to the orientation relative to the nucleation plane. However, these theories are not supported by the results presented in this manuscript. The data presented in this manuscript are suggestive of far more complex interfacial interactions involving an intermediary amorphous precursor, or possible networks of hydrated or hydrogen bonded ions than has been suggested in previous studies. Excitingly, it appears to be possible to control the selection of orientation using these multicomponent systems despite the complex interactions at the surface.

Impurity effects in crystal growth from solutions: Steady states, transients and step bunch motion

NASA Astrophysics Data System (ADS)

Ranganathan, Madhav; Weeks, John D.

2014-05-01

We analyze a recently formulated model in which adsorbed impurities impede the motion of steps in crystals grown from solutions, while moving steps can remove or deactivate adjacent impurities. In this model, the chemical potential change of an atom on incorporation/desorption to/from a step is calculated for different step configurations and used in the dynamical simulation of step motion. The crucial difference between solution growth and vapor growth is related to the dependence of the driving force for growth of the main component on the size of the terrace in front of the step. This model has features resembling experiments in solution growth, which yields a dead zone with essentially no growth at low supersaturation and the motion of large coherent step bunches at larger supersaturation. The transient behavior shows a regime wherein steps bunch together and move coherently as the bunch size increases. The behavior at large line tension is reminiscent of the kink-poisoning mechanism of impurities observed in calcite growth. Our model unifies different impurity models and gives a picture of nonequilibrium dynamics that includes both steady states and time dependent behavior and shows similarities with models of disordered systems and the pinning/depinning transition.

Towards ultrafast dynamics with split-pulse X-ray photon correlation spectroscopy at free electron laser sources

DOE PAGES

Roseker, W.; Hruszkewycz, S. O.; Lehmkuhler, F.; ...

2018-04-27

One of the important challenges in condensed matter science is to understand ultrafast, atomic-scale fluctuations that dictate dynamic processes in equilibrium and non-equilibrium materials. Here, we report an important step towards reaching that goal by using a state-of-the-art perfect crystal based split-and-delay system, capable of splitting individual X-ray pulses and introducing femtosecond to nanosecond time delays. We show the results of an ultrafast hard X-ray photon correlation spectroscopy experiment at LCLS where split X-ray pulses were used to measure the dynamics of gold nanoparticles suspended in hexane. We show how reliable speckle contrast values can be extracted even from verymore » low intensity free electron laser (FEL) speckle patterns by applying maximum likelihood fitting, thus demonstrating the potential of a split-and-delay approach for dynamics measurements at FEL sources. This will enable the characterization of equilibrium and, importantly also reversible non-equilibrium processes in atomically disordered materials.« less

Towards ultrafast dynamics with split-pulse X-ray photon correlation spectroscopy at free electron laser sources

DOE Office of Scientific and Technical Information (OSTI.GOV)

Roseker, W.; Hruszkewycz, S. O.; Lehmkuhler, F.

One of the important challenges in condensed matter science is to understand ultrafast, atomic-scale fluctuations that dictate dynamic processes in equilibrium and non-equilibrium materials. Here, we report an important step towards reaching that goal by using a state-of-the-art perfect crystal based split-and-delay system, capable of splitting individual X-ray pulses and introducing femtosecond to nanosecond time delays. We show the results of an ultrafast hard X-ray photon correlation spectroscopy experiment at LCLS where split X-ray pulses were used to measure the dynamics of gold nanoparticles suspended in hexane. We show how reliable speckle contrast values can be extracted even from verymore » low intensity free electron laser (FEL) speckle patterns by applying maximum likelihood fitting, thus demonstrating the potential of a split-and-delay approach for dynamics measurements at FEL sources. This will enable the characterization of equilibrium and, importantly also reversible non-equilibrium processes in atomically disordered materials.« less

Protein-crystal growth experiment (planned)

NASA Technical Reports Server (NTRS)

Fujita, S.; Asano, K.; Hashitani, T.; Kitakohji, T.; Nemoto, H.; Kitamura, S.

1988-01-01

To evaluate the effectiveness of a microgravity environment on protein crystal growth, a system was developed using 5 cubic feet Get Away Special payload canister. In the experiment, protein (myoglobin) will be simultaneously crystallized from an aqueous solution in 16 crystallization units using three types of crystallization methods, i.e., batch, vapor diffusion, and free interface diffusion. Each unit has two compartments: one for the protein solution and the other for the ammonium sulfate solution. Compartments are separated by thick acrylic or thin stainless steel plates. Crystallization will be started by sliding out the plates, then will be periodically recorded up to 120 hours by a still camera. The temperature will be passively controlled by a phase transition thermal storage component and recorded in IC memory throughout the experiment. Microgravity environment can then be evaluated for protein crystal growth by comparing crystallization in space with that on Earth.

Effect of chain topology on crystallization within nanoporous alumina

NASA Astrophysics Data System (ADS)

Yao, Yang; Suzuki, Yasuhito; Sakai, Takamasa; Seiwert, Jan; Frey, Holger; Steinhart, Martin; Butt, Hans-Juergen; Floudas, George

Polymer topology has inevitable influence on the structure, packing, and dynamic of chains. Herein, we investigate for the first time the impact of polymer architecture on crystallization under 2D confinement, the latter provided by nanoporous alumina (AAO). We employ two poly(ethylene oxide) (PEO) star polymers to study the effect of (i) end groups and (ii) molecular weight on polymer crystallization in the bulk and under confinement. Bulk end groups reduce the crystallization/melting temperatures and the corresponding equilibrium melting point. Under confinement, in the absence of catalyst, homogeneous nucleation prevails as with linear PEOs. The homogeneous nucleation temperatures for the star polymers agree with that of linear ones provided that the arm molecular weight is used instead. Long-range dynamics pertinent to star relaxation are affecting the homogeneous nucleation temperature. On the other hand, the segmental dynamics speed up on confinement. In addition to star PEO, we study the effect of another topology, i.e. hyperbranched PEO, on the nucleation mechanism.

Rate constants and mechanisms for the crystallization of Al nano-goethite under environmentally relevant conditions

NASA Astrophysics Data System (ADS)

Bazilevskaya, Ekaterina; Archibald, Douglas D.; Martínez, Carmen Enid

2012-07-01

Mobile inorganic and organic nanocolloidal particles originate-from and interact-with bulk solid phases in soil and sediment environments, and as such, they contribute to the dynamic properties of environmental systems. In particular, ferrihydrite and (nano)goethite are the most abundant of nanocolloidal Fe oxy(hydr)oxides in these environments. We therefore investigated the ferrihydrite to goethite phase transformation using experimental reaction conditions that mimicked environmental conditions where the formation of nanocolloidal Fe oxy(hydr)oxides may occur: slow titration of dilute solutions to pH 5 at 25 °C with and without 2 mol% Al. Subsequently, the rate constants from 54-d nano-goethite aging/crystallization experiments at 50 °C were determined using aliquots pulled for vibrational spectroscopy (including multivariate curve resolution, MCR, analyses of infrared spectra) and synchrotron-based X-ray diffraction (XRD). We also present a mechanistic model that accounts for the nano-goethite crystallization observed by the aforementioned techniques, and particle structural characteristics observed by dynamic light scattering (DLS) and transmission electron microscopy (TEM). In contrast to the common assumption that metastable ferrihydrite precipitates first, before it transforms to goethite, the presence of characteristic infrared bands in freshly synthesized nanoparticle suspensions indicate goethite can precipitate directly from solution under environmentally relevant conditions: low Fe concentration, ambient temperature, and pH maintained at 5. However, the presence of 2 mol% Al prevented direct goethite precipitation. Rate constants obtained by fitting the contributions from the MCR-derived goethite-like component to the OH-stretching region were (7.4 ± 1.1) × 10-7 s-1 for 0% Al and (4.2 ± 0.4) × 10-7 s-1 for 2 mol% Al suspensions. Rate constants derived from intensities of OH-bending infrared vibrations (795 and 895 cm-1) showed similar values, within error, for both 0 and 2 mol% Al nanoparticle suspensions. Thus, the presence of 2 mol% Al decreased the rate constants determined from analyses of infrared OH-stretching and OH-bending vibrations by 43-57%. We postulate that dissolution re-precipitation reactions are accelerated in aggregate microenvironments by locally increased supersaturation, yielding the dominant mechanism for transformation of ferrihydrite to goethite and goethite crystal growth when bulk ion concentrations are low. Although we did observe growth of a population of prismatic goethite single crystals by TEM, there was more substantial growth of a population of polycrystalline goethite needles that appeared to retain some defects from a preceding aggregation step that we detected with DLS. Since the presence of Al hinders the dissolution of ferrihydrite, it too reduces the rate of crystallization to goethite and its crystal growth. As exemplified in this nano-particle crystallization study, the combination of advanced spectral-curve-resolution algorithms and sensitive and quantitative infrared sampling techniques opens future opportunities for the quantification of mineral phase dynamics in nanocolloidal suspensions, which is important for many aspects of environmental studies.

Results of the TTF-TCNQ- and the calcium carbonate-crystallization on the Long Duration Exposure Facility

NASA Technical Reports Server (NTRS)

Nielsen, Kjeld Flemming; Lind, M. David

1991-01-01

Experiment AO139A on the Long Duration Exposure Facility (LDEF) carried four large containers into orbit for five years with crystal growth solutions for lead sulfide, calcium carbonate, and tetra thiafulvalene- tetra cyanoquino methane (TTF-TCNQ). The LDEF was in excellent condition after the long orbital stay, and although the temperature data was lost, the experiment program had been working since the valves in all containers were opened. All four experiments produced crystals; however, they were of varying quality. The calcium carbonate crystals had the best appearance. The TTF-TCNQ crystals were packed together near the valve openings of the container. When taken apart, the single crystals showed some unusual morphological properties. X-ray investigations as well as conductivity measurements on the long duration space grown TTF-TCNQ crystals are presented, and pictures of the calcium carbonate are shown. Comparisons are made with previous space solution growth experiments on the European Spacelab Mission and the Apollo-Soyuz Test Project.

Supersonic Localized Excitations Mediate Microscopic Dynamic Failure

NASA Astrophysics Data System (ADS)

Ghaffari, H. O.; Griffith, W. A.; Pec, M.

2017-12-01

A moving rupture front activates a fault patch by increasing stress above a threshold strength level. Subsequent failure yields fast slip which releases stored energy in the rock. A fraction of the released energy is radiated as seismic waves carrying information about the earthquake source. While this simplified model is widely accepted, the detailed evolution from the onset of dynamic failure to eventual re-equilibration is still poorly understood. To study dynamic failure of brittle solids we indented thin sheets of single mineral crystals and recorded the emitted ultrasound signals (high frequency analogues to seismic waves) using an array of 8 to 16 ultrasound probes. The simple geometry of the experiments allows us to unravel details of dynamic stress history of the laboratory earthquake sources. A universal pattern of failure is observed. First, stress increases over a short time period (1 - 2 µs), followed by rapid weakening (≈ 15 µs). Rapid weakening is followed by two distinct relaxation phases: a temporary quasi-steady state phase (10 µs) followed by a long-term relaxation phase (> 50 µs). We demonstrate that the dynamic stress history during failure is governed by formation and interaction of local non-dispersive excitations, or solitons. The formation and annihilation of solitons mediates the microscopic fast weakening phase, during which extreme acceleration and collision of solitons lead to non-Newtonian behavior and Lorentz contraction, i.e. shortening of solitons' characteristic length. Interestingly, a soliton can propagate as fast as 37 km/s, much faster than the p-wave velocity, implying that a fraction of the energy transmits through soliton excitations. The quasi-steady state phase delays the long-term ageing of the damaged crystal, implying a potentially weaker material. Our results open new horizons for understanding the complexity of earthquake sources, and, more generally, non-equilibrium relaxation of many body systems.

Water in Room Temperature Ionic Liquids

NASA Astrophysics Data System (ADS)

Fayer, Michael

2014-03-01

Room temperature ionic liquids (or RTILs, salts with a melting point below 25 °C) have become a subject of intense study over the last several decades. Currently, RTIL application research includes synthesis, batteries, solar cells, crystallization, drug delivery, and optics. RTILs are often composed of an inorganic anion paired with an asymmetric organic cation which contains one or more pendant alkyl chains. The asymmetry of the cation frustrates crystallization, causing the salt's melting point to drop significantly. In general, RTILs are very hygroscopic, and therefore, it is of interest to examine the influence of water on RTIL structure and dynamics. In addition, in contrast to normal aqueous salt solutions, which crystallize at low water concentration, in an RTIL it is possible to examine isolated water molecules interacting with ions but not with other water molecules. Here, optical heterodyne-detected optical Kerr effect (OHD-OKE) measurements of orientational relaxation on a series of 1-alkyl-3-methylimidazolium tetrafluoroborate RTILs as a function of chain length and water concentration are presented. The addition of water to the longer alkyl chain RTILs causes the emergence of a long time bi-exponential orientational anisotropy decay. Such decays have not been seen previously in OHD-OKE experiments on any type of liquid and are analyzed here using a wobbling-in-a-cone model. The orientational relaxation is not hydrodynamic, with the slowest relaxation component becoming slower as the viscosity decreases for the longest chain, highest water content samples. The dynamics of isolated D2O molecules in 1-butyl-3-methylimidazolium hexafluorophosphate (BmImPF6) were examined using two dimensional infrared (2D IR) vibrational echo spectroscopy. Spectral diffusion and incoherent and coherent transfer of excitation between the symmetric and antisymmetric modes are examined. The coherent transfer experiments are used to address the nature of inhomogeneous broadening by observing ~ 100 fs time scale oscillations in the shape of the 2D IR spectra.

Insights on chaotic dynamics: mixing experiments between natural silicate melts from Vulcano island (Aeolian Islands, Italy)

NASA Astrophysics Data System (ADS)

Rossi, Stefano; Morgavi, Daniele; Vetere, Francesco; Petrelli, Maurizio; Perugini, Diego

2017-04-01

keywords: Magma mixing, chaotic dynamics, time series experiments Magma mixing is a petrologic phenomenon which is recognized as potential trigger of highly explosive eruptions and its evidence is commonly observable in natural rocks. Here we tried to replicate the dynamic conditions of mixing performing a set of chaotic mixing experiments between shoshonitic and rhyolitic magmas from Vulcano island. Vulcano is the southernmost island of the Aeolian Archipelago (Aeolian Islands, Italy); it is completely built by volcanic rocks with variable degree of evolution ranging from basalt to rhyolite (e.g. Keller 1980; Ellam et al. 1988; De Astis 1995; De Astis et al. 2013) and its magmatic activity dates back to about 120 ky. Last eruption occurred in 1888-1890. The chaotic mixing experiments were performed by using the new ChaOtic Magma Mixing Apparatus (COMMA), held at the Department of Physics and Geology, University of Perugia. This new experimental device allows to track the evolution of the mixing process and the associated modulation of chemical composition between different magmas. Experiments were performed at 1200°C and atmospheric pressure with a viscosity ratio higher than three orders of magnitude. The experimental protocol was chosen to ensure the occurrence of chaotic dynamics in the system and the run duration was progressively increased (e.g. 10.5 h, 21 h, 42 h). The products of each experiment are crystal-free glasses in which the variation of major elements was investigated along different profiles using electron microprobe (EMPA) at Institute für Mineralogie, Leibniz Universität of Hannover (Germany). The efficiency of the mixing process is estimated by calculating the decrease of concentration variance in time and it is shown that the variance of major elements exponentially decays. Our results confirm and quantify how different chemical elements homogenize in the melt at differing rates. It is also observable that the mixing structures generated during the mixing experiments are topologically identical to those observed in natural mixed volcanic rocks.

Crystal water dynamics of guanosine dihydrate: analysis of atomic displacement parameters, time profile of hydrogen-bonding probability, and translocation of water by MD simulation.

PubMed

Yoneda, Shigetaka; Sugawara, Yoko; Urabe, Hisako

2005-01-27

The dynamics of crystal water molecules of guanosine dihydrate are investigated in detail by molecular dynamics (MD) simulation. A 2 ns simulation is performed using a periodic boundary box composed of 4 x 5 x 8 crystallographic unit cells and using the particle-mesh Ewald method for calculation of electrostatic energy. The simulated average atomic positions and atomic displacement parameters are remarkably coincident with the experimental values determined by X-ray analysis, confirming the high accuracy of this simulation. The dynamics of crystal water are analyzed in terms of atomic displacement parameters, orientation vectors, order parameters, self-correlation functions of the orientation vectors, time profiles of hydrogen-bonding probability, and translocations. The simulation clarifies that the average structure is composed of various stable and transient structures of the molecules. The simulated guanosine crystal forms a layered structure, with four water sites per asymmetric unit, classified as either interlayer water or intralayer water. From a detailed analysis of the translocations of water molecules in the simulation, columns of intralayer water molecules along the c axis appear to represent a pathway for hydration and dehydration by a kind of molecular valve mechanism.

A dislocation-based crystal plasticity framework for dynamic ductile failure of single crystals

NASA Astrophysics Data System (ADS)

Nguyen, Thao; Luscher, D. J.; Wilkerson, J. W.

2017-11-01

A framework for dislocation-based viscoplasticity and dynamic ductile failure has been developed to model high strain rate deformation and damage in single crystals. The rate-dependence of the crystal plasticity formulation is based on the physics of relativistic dislocation kinetics suited for extremely high strain rates. The damage evolution is based on the dynamics of void growth, which are governed by both micro-inertia as well as dislocation kinetics and dislocation substructure evolution. An averaging scheme is proposed in order to approximate the evolution of the dislocation substructure in both the macroscale as well as its spatial distribution at the microscale. Additionally, a concept of a single equivalent dislocation density that effectively captures the collective influence of dislocation density on all active slip systems is proposed here. Together, these concepts and approximations enable the use of semi-analytic solutions for void growth dynamics developed in (Wilkerson and Ramesh, 2014), which greatly reduce the computational overhead that would otherwise be required. The resulting homogenized framework has been implemented into a commercially available finite element package, and a validation study against a suite of direct numerical simulations was carried out.

Analysis of the coupled electron-ripplon oscillations resonance spectra in the Wigner solid at different temperatures and modeling of the excitation process

NASA Astrophysics Data System (ADS)

Syvokon, V. E.; Sharapova, I. V.

2018-05-01

The spectrum of coupled electron-ripplon oscillations in a Wigner crystal on the surface of superfluid helium at various temperatures and excitation voltages, leading to spectrum distortion, was studied experimentally. It was shown that at all temperatures, increasing excitation voltage leads to the appearance of non-axisymmetric vibrational modes, which indicates distortions of the crystal lattice. The possibility of excitation of the non-axisymmetric modes in a cell was demonstrated by modeling electronic crystal oscillations using the molecular dynamics method. At several fixed frequencies, the amplitudes of the response of the electronic crystal to external excitation were measured as a function of the magnitude of excitation voltage, and jumps were detected at certain critical voltages. Using the Lindemann criterion, a correlation was found between the critical stress and stability limit of the crystal lattice. It was concluded that when the critical voltage is reached, dynamic melting of the electronic crystal occurs.

Growth of micro-crystals in solution by in-situ heating via continuous wave infrared laser light and an absorber

NASA Astrophysics Data System (ADS)

Pathak, Shashank; Dharmadhikari, Jayashree A.; Thamizhavel, A.; Mathur, Deepak; Dharmadhikari, Aditya K.

2016-01-01

We report on growth of micro-crystals such as sodium chloride (NaCl), copper sulphate (CuSO4), potassium di-hydrogen phosphate (KDP) and glycine (NH2CH2COOH) in solution by in-situ heating using continuous wave Nd:YVO4 laser light. Crystals are grown by adding single walled carbon nanotubes (SWNT). The SWNTs absorb 1064 nm light and act as an in-situ heat source that vaporizes the solvent producing microcrystals. The temporal dynamics of micro-crystal growth is investigated by varying experimental parameters such as SWNT bundle size and incident laser power. We also report crystal growth without SWNT in an absorbing medium: copper sulphate in water. Even though the growth dynamics with SWNT and copper sulphate are significantly different, our results indicate that bubble formation is necessary for nucleation. Our simple method may open up new vistas for rapid growth of seed crystals especially for examining the crystallizability of inorganic and organic materials.

Dynamic global model of oxide Czochralski process with weighing control

NASA Astrophysics Data System (ADS)

Mamedov, V. M.; Vasiliev, M. G.; Yuferev, V. S.

2011-03-01

A dynamic model of oxide Czochralski growth with weighing control has been developed for the first time. A time-dependent approach is used for the calculation of temperature fields in different parts of a crystallization set-up and convection patterns in a melt, while internal radiation in crystal is considered in a quasi-steady approximation. A special algorithm is developed for the calculation of displacement of a triple point and simulation of a crystal surface formation. To calculate variations in the heat generation, a model of weighing control with a commonly used PID regulator is applied. As an example, simulation of the growth process of gallium-gadolinium garnet (GGG) crystals starting from the stage of seeding is performed.

Light-induced dynamic structural color by intracellular 3D photonic crystals in brown algae.

PubMed

Lopez-Garcia, Martin; Masters, Nathan; O'Brien, Heath E; Lennon, Joseph; Atkinson, George; Cryan, Martin J; Oulton, Ruth; Whitney, Heather M

2018-04-01

Natural photonic crystals are responsible for strong reflectance at selective wavelengths in different natural systems. We demonstrate that intracellular opal-like photonic crystals formed from lipids within photosynthetic cells produce vivid structural color in the alga Cystoseira tamariscifolia . The reflectance of the opaline vesicles is dynamically responsive to environmental illumination. The structural color is present in low light-adapted samples, whereas higher light levels produce a slow disappearance of the structural color such that it eventually vanishes completely. Once returned to low-light conditions, the color re-emerges. Our results suggest that these complex intracellular natural photonic crystals are responsive to environmental conditions, changing their packing structure reversibly, and have the potential to manipulate light for roles beyond visual signaling.

Scan-rate and vacuum pressure dependence of the nucleation and growth dynamics in a spin-crossover single crystal: the role of latent heat.

PubMed

Ridier, Karl; Rat, Sylvain; Salmon, Lionel; Nicolazzi, William; Molnár, Gábor; Bousseksou, Azzedine

2018-04-04

Using optical microscopy we studied the vacuum pressure dependence (0.1-1000 mbar) of the nucleation and growth dynamics of the thermally induced first-order spin transition in a single crystal of the spin-crossover compound [Fe(HB(tz)3)2] (tz = 1,2,4-triazol-1-yl). A crossover between a quasi-static hysteresis regime and a temperature-scan-rate-dependent kinetic regime is evidenced around 5 mbar due to the change of the heat exchange coupling between the crystal and its external environment. Remarkably, the absorption/dissipation rate of latent heat was identified as the key factor limiting the switching speed of the crystal.

Hydrous komatiites from Commondale, South Africa: An experimental study

NASA Astrophysics Data System (ADS)

Barr, J. A.; Grove, T. L.; Wilson, A. H.

2009-06-01

This study examines the emplacement conditions of komatiites in the 3.33 Ga Commondale Ultramafic Suite in South Africa. The komatiites of Commondale are unlike any other komatiites in both their physical structure and chemical nature. Komatiite unit chill margins preserve original komatiite liquid compositions with an Mg# of 0.91, MgO = 31.9 wt.%, Al 2O 3 wt.%/TiO 2 = 80 (wt.%), and SiO 2 content of 49.7 wt.%. A common feature throughout the komatiite sequence is the presence of orthopyroxene spinifex, where original orthopyroxene crystals are still preserved. The compositional information preserved in the most primitive of the natural pyroxenes present in these spinifex zones (Mg# = 0.92), provides insight into the original emplacement conditions of the komatiites. This study used anhydrous and hydrous equilibrium experiments, along with disequilibrium cooling-rate experiments, to quantify the crystallization conditions of the Commondale komatiites. The anhydrous, 1-atm liquidus was found at 1550 °C, with Fo97 olivine being the initial crystallizing phase, followed by spinel and then by protoenstatite, Mg# 0.95, at 1335 °C. The phase relations were also examined at 200 MPa under H 2O saturated conditions. The addition of ~ 4 wt.% H 2O lowers the appearance temperature of the initial pyroxene by 210 °C, thereby producing orthopyroxene with a Mg# closer to that of the most primitive preserved orthopyroxenes found in the komatiites. Additionally, dynamic cooling-rate experiments show that the natural pyroxenes preserve a chemical signature indicative of crystallization and cooling within an inflated flow complex. Estimates of the pre-eruptive H 2O content for the Commondale komatiites are between ~ 2 and 4.3 wt.% H 2O in the liquid. This range is similar to that estimated for 3.5 Ga komatiites of the Barberton Mountainland and may indicate formation of both suites in similar tectonic environments.

Crystallization, structure and dynamics of the proton-translocating P-type ATPase.

PubMed

Scarborough, G A

2000-01-01

Large single three-dimensional crystals of the dodecylmaltoside complex of the Neurospora crassa plasma membrane H(+)-ATPase (H(+) P-ATPase) can be grown in polyethylene-glycol-containing solutions optimized for moderate supersaturation of both the protein surfaces and detergent micellar region. Large two-dimensional H(+) P-ATPase crystals also grow on the surface of such mixtures and on carbon films located at such surfaces. Electron crystallographic analysis of the two-dimensional crystals grown on carbon films has recently elucidated the structure of the H(+) P-ATPase at a resolution of 0.8 nm in the membrane plane. The two-dimensional crystals comprise two offset layers of ring-shaped ATPase hexamers with their exocytoplasmic surfaces face to face. Side-to-side interactions between the cytoplasmic regions of the hexamers in each layer can be seen, and an interaction between identical exocytoplasmic loops in opposing hexamer layers holds the two layers together. Detergent rings around the membrane-embedded region of the hexamers are clearly visible, and detergent-detergent interactions between the rings are also apparent. The crystal packing forces thus comprise both protein-protein and detergent-detergent interactions, supporting the validity of the original crystallization strategy. Ten transmembrane helices in each ATPase monomer are well-defined in the structure map. They are all relatively straight, closely packed, moderately tilted at various angles with respect to a plane normal to the membrane surface and average approximately 3.5 nm in length. The transmembrane helix region is connected in at least three places to the larger cytoplasmic region, which comprises several discrete domains separated by relatively wide, deep clefts. Previous work has shown that the H(+) P-ATPase undergoes substantial conformational changes during its catalytic cycle that are not changes in secondary structure. Importantly, the results of hydrogen/deuterium exchange experiments indicate that these conformational changes are probably rigid-body interdomain movements that lead to cleft closure. When interpreted within the framework of established principles of enzyme catalysis, this information on the structure and dynamics of the H(+) P-ATPase molecule provides the basis of a rational model for the sequence of events that occurs as the ATPase proceeds through its transport cycle. The forces that drive the sequence can also be clearly stipulated. However, an understanding of the molecular mechanism of ion transport catalyzed by the H(+) P-ATPase awaits an atomic resolution structure.

KENNEDY SPACE CENTER, FLA. - The crystals visible in this laboratory dish were part of an experiment carried on mission STS-107. Several experiments were found during the search for Columbia debris. Included in the Commercial ITA Biomedical Experiments payload on mission STS-107 are urokinase cancer research, microencapsulation of drugs, the Growth of Bacterial Biofilm on Surfaces during Spaceflight (GOBBSS), and tin crystal formation.

NASA Image and Video Library

2003-05-07

KENNEDY SPACE CENTER, FLA. - The crystals visible in this laboratory dish were part of an experiment carried on mission STS-107. Several experiments were found during the search for Columbia debris. Included in the Commercial ITA Biomedical Experiments payload on mission STS-107 are urokinase cancer research, microencapsulation of drugs, the Growth of Bacterial Biofilm on Surfaces during Spaceflight (GOBBSS), and tin crystal formation.

Soft-phonon dynamics of the thermoelectric β-SnSe at high temperatures

NASA Astrophysics Data System (ADS)

Chatterji, Tapan; Wdowik, Urszula D.; Jagło, Grzegorz; Rols, Stéphane; Wagner, Frank R.

2018-07-01

Results of inelastic neutron scattering experiments on SnSe single crystals at high temperatures along with theoretical studies based on the density functional theory are reported. Our experiments reveal significant softening of the transverse acoustic branch along the [ 0 , ξ , 0 ] direction in the low-temperature α-SnSe of Pbnm symmetry as temperature approaches Tc = 807 K from below. This process is followed by a condensation of the zone-boundary Y-phonon of the high-temperature β-SnSe with Cmcm symmetry at the onset of phase transition. The employed theoretical approach supports experimental observations and demonstrates that the phase change in SnSe is mediated by an unstable zone-boundary phonon with the Y2+ irreducible representation within the Cmcm symmetry space group of the high-temperature β-SnSe. The present work provides a detailed understanding of the soft-mode dynamics in SnSe and conclusively shows that the α ⇌ β structural transformation in this currently topical thermoelectric material is of displacive type.

Magnetic and optical holonomic manipulation of colloids, structures and topological defects in liquid crystals for characterization of mesoscale self-assembly and dynamics

NASA Astrophysics Data System (ADS)

Varney, Michael C. M.

Colloidal systems find important applications ranging from fabrication of photonic crystals to direct probing of phenomena encountered in atomic crystals and glasses; topics of great interest for physicists exploring a broad range of scientific, industrial and biomedical fields. The ability to accurately control particles of mesoscale size in various liquid host media is usually accomplished through optical trapping methods, which suffer limitations intrinsic to trap laser intensity and force generation. Other limitations are due to colloid properties, such as optical absorptivity, and host properties, such as viscosity, opacity and structure. Therefore, alternative and/or novel methods of colloidal manipulation are of utmost importance in order to advance the state of the art in technical applications and fundamental science. In this thesis, I demonstrate a magnetic-optical holonomic control system to manipulate magnetic and optical colloids in liquid crystals and show that the elastic structure inherent to nematic and cholesteric liquid crystals may be used to assist in tweezing of particles in a manner impossible in other media. Furthermore, I demonstrate the utility of this manipulation in characterizing the structure and microrheology of liquid crystals, and elucidating the energetics and dynamics of colloids interacting with these structures. I also demonstrate the utility of liquid crystal systems as a table top model system to probe topological defects in a manner that may lead to insights into topologically related phenomena in other fields, such as early universe cosmology, sub-atomic and high energy systems, or Skrymionic structures. I explore the interaction of colloid surface anchoring with the structure inherent in cholesteric liquid crystals, and how this affects the periodic dynamics and localization metastability of spherical colloids undergoing a "falling" motion within the sample. These so called "metastable states" cause colloidal dynamics to deviate from Stokes-like behavior at very low Reynolds numbers and is understood by accounting for periodic landscapes of elastic interaction potential between the particle and cholesteric host medium due to surface anchoring. This work extends our understanding of how colloids interact with liquid crystals and topological defects, and introduces a powerful method of colloidal manipulation with many potential applications.

Fluid Physics and Macromolecular Crystal Growth in Microgravity

NASA Technical Reports Server (NTRS)

Helliwell, John R.; Snell, Edward H.; Chayen, Naomi E.; Judge, Russell A.; Boggon, Titus J.; Pusey, M. L.; Rose, M. Franklin (Technical Monitor)

2000-01-01

The first protein crystallization experiment in microgravity was launched in April, 1981 and used Germany's Technologische Experimente unter Schwerelosigkeit (TEXUS 3) sounding rocket. The protein P-galactosidase (molecular weight 465Kda) was chosen as the sample with a liquid-liquid diffusion growth method. A sliding device brought the protein, buffer and salt solution into contact when microgravity was reached. The sounding rocket gave six minutes of microgravity time with a cine camera and schlieren optics used to monitor the experiment, a single growth cell. In microgravity a strictly laminar diffusion process was observed in contrast to the turbulent convection seen on the ground. Several single crystals, approx 100micron in length, were formed in the flight which were of inferior but of comparable visual quality to those grown on the ground over several days. A second experiment using the same protocol but with solutions cooled to -8C (kept liquid with glycerol antifreeze) again showed laminar diffusion. The science of macromolecular structural crystallography involves crystallization of the macromolecule followed by use of the crystal for X-ray diffraction experiments to determine the three dimensional structure of the macromolecule. Neutron protein crystallography is employed for elucidation of H/D exchange and for improved definition of the bound solvent (D20). The structural information enables an understanding of how the molecule functions with important potential for rational drug design, improved efficiency of industrial enzymes and agricultural chemical development. The removal of turbulent convection and sedimentation in microgravity, and the assumption that higher quality crystals will be produced, has given rise to the growing number of crystallization experiments now flown. Many experiments can be flown in a small volume with simple, largely automated, equipment - an ideal combination for a microgravity experiment. The term "protein crystal growth" is often historically used to describe these microgravity experiments. This is somewhat inaccurate as the field involves the study of many varied biological molecules including viruses, proteins, DNA, RNA and complexes of those structures. For this reason we use the term macromolecular crystal growth. In this chapter we review a series of diagnostic microgravity crystal growth experiments carried out principally using the European Space Agency (ESA) Advanced Protein Crystallization Facility (APCF). We also review related research, both experimental and theoretical, on the aspects of microgravity fluid physics that affect microgravity protein crystal growth. Our experiments have revealed some surprises that were not initially expected. We discuss them here in the context of practical lessons learnt and how to maximize the limited microgravity opportunities available.

Probing and characterizing the growth of a crystal of ultracold bosons and light

NASA Astrophysics Data System (ADS)

Ostermann, S.; Piazza, F.; Ritsch, H.

2017-12-01

The non-linear coupled particle light dynamics of an ultracold gas in the field of two independent counter-propagating laser beams can lead to the dynamical formation of a self-ordered lattice structure as presented in (2016) Phys. Rev. X 6 021026. Here we present new numerical studies on experimentally observable signatures to monitor the growth and properties of such a crystal in real time. While, at least theoretically, optimal non-destructive observation of the growth dynamics and the hallmarks of the crystalline phase can be performed by analyzing scattered light, monitoring the evolution of the particle’s momentum distribution via time-of-flight probing is an experimentally more accessible choice. In this work we show that both approaches allow us to unambiguously distinguish the crystal from independent collective scattering as it occurs in matter wave super-radiance. As a clear crystallization signature, we identify spatial locking between the two emerging standing laser waves, together creating the crystal potential. For sufficiently large systems, the system allows reversible adiabatic ramping into the crystalline phase as an alternative to a quench across the phase transition and growth from fluctuations.

Decades of Data: Extracting Trends from Microgravity Crystallization History

NASA Technical Reports Server (NTRS)

Judge, Russell A.; Snell, Edward H.; Kephart, Richard; vanderWoerd, Mark; Curreri, Peter A. (Technical Monitor)

2002-01-01

The reduced acceleration environment of an orbiting spacecraft has been posited as an ideal environment for biological crystal growth since buoyancy driven convection and sedimentation are greatly reduced. Since the first sounding rocket flight in 1981 many crystallization experiments have flown with some showing improvement and others not. To further explore macromolecule crystal improvement in microgravity we have accumulated data from published reports and reports submitted by individual investigators to NASA, forming a database called BIOSEArCH (Biological Space Experiment Archive of Crystallization History). To date it contains information from 63 missions including, the Space Shuttle program, unmanned satellites, the Russian Space Station MIR and sounding rocket experiments, containing reports for more than 736 macromolecule experiments. While it is not at this point in time a comprehensive record of all flight crystallization experimental results, there is however sufficient information for emerging trends to be identified. These trends will be highlighted.

Pressure-induced transformations in computer simulations of glassy water.

PubMed

Chiu, Janet; Starr, Francis W; Giovambattista, Nicolas

2013-11-14

Glassy water occurs in at least two broad categories: low-density amorphous (LDA) and high-density amorphous (HDA) solid water. We perform out-of-equilibrium molecular dynamics simulations to study the transformations of glassy water using the ST2 model. Specifically, we study the known (i) compression-induced LDA-to-HDA, (ii) decompression-induced HDA-to-LDA, and (iii) compression-induced hexagonal ice-to-HDA transformations. We study each transformation for a broad range of compression/decompression temperatures, enabling us to construct a "P-T phase diagram" for glassy water. The resulting phase diagram shows the same qualitative features reported from experiments. While many simulations have probed the liquid-state phase behavior, comparatively little work has examined the transitions of glassy water. We examine how the glass transformations relate to the (first-order) liquid-liquid phase transition previously reported for this model. Specifically, our results support the hypothesis that the liquid-liquid spinodal lines, between a low-density and high-density liquid, are extensions of the LDA-HDA transformation lines in the limit of slow compression. Extending decompression runs to negative pressures, we locate the sublimation lines for both LDA and hyperquenched glassy water (HGW), and find that HGW is relatively more stable to the vapor. Additionally, we observe spontaneous crystallization of HDA at high pressure to ice VII. Experiments have also seen crystallization of HDA, but to ice XII. Finally, we contrast the structure of LDA and HDA for the ST2 model with experiments. We find that while the radial distribution functions (RDFs) of LDA are similar to those observed in experiments, considerable differences exist between the HDA RDFs of ST2 water and experiment. The differences in HDA structure, as well as the formation of ice VII (a tetrahedral crystal), are a consequence of ST2 overemphasizing the tetrahedral character of water.

Pressure-induced transformations in computer simulations of glassy water

NASA Astrophysics Data System (ADS)

Chiu, Janet; Starr, Francis W.; Giovambattista, Nicolas

2013-11-01

Glassy water occurs in at least two broad categories: low-density amorphous (LDA) and high-density amorphous (HDA) solid water. We perform out-of-equilibrium molecular dynamics simulations to study the transformations of glassy water using the ST2 model. Specifically, we study the known (i) compression-induced LDA-to-HDA, (ii) decompression-induced HDA-to-LDA, and (iii) compression-induced hexagonal ice-to-HDA transformations. We study each transformation for a broad range of compression/decompression temperatures, enabling us to construct a "P-T phase diagram" for glassy water. The resulting phase diagram shows the same qualitative features reported from experiments. While many simulations have probed the liquid-state phase behavior, comparatively little work has examined the transitions of glassy water. We examine how the glass transformations relate to the (first-order) liquid-liquid phase transition previously reported for this model. Specifically, our results support the hypothesis that the liquid-liquid spinodal lines, between a low-density and high-density liquid, are extensions of the LDA-HDA transformation lines in the limit of slow compression. Extending decompression runs to negative pressures, we locate the sublimation lines for both LDA and hyperquenched glassy water (HGW), and find that HGW is relatively more stable to the vapor. Additionally, we observe spontaneous crystallization of HDA at high pressure to ice VII. Experiments have also seen crystallization of HDA, but to ice XII. Finally, we contrast the structure of LDA and HDA for the ST2 model with experiments. We find that while the radial distribution functions (RDFs) of LDA are similar to those observed in experiments, considerable differences exist between the HDA RDFs of ST2 water and experiment. The differences in HDA structure, as well as the formation of ice VII (a tetrahedral crystal), are a consequence of ST2 overemphasizing the tetrahedral character of water.

Purification, crystallization and preliminary X-ray crystallographic analysis of the archaeal phosphoglycerate mutase PH0037 from Pyrococcus horikoshii OT3

DOE Office of Scientific and Technical Information (OSTI.GOV)

Lokanath, Neratur K.; Kunishima, Naoki, E-mail: kunisima@spring8.or.jp

2006-08-01

The archaeal phosphoglycerate mutase PH0037 from P. horikoshii OT3 has been crystallized in space group R32, with unit-cell parameters a = 155.62, c = 230.35 Å. A 2.2 Å resolution data was collected at SPring-8 beamline BL26B1. Phosphoglycerate mutases catalyze the interconversion of 2-phosphoglycerate and 3-phosphoglycerate in glycolysis and gluconeogenesis pathways. The archaeal phosphoglycerate mutase PH0037 from Pyrococcus horikoshii OT3 has been overexpressed in Escherichia coli and purified. Crystals were obtained using the oil-microbatch method at 291 K. A native data set extending to a resolution of 2.2 Å has been collected and processed in space group R32. Assuming themore » presence of a dimer in the asymmetric unit, the V{sub M} value is calculated to be 3.0 Å{sup 3} Da{sup −1}, consistent with the dynamic light-scattering experiment result, which shows a dimeric state of the protein in solution. Molecular-replacement trials using the crystal structure of Bacilllus stearothermophilus phosphoglycerate mutase as a search model did not provide a satisfactory solution, indicating substantially different structures of these two phophoglycerate mutases.« less

Molecular Simulations of the Synthesis of Periodic Mesoporous Silica Phases at High Surfactant Concentrations

DOE PAGES

Chien, Szu-Chia; Pérez-Sánchez, Germán; Gomes, José R. B.; ...

2017-02-17

Molecular dynamics simulations of a coarse-grained model are used to study the formation mechanism of periodic mesoporous silica over a wide range of cationic surfactant concentrations. This follows up on an earlier study of systems with low surfactant concentrations. We started by studying the phase diagram of the surfactant–water system and found that our model shows good qualitative agreement with experiments with respect to the surfactant concentrations where various phases appear. We then considered the impact of silicate species upon the morphologies formed. We have found that even in concentrated surfactant systems—in the concentration range where pure surfactant solutions yieldmore » a liquid crystal phase—the liquid-crystal templating mechanism is not viable because the preformed liquid crystal collapses as silica monomers are added into the solution. Upon the addition of silica dimers, a new phase-separated hexagonal array is formed. The preformed liquid crystals were found to be unstable in the presence of monomeric silicates. In addition, the silica dimer is found to be essential for mesoscale ordering at both low and high surfactant concentrations. Our results support the view that a cooperative interaction of anionic silica oligomers and cationic surfactants determines the mesostructure formation in the M41S family of materials.« less

Studies of the underlying mechanisms for optical nonlinearities of blue phase liquid crystals (Presentation Recording)

NASA Astrophysics Data System (ADS)

Chen, Chun-Wei; Khoo, Iam Choon; Zhao, Shuo; Lin, Tsung-Hsien; Ho, Tsung-Jui

2015-10-01

We have investigated the mechanisms responsible for nonlinear optical processes occurring in azobenzene-doped blue phase liquid crystals (BPLC), which exhibit two thermodynamically stable BPs: BPI and BPII. In coherent two wave-mixing experiments, a slow (minutes) and a fast (few milliseconds) side diffractions are observed. The underlying mechanisms were disclosed by monitoring the dynamics of grating formation and relaxation as well as by some supplementary experiments. We found the photothermal indexing and dye/LC intermolecular torque leading to lattice distortion to be the dominant mechanisms for the observed nonlinear response in BPLC. Moreover, the response time of the nonlinear optical process varied with operating phase. The rise time of the thermal indexing process was in good agreement with our findings on the temperature dependence of BP refractive index: τ(ISO) > τ(BPI) > τ(BPII). The relaxation time of the torque-induced lattice distortion was analogue to its electrostriction counterpart: τ'(BPI) > τ'(BPII). In a separate experiment, lattice swelling with selective reflection of <110> direction changed from green to red was also observed. This was attributable to the isomerization-induced change in cholesteric pitch, which directly affects the lattice spacing. The phenomenon was confirmed by measuring the optical rotatory power of the BPLC.

Molecular dynamics simulation of fast particle irradiation on the single crystal CeO2

NASA Astrophysics Data System (ADS)

Sasajima, Y.; Ajima, N.; Osada, T.; Ishikawa, N.; Iwase, A.

2013-11-01

We used a molecular dynamics method to simulate structural relaxation caused by the high-energy-ion irradiation of single crystal CeO2. As the initial condition, we assumed high thermal energy was supplied to the individual atoms within a cylindrical region of nanometer-order diameter located in the center of the single crystal. The potential proposed by Inaba et al. was utilized to calculate interactions between atoms [H. Inaba, R. Sagawa, H. Hayashi, K. Kawamura, Solid State Ionics 122 (1999) 95-103]. The supplied thermal energy was first spent to change the crystal structure into an amorphous one within a short period of about 0.3 ps, then it was dissipated in the crystal. We compared the obtained results with those of computer simulations for UO2 and found that CeO2 was more stable than UO2 when supplied with high thermal energy.

Adsorption behavior of acetone solvent at the HMX crystal faces: A molecular dynamics study.

PubMed

Liu, Yingzhe; Yu, Tao; Lai, Weipeng; Ma, Yiding; Kang, Ying; Ge, Zhongxue

2017-06-01

Molecular dynamics simulations have been performed to understand the adsorption behavior of acetone (AC) solvent at the three surfaces of 1,3,5,7-tetranitro-1,3,5,7-tetraazacyclooctan (HMX) crystal, i.e. (011), (110), and (020) faces. The simulation results show that the structural features and electrostatic potentials of crystal faces are determined by the HMX molecular packing, inducing distinct mass density distribution, dipole orientation, and diffusion of solvent molecules in the interfacial regions. The solvent adsorption is mainly governed by the van der Waals forces, and the crystal-solvent interaction energies among three systems are ranked as (020)≈(110)>(011). The adsorption sites for solvent incorporation at the crystal surface were found and visualized with the aid of occupancy analysis. A uniform arrangement of adsorption sites is observed at the rough (020) surface as a result of ordered adsorption motif. Copyright © 2017 Elsevier Inc. All rights reserved.

Isothermal dendritic growth: A low gravity experiment

NASA Technical Reports Server (NTRS)

Glicksman, M. E.; Hahn, R. C.; Lograsso, T. A.; Rubinstein, E. R.; Selleck, M. E.; Winsa, E.

1988-01-01

The Isothermal Dendritic Growth Experiment is an active crystal growth experiment designed to test dendritic growth theory at low undercoolings where convection prohibits such studies at 1 g. The experiment will be essentially autonomous, though limited in-flight interaction through a computer interface is planned. One of the key components of the apparatus will be a crystal growth chamber capable of achieving oriented single crystal dendritic growth. Recent work indicates that seeding the chamber with a crystal of the proper orientation will not, in and of itself, be sufficient to meet this requirement. Additional flight hardware and software required for the STS flight experiment are currently being developed at NASA Lewis Research Center and at Rensselaer Polytechnic Institute.

Investigation of crystal growth in zero gravity environment and investigation of metallic whiskers

NASA Technical Reports Server (NTRS)

Davis, J. H.; Lal, R. B.; Walter, H. U.; Castle, J. G., Jr.

1972-01-01

Theoretical and experimental work reported relates to the effects of near-zero gravity on growths of crystals and metallic whiskers during Skylab and Apollo flight experiments. Studies on growth and characterization of candidate materials for flight experiments cover indium-bismuth compounds, bismuth single crystals, gallium arsenide films and single crystals, and cadmium whiskers.

Magneto- to electroactive transmutation of spin waves in ErMnO3.

PubMed

Chaix, L; de Brion, S; Petit, S; Ballou, R; Regnault, L-P; Ollivier, J; Brubach, J-B; Roy, P; Debray, J; Lejay, P; Cano, A; Ressouche, E; Simonet, V

2014-04-04

The low-energy dynamical properties of the multiferroic hexagonal perovskite ErMnO3 have been studied by inelastic neutron scattering as well as terahertz and far infrared spectroscopies on a synchrotron source. From these complementary techniques, we have determined the magnon and crystal field spectra and identified a zone center magnon excitable only by the electric field of an electromagnetic wave. Using a comparison with the isostructural YMnO3 compound and crystal field calculations, we propose that this dynamical magnetoelectric process is due to the hybridization of a magnon with an electroactive crystal field transition.

Ultrafast lattice dynamics of single crystal and polycrystalline gold nanofilms☆

NASA Astrophysics Data System (ADS)

Hu, Jianbo; Karam, Tony E.; Blake, Geoffrey A.; Zewail, Ahmed H.

2017-09-01

Ultrafast electron diffraction is employed to spatiotemporally visualize the lattice dynamics of 11 nm-thick single-crystal and 2 nm-thick polycrystalline gold nanofilms. Surprisingly, the electron-phonon coupling rates derived from two temperature simulations of the data reveal a faster interaction between electrons and the lattice in the case of the single-crystal sample. We interpret this unexpected behavior as arising from quantum confinement of the electrons in the 2 nm-thick gold nanofilm, as supported by absorption spectra, an effect that counteracts the expected increase in the electron scattering off surfaces and grain boundaries in the polycrystalline materials.

Color changing plasmonic surfaces utilizing liquid crystal (Conference Presentation)

NASA Astrophysics Data System (ADS)

Franklin, Daniel; Wu, Shin-Tson; Chanda, Debashis

2016-09-01

Plasmonic structural color has recently garnered significant interest as an alternative to the organic dyes standard in print media and liquid crystal displays. These nanostructured metallic systems can produce diffraction limited images, be made polarization dependent, and exhibit resistance to color bleaching. Perhaps even more advantageous, their optical characteristics can also be tuned, post-fabrication, by altering the surrounding media's refractive index parallel to the local plasmonic fields. A common material with which to achieve this is liquid crystal. By reorienting the liquid crystal molecules through external electric fields, the optical resonances of the plasmonic filters can be dynamically controlled. Demonstrations of this phenomenon, however, have been limited to modest shifts in plasmon resonance. Here, we report a liquid crystal-plasmonic system with an enhanced tuning range through the use of a shallow array of nano-wells and high birefringent liquid crystal. The continuous metallic nanostructure maximizes the overlap between plasmonic fields and liquid crystal while also allowing full reorientation of the liquid crystal upon an applied electric field. Sweeping over structural dimensions and voltages results in a color palette for these dynamic reflective pixels that can further be exploited to create color tunable images. These advances make plasmonic-liquid crystal systems more attractive candidates for filter, display, and other tunable optical technologies.

Effect of Low-Concentration Polymers on Crystal Growth in Molecular Glasses: A Controlling Role for Polymer Segmental Mobility Relative to Host Dynamics.

PubMed

Huang, Chengbin; Powell, C Travis; Sun, Ye; Cai, Ting; Yu, Lian

2017-03-02

Low-concentration polymers can strongly influence crystal growth in small-molecule glasses, a phenomenon important for improving physical stability against crystallization. We measured the velocity of crystal growth in two molecular glasses, nifedipine (NIF) and o-terphenyl (OTP), each doped with four or five different polymers. For each polymer, the concentration was fixed at 1 wt % and a wide range of molecular weights was tested. We find that a polymer additive can strongly alter the rate of crystal growth, from a 10-fold reduction to a 10-fold increase. For a given polymer, increasing molecular weight slows down crystal growth and the effect saturates around DP = 100, where DP is the degree of polymerization. For all the systems studied, the polymer effect on crystal growth rate forms a master curve in the variable (T g,polymer - T g,host )/T cryst , where T g is the glass transition temperature and T cryst is the crystallization temperature. These results support the view that a polymer's effect on crystal growth is controlled by its segmental mobility relative to the host-molecule dynamics. In the proposed model, crystal growth rejects impurities and creates local polymer-rich regions, which must be traversed by host molecules to sustain crystal growth at rates determined by polymer segmental mobility. Our results do not support the view that host-polymer hydrogen bonding plays a controlling role in crystal growth inhibition.

Automation in biological crystallization.

PubMed

Stewart, Patrick Shaw; Mueller-Dieckmann, Jochen

2014-06-01

Crystallization remains the bottleneck in the crystallographic process leading from a gene to a three-dimensional model of the encoded protein or RNA. Automation of the individual steps of a crystallization experiment, from the preparation of crystallization cocktails for initial or optimization screens to the imaging of the experiments, has been the response to address this issue. Today, large high-throughput crystallization facilities, many of them open to the general user community, are capable of setting up thousands of crystallization trials per day. It is thus possible to test multiple constructs of each target for their ability to form crystals on a production-line basis. This has improved success rates and made crystallization much more convenient. High-throughput crystallization, however, cannot relieve users of the task of producing samples of high quality. Moreover, the time gained from eliminating manual preparations must now be invested in the careful evaluation of the increased number of experiments. The latter requires a sophisticated data and laboratory information-management system. A review of the current state of automation at the individual steps of crystallization with specific attention to the automation of optimization is given.

Automation in biological crystallization

PubMed Central

Shaw Stewart, Patrick; Mueller-Dieckmann, Jochen

2014-01-01

Crystallization remains the bottleneck in the crystallographic process leading from a gene to a three-dimensional model of the encoded protein or RNA. Automation of the individual steps of a crystallization experiment, from the preparation of crystallization cocktails for initial or optimization screens to the imaging of the experiments, has been the response to address this issue. Today, large high-throughput crystallization facilities, many of them open to the general user community, are capable of setting up thousands of crystallization trials per day. It is thus possible to test multiple constructs of each target for their ability to form crystals on a production-line basis. This has improved success rates and made crystallization much more convenient. High-throughput crystallization, however, cannot relieve users of the task of producing samples of high quality. Moreover, the time gained from eliminating manual preparations must now be invested in the careful evaluation of the increased number of experiments. The latter requires a sophisticated data and laboratory information-management system. A review of the current state of automation at the individual steps of crystallization with specific attention to the automation of optimization is given. PMID:24915074

Spatiotemporal behavior and nonlinear dynamics in a phase conjugate resonator

NASA Technical Reports Server (NTRS)

Liu, Siuying Raymond

1993-01-01

The work described can be divided into two parts. The first part is an investigation of the transient behavior and stability property of a phase conjugate resonator (PCR) below threshold. The second part is an experimental and theoretical study of the PCR's spatiotemporal dynamics above threshold. The time-dependent coupled wave equations for four-wave mixing (FWM) in a photorefractive crystal, with two distinct interaction regions caused by feedback from an ordinary mirror, was used to model the transient dynamics of a PCR below threshold. The conditions for self-oscillation were determined and the solutions were used to define the PCR's transfer function and analyze its stability. Experimental results for the buildup and decay times confirmed qualitatively the predicted behavior. Experiments were carried out above threshold to study the spatiotemporal dynamics of the PCR as a function of Pragg detuning and the resonator's Fresnel number. The existence of optical vortices in the wavefront were identified by optical interferometry. It was possible to describe the transverse dynamics and the spatiotemporal instabilities by modeling the three-dimensional-coupled wave equations in photorefractive FWM using a truncated modal expansion approach.

Unfolding of Vortices into Topological Stripes in a Multiferroic Material

NASA Astrophysics Data System (ADS)

Wang, X.; Mostovoy, M.; Han, M. G.; Horibe, Y.; Aoki, T.; Zhu, Y.; Cheong, S.-W.

2014-06-01

Multiferroic hexagonal RMnO3 (R =rare earths) crystals exhibit dense networks of vortex lines at which six domain walls merge. While the domain walls can be readily moved with an applied electric field, the vortex cores so far have been impossible to control. Our experiments demonstrate that shear strain induces a Magnus-type force pulling vortices and antivortices in opposite directions and unfolding them into a topological stripe domain state. We discuss the analogy between this effect and the current-driven dynamics of vortices in superconductors and superfluids.

The SAFIR experiment: Concept, status and perspectives

NASA Astrophysics Data System (ADS)

Becker, Robert; Buck, Alfred; Casella, Chiara; Dissertori, Günther; Fischer, Jannis; Howard, Alexander; Ito, Mikiko; Khateri, Parisa; Lustermann, Werner; Oliver, Josep F.; Röser, Ulf; Warnock, Geoffrey; Weber, Bruno

2017-02-01

The SAFIR development represents a novel Positron Emission Tomography (PET) detector, conceived for preclinical fast acquisitions inside the bore of a Magnetic Resonance Imaging (MRI) scanner. The goal is hybrid and simultaneous PET/MRI dynamic studies at unprecedented temporal resolutions of a few seconds. The detector relies on matrices of scintillating LSO-based crystals coupled one-to-one with SiPM arrays and readout by fast ASICs with excellent timing resolution and high rate capabilities. The paper describes the detector concept and the initial results in terms of simulations and characterisation measurements.

Workshop on the Physics and Chemistry of Magma Oceans from 1 Bar to 4 Mbar

NASA Technical Reports Server (NTRS)

Agee, Carl B. (Editor); Longhi, John (Editor)

1992-01-01

Evidence for the existence of magma oceans is discussed in great detail, and among the many new items introduced were high-pressure phase equilibrium experiments, calculations of depth of impact-produced melting, models incorporating crystal growth rates with degree of crystallinity and convection, and models of hard turbulent convection. It was agreed that before we can point to some present-day observable parameters and confidently establish the existence of magma oceans, we must learn much more about their phase equilibria and solidification dynamics.

Enhancement of the dynamic Casimir effect within a metal photonic crystal

NASA Astrophysics Data System (ADS)

Ueta, Tsuyoshi

2013-05-01

If the counterposed metal plates are vibrated, when the gap between the plates becomes narrow, the energy of stationary states between the plates increases, and when it spreads, the energy decreases. Light with the energy for this energy difference arises. This is called dynamical Casimir effect. The author has so far investigated the interaction between lattice vibration and light in a one-dimensional metal photonic crystal whose stacked components are artificially vibrated by using actuators. A simple model was numerically analyzed, and the following novel phenomena were found out. The lattice vibration generates the light of frequency which added the integral multiple of the vibration frequency to that of the incident wave and also amplifies the incident wave resonantly. On a resonance, the amplification factor increases very rapidly with the number of layers. Resonance frequencies change with the phases of lattice vibration. The amplification phenomenon was analytically discussed for low frequency of the lattice vibration and is confirmed by numerical works. The lattice-vibrating metal photonic crystal is a system of dynamical Casimir effect connected in series, and so we can expect that a dynamical Casimir effect is enhanced by the photonic band effect. In the present study, when an electromagnetic field between metal plates is in the ground state in a one-dimensional metal photonic crystal, the radiation of electromagnetic wave in excited states has been investigated by artificially introducing lattice vibration to the photonic crystal. In this case as well as a dynamical Casimir effect, it has been shown that the harmonics of a ground state are generated just by vibrating a photonic crystal even without an incident wave. The dependencies of the radiating power on the number of layers and on the wavenumber of the lattice vibration are remarkable. It has found that the radiation amplitude on lower excited states is not necessarily large and radiation on specific excited levels is large.

Peculiarities of Vibration Characteristics of Amorphous Ices

NASA Astrophysics Data System (ADS)

Gets, Kirill V.; Subbotin, Oleg S.; Belosludov, Vladimir R.

2012-03-01

Dynamic properties of low (LDA), high (HDA) and very high (VHDA) density amorphous ices were investigated within the approach based on Lattice Dynamics simulations. In this approach, we assume that the short-range molecular order mainly determines the dynamic and thermodynamic properties of amorphous ices. Simulation cell of 512 water molecules with periodical boundary conditions and disordering allows us to study dynamical properties and dispersion curves in the Brillouin zone of pseudo-crystal. Existence of collective phenomena in amorphous ices which is usual for crystals but anomalous for disordered phase was confirmed in our simulations. Molecule amplitudes of delocalized (collective) as well as localized vibrations have been considered.