ISS Increment 65 Science Symposium Advanced Colloids Experiment – ACE-T1-3
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Colloids↗
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ISS Increment 65 Science Symposium Advanced Colloids Experiment (Temperature controlled) – ACE-T2-3
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colloids↗
Light Microscopy Module: International Space Station Premier Automated Microscope
The Light Microscopy Module (LMM) was launched to the International Space Station (ISS) in 2009 and began hardware operations in 2010. It continues to support Physical and Biological scientific research on ISS. During 2016, if all goes as planned, three experiments will be completed: [1] Advanced Colloids Experiments with Heated base-2 (ACE-H2) and [2] Advanced Colloids Experiments with Temperature control (ACE-T1). Preliminary results, along with an overview of present and future LMM capabilities will be presented; this includes details on the planned data imaging processing and storage system, along with the confocal upgrade to the core microscope. [1] a consortium of universities from the State of Kentucky working through the Experimental Program to Stimulate Competitive Research (EPSCoR): Stuart Williams, Gerold Willing, Hemali Rathnayake, et al. and [2] from Chungnam National University, Daejeon, S. Korea: Chang-Soo Lee, et al.
Microgravity Biology Research↗
Light Microsopy Module, International Space Station Premier Automated Microscope
The Light Microscopy Module (LMM) was launched to the International Space Station (ISS) in 2009 and began science operations in 2010. It continues to support Physical and Biological scientific research on ISS. During 2015, if all goes as planned, five experiments will be completed: [1] Advanced Colloids Experiments with a manual sample base -3 (ACE-M-3), [2] the Advanced Colloids Experiment with a Heated Base -1 (ACE-H-1), [3] (ACE-H-2), [4] the Advanced Plant Experiment -03 (APEX-03), and [5] the Microchannel Diffusion Experiment (MDE). Preliminary results, along with an overview of present and future LMM capabilities will be presented; this includes details on the planned data imaging processing and storage system, along with the confocal upgrade to the core microscope. [1] New York University: Paul Chaikin, Andrew Hollingsworth, and Stefano Sacanna, [2] University of Pennsylvania: Arjun Yodh and Matthew Gratale, [3] a consortium of universities from the State of Kentucky working through the Experimental Program to Stimulate Competitive Research (EPSCoR): Stuart Williams, Gerold Willing, Hemali Rathnayake, et al., [4] from the University of Florida and CASIS: Anna-Lisa Paul and Rob Ferl, and [5] from the Methodist Hospital Research Institute from CASIS: Alessandro Grattoni and Giancarlo Canavese.
Microscopy↗
Colloidal Phase Transitions under Microgravity
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microgravity↗
Simulation of Particulate Transport for Delivery of Solid Amendments into the Subsurface: FY24 Status Report
For particulate-based amendments to be viable for field-scale remediation at the Hanford Site (e.g., 200 DV-1 Operable Unit), particles need to be delivered a sufficient radial distance from an injection well and retained at concentrations high enough for effective treatment. An accurate description of the particle radius of influence (ROI) is critical for developing an overall remediation strategy. However, field-scale particle simulations are currently limited due to insufficient simulation capabilities and a lack of experimental data to validate and parameterize particle transport models. To help build toward field-scale deployment, this fiscal year (FY) we have (1) developed a pre screening tool to estimate particle transport, (2) implemented particle transport models within PFLOTRAN, and (3) conducted preliminary estimations of particle ROI. While field-scale numerical simulations will ultimately be necessary before remedy design and field implementation, we have developed a pre-screening tool that offers valuable estimations of expected particle injectability and ROI in a 1-D system. The advantage of the tool is that it does not require extensive laboratory experiments and instead makes predictions based solely on routine laboratory measurements. This tool can assist in down-selection and decision-making by identifying which particle amendment systems are worth pursuing in future laboratory experiments, such as 1-D column tests and beyond. With any system, scaling up from the lab to the field presents challenges. Currently, there is no field data available for model calibration or validation. However, the theoretical particle models being developed herein are the best tools available to guide progress toward field deployment. To help bridge this gap and verify model predictions, larger-scale lab experiments are being proposed. To advance simulation capabilities, six particle transport models are being integrated into the reactive transport simulator PFLOTRAN. These include colloid filtration theory (CFT) and five additional particle transport models (M1-M5). Each model, from M1 to M5, progressively incorporates additional particle transport and retention processes. Ultimately, the simplest model capable of accurately describing 1-D column data will be selected and parameterized. During FY24, the CFT and M1 model have been fully implemented within PFLOTRAN. Using an existing 1 D column experiment, the two currently implemented particle transport models (CFT and M1), and associated parameters, were fit to this experiment. While simpler model formulations are helpful for estimations, these formulations could not fully describe particle transport and retention behavior in the previous 1-D column experiment. Thus, additional complexities will need to be considered, which will be accounted for in the M2-M5 model formulations. Additionally, because a viscous, shear thinning fluid was required to keep particles in suspension, considerations for flow will also need to also be accounted for. Therefore, a new immiscible two-phase flow mode is currently being implemented in PFLOTRAN. With some modifications, this new flow module could also support simulation of non-Newtonian liquid amendments, foams, and emulsions. We also estimated the expected ROI of solid amendments using 1-D simulations. The average predicted ROI was approximately 15 ft for micron-sized zero valent iron (mZVI) suspended in xanthan gum (XG). Using the pre screening tool and ROI estimates, additional amendment-delivery laboratory characterization and experiments are proposed. The results from additional experiments can be used to validate and parametrize particulate transport model formulations, which will ultimately provide predictive capabilities for field amendment-delivery systems.
12 MANAGEMENT OF RADIOACTIVE AND NON-RADIOACTIVE W↗
Single Nanocrystal Spectroscopy of Shortwave Infrared Emitters
Short-wave infrared (SWIR) emitters are at the center of ground-breaking applications in biomedical imaging, next-generation optoelectronic devices, and optical communications. Colloidal nanocrystals based on indium arsenide are some of the most promising SWIR emitters to date. However, the lack of single-particle spectroscopic methods accessible in the SWIR has prevented advances in both nanocrystal synthesis and fundamental characterization of emitters. In this paper, we demonstrate an implementation of a solution photon correlation Fourier spectroscopy (s-PCFS) experiment utilizing the SWIR sensitivity and time resolution of superconducting nanowire single-photon detectors to extract single-particle emission linewidths from colloidal indium arsenide/cadmium selenide (InAs/CdSe) core/shell nanocrystals emissive from 1.2 to 1.6 μm. We show that the average single InAs/CdSe nanocrystal fluorescence linewidth is, remarkably, as narrow as 52 meV, similar to what has been observed in some of the most narrowband nanostructured emitters in the visible region. Additionally, the single nanocrystal fluorescence linewidth increases with increasing shell thickness, suggesting exciton–phonon coupling as the dominant emission line-broadening mechanism in this system. The development of the SWIR s-PCFS technique has enabled measurements of spectral linewidths of colloidal SWIR-emissive NCs in solution and provides a platform to study the single NC spectral characteristics of SWIR emitters.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
Monte Carlo simulation of cylinders with short-range attractions
Cylindrical or rod-like particles are promising materials for the applications of fillers in nanocomposite materials and additives to control rheological properties of colloidal suspensions. Recent advances in particle synthesis allows for cylinders to be manufactured with short-ranged attractions to study the gelation as a function of packing fraction, aspect ratio and attraction strength. In order to aid in the analysis of small-angle scattering experiments of rod-like particles, computer simulation methods were used to model these particles with specialized Monte Carlo algorithms and tabular superquadric potentials. The attractive interaction between neighboring rods increases with the amount of locally-accessible surface area, thus leading to patchy-like interactions. We characterize the clustering and percolation of cylinders as the attractive interaction increases from the homogenous fluid at relatively low attraction strength, for a variety of aspect ratios and packing fractions. Comparisons with the experimental scattering results are also presented, which are in agreement.
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSIC↗
Disorder-to-Order Transition Mediated by Size Refocusing: A Route toward Monodisperse Intermetallic Nanoparticles
Intermetallic nanoparticles are remarkable because of their often enhanced catalytic, magnetic, and optical properties, which arise from their ordered crystal structures and high structural stability. Typical syntheses of intermetallic nanoparticles include thermal annealing of the disordered counterpart in atmosphere (or vacuum) or colloidal syntheses, where the phase transformation is achieved in solution. Although both methods can produce intermetallic nanoparticles, there is difficulty in achieving monodisperse nanoparticles, which is critical to exploiting their properties for various applications. In this work, we demonstrate that overgrowth on random alloy AuCu nanoparticles mediated by size refocusing yields monodisperse intermetallic AuCu nanoparticles. Size refocusing has been used in syntheses of semiconductor and upconverting nanocrystals to achieve monodisperse samples, but now we demonstrate size refocusing as a mechanism to achieve the disorder-to-order phase transformation in multimetallic nanoparticles. The phase transformation was monitored by time evolution experiments, where analysis of reaction aliquots with transmission electron microscopy and powder X-ray diffraction revealed the generation and dissolution of small nanoparticles coupled with an increase in the average size of the nanoparticles and conversion to the ordered phase. This demonstration advances the understanding of intermetallic nanoparticle formation in colloidal syntheses, which can expedite the development of electrocatalysts and magnetic storage materials.
77 NANOSCIENCE AND NANOTECHNOLOGY↗
Cytosolic delivery of materials with endosome-disrupting colloids
A facile procedure to deliver nanocrystals to the cytosol of live cells that is both rapid and general. The technique employs a unique cationic core-shell polymer colloid that directs nanocrystals to the cytosol of living cells within a few hours of incubation. The present methods and compositions enable a host of advanced applications arising from efficient cytosolic delivery of nanocrystal imaging probes: from single particle tracking experiments to monitoring protein-protein interactions in live cells for extended periods.
47 OTHER INSTRUMENTATION↗
Theory of the spatial transfer of interface-nucleated changes of dynamical constraints and its consequences in glass-forming films
We formulate a new theory for how caging constraints in glass-forming liquids at a surface or interface are modified and then spatially transferred, in a layer-by-layer bootstrapped manner, into the film interior in the context of the dynamic free energy concept of the Nonlinear Langevin Equation (NLE) theory approach. The dynamic free energy at any mean location (cage center) involves contributions from two adjacent layers where confining forces are not the same. At the most fundamental level of the theory, the caging component of the dynamic free energy varies essentially exponentially with distance from the interface, saturating deep enough into the film with a correlation length of modest size and weak sensitivity to the thermodynamic state. This imparts a roughly exponential spatial variation of all the key features of the dynamic free energy required to compute gradients of dynamical quantities including the localization length, jump distance, cage barrier, collective elastic barrier, and alpha relaxation time. The spatial gradients are entirely of dynamical, not structural or thermodynamic, origin. The theory is implemented for the hard sphere fluid and diverse interfaces which can be a vapor, a rough pinned particle solid, a vibrating (softened) pinned particle solid, or a smooth hard wall. Their basic description at the level of the spatially heterogeneous dynamic free energy is identical, with the crucial difference arising from the first layer where dynamical constraints can be weakened, softened, or hardly changed depending on the specific interface. Numerical calculations establish the spatial dependence and fluid volume fraction sensitivity of the key dynamical property gradients for five different model interfaces. A comparison of the theoretical predictions for the dynamic localization length and glassy modulus with simulations and experiments for systems with a vapor interface reveals good agreement. Finally, the present advance sets the stage for using the Elastically Collective NLE theory to make quantitative predictions for the alpha relaxation time gradient, decoupling phenomena, T g gradient, and many film-averaged properties of both model and experimental (colloids, molecules, and polymers) systems with diverse interfaces and chemical makeup.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
High-order elastic multipoles as colloidal atoms
Achieving and exceeding diversity of colloidal analogs of chemical elements and molecules as building blocks of matter has been the central goal and challenge of colloidal science ever since Einstein introduced the colloidal atom paradigm. Recent advances in colloids assembly have been achieved by exploiting the machinery of DNA hybridization but robust physical means of defining colloidal elements remain limited. Here we introduce physical design principles allowing us to define high-order elastic multipoles emerging when colloids with controlled shapes and surface alignment are introduced into a nematic host fluid. Combination of experiments and numerical modeling of equilibrium field configurations using a spherical harmonic expansion allow us to probe elastic multipole moments, bringing analogies with electromagnetism and a structure of atomic orbitals. We illustrate that, at least in view of the symmetry of the “director wiggle wave functions,” diversity of elastic colloidal atoms can far exceed that of known chemical elements.
37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
2022 American Conference on Neutron Scattering (ACNS 2022)
The 11th American Conference on Neutron Scattering (ACNS 2022) will be held on June 5-9, 2022, in Boulder, CO. The Conference will provide essential information on the breadth and depth of current neutron-related research worldwide. Hosted by the Neutron Scattering Society of America, this year’s Conference will feature a combination of invited and contributed talks, poster sessions, and tutorials. Topics of the conference are: Advances in Neutron Facilities, Instrumentation and Software: Developments in sources, instrumentation, sample environments and control software. Hard Condensed Matter: Magnetism, correlated metals, quantum/topological materials, superconductors, ferroelectrics, multiferroics, glasses, and disorder phenomena. Submissions outlining examples of neutron scattering in industrial and engineering applications involving hard condensed matter systems are also encouraged. Soft Matter: Neutron studies of soft materials and related fields including in situ and in operando studies. Polymers, surfactants, emulsions, gels, nanoparticles, colloidal suspensions and more. Submissions of computational studies or applications of machine learning beneficial to neutron scattering experiments, as well as examples of neutron scattering in industrial and engineering applications are strongly encouraged. Biology, Biophysics and Biotechnology: Neutron studies of biological and biologically relevant systems. Proteins, bio membranes, biological assemblies, natural materials, nucleic acids, drug-delivery platforms and biomedical systems. Submissions of computational studies or applications of machine learning beneficial to biological neutron scattering experiments, as well as examples of neutron scattering in applied research involving biological systems, are strongly encouraged. Materials Chemistry and Energy: Neutron-based studies of functional materials and materials for energy applications. Examples include porous materials such as metal organic frameworks (MOFs), zeolites; phosphors; novel pigments; electrolytes; catalysts; ionic conductors/cathode materials; photovoltaic materials (hybrid perovskites); thermoelectrics; magnetocalorics/electrocalorics. Structural Materials and Engineering: Neutron scattering studies of materials and engineering processes including structural materials, concrete and metals, as well as engineering processes including combustion, corrosion, additive manufacturing, and others. Neutron Physics: Fundamental physical studies of the neutron and related areas. Emerging Applications in Neutron Scattering: Machine Learning and Data Science: Advances in computing power have contributed to rapidly evolving machine learning and data science fields that can be leveraged to the benefit of the neutron scattering community. The purpose of this session is to highlight recent advances in machine learning and data science and to serve as the foundation of a parallel data and computation track highlighting computation advances and applications in neutron scattering throughout the conference.
36 MATERIALS SCIENCE↗
Analysis of biosurfaces by neutron reflectometry: From simple to complex interfaces
Because of its high sensitivity for light elements and the scattering contrast manipulation via isotopic substitutions, neutron reflectometry (NR) is an excellent tool for studying the structure of soft-condensed material. These materials include model biophysical systems as well as in situ living tissue at the solid–liquid interface. The penetrability of neutrons makes NR suitable for probing thin films with thicknesses of 5–5000 Å at various buried, for example, solid–liquid, interfaces [J. Daillant and A. Gibaud, Lect. Notes Phys. 770, 133 (2009); G. Fragneto-Cusani, J. Phys.: Condens. Matter 13, 4973 (2001); J. Penfold, Curr. Opin. Colloid Interface Sci. 7, 139 (2002)]. Over the past two decades, NR has evolved to become a key tool in the characterization of biological and biomimetic thin films. Highlighted In the current report are some of the authors' recent accomplishments in utilizing NR to study highly complex systems, including in-situ experiments. Such studies will result in a much better understanding of complex biological problems, have significant medical impact by suggesting innovative treatment, and advance the development of highly functionalized biomimetic materials.
36 MATERIALS SCIENCE↗
Accurate simulation of surfaces and interfaces of ten FCC metals and steel using Lennard–Jones potentials
Abstract The earlier integration of validated Lennard–Jones (LJ) potentials for 8 fcc metals into materials and biomolecular force fields has advanced multiple research fields, for example, metal–electrolyte interfaces, recognition of biomolecules, colloidal assembly of metal nanostructures, alloys, and catalysis. Here we introduce 12-6 and 9-6 LJ parameters for classical all-atom simulations of 10 further fcc metals (Ac, Ca (α), Ce (γ), Es (β), Fe (γ), Ir, Rh, Sr (α), Th (α), Yb (β)) and stainless steel. The parameters reproduce lattice constants, surface energies, water interfacial energies, and interactions with (bio)organic molecules in 0.1 to 5% agreement with experiment, as well as qualitative mechanical properties under standard conditions. Deviations are reduced up to a factor of one hundred in comparison to earlier Lennard–Jones parameters, embedded atom models, and density functional theory. We also explain a quantitative correlation between atomization energies from experiments and surface energies that supports parameter development. The models are computationally very efficient and applicable to an exponential space of alloys. Compatibility with a wide range of force fields such as the Interface force field (IFF), AMBER, CHARMM, COMPASS, CVFF, DREIDING, OPLS-AA, and PCFF enables reliable simulations of nanostructures up to millions of atoms and microsecond time scales. User-friendly model building and input generation are available in the CHARMM-GUI Nanomaterial Modeler. As a limitation, deviations in mechanical properties vary and are comparable to DFT methods. We discuss the incorporation of reactivity and features of the electronic structure to expand the range of applications and further increase the accuracy.
Kanhaiya, Krishan (ORCID:0000000236222655)↗
Microgravity fluid physics research in the Space Station Freedom era
Microgravity fluid physics covers an exciting range of established and potential fields of scientific research. Areas in which the Microgravity Science and Applications Division of NASA's Office of Space Science and Applications is currently supporting research include: multiphase flow and phase change heat transfer, behavior of granular media and colloids; and interface dynamics, morphological stability, and contact line phenomena. As they contribute to our knowledge of fluid behavior, advances in these areas will enhance our understanding of materials processing on Earth and in space, and will contribute to technologies as diverse as chemical extraction, the prediction of soil behavior in earthquakes, and the production of oil reservoirs. NASA' s primary platform for research in microgravity fluid physics will soon be the Fluid Physics/Dynamics Facility on Space Station Freedom. This facility shares a rack for control and utilities with the Modular Combustion Facility, and has one rack for experiment-unique instruments. It is planned to change out the content of the experiment-unique rack at intervals on the order of one year. In order to obtain a maximum return on the operation of the facility during these intervals, the research community must carefully plan and coordinate an effort that brings the efforts of many investigators to bear on problems of particular importance. NASA is currently working with the community to identify research areas in which microgravity can make a unique and valuable contribution, and to build a balanced program of research around these areas or thrusts. Selections will soon be made from our first solicitation for research in fluid dynamics and transport phenomena. These solicitations will build the research community that will make Space Station Freedom a catalyst for scientific and technological discovery, and offer U.S. scientists in many disciplines a unique opportunity to participate in space science.
Carpenter, Bradley M.↗
Recent advances in machine learning towards multiscale soft materials design
The multiscale design of soft materials requires an ensemble of computational techniques spanning quantum-chemistry to molecular dynamics to continuum modeling. The recent emergence of machine-learning (ML) and modern optimization algorithms has accelerated material property prediction, as well as stimulated the development of hybrid ML/molecular modeling methodologies capable of providing physical insights unobtainable from purely physics-based modeling and intuition. Such hybrid techniques also have important ramifications for the ML-enhanced interpretation of results from simulations and experiments alike. Leveraging ML techniques for the design of chemical or morphological structures based on a target property or functionality represents an exciting goal for the general area of soft materials, including polymers, liquid crystals, colloids, or biomolecules, to name a few representative classes of systems. Furthermore, we provide a perspective on recent work using ML techniques of relevance for the multiscale design of soft materials and outline potential future directions of interest to the soft materials community.
36 MATERIALS SCIENCE↗
Physics of Hard Spheres Experiment: Significant and Quantitative Findings Made
Direct examination of atomic interactions is difficult. One powerful approach to visualizing atomic interactions is to study near-index-matched colloidal dispersions of microscopic plastic spheres, which can be probed by visible light. Such spheres interact through hydrodynamic and Brownian forces, but they feel no direct force before an infinite repulsion at contact. Through the microgravity flight of the Physics of Hard Spheres Experiment (PHaSE), researchers have sought a more complete understanding of the entropically driven disorder-order transition in hard-sphere colloidal dispersions. The experiment was conceived by Professors Paul M. Chaikin and William B. Russel of Princeton University. Microgravity was required because, on Earth, index-matched colloidal dispersions often cannot be density matched, resulting in significant settling over the crystallization period. This settling makes them a poor model of the equilibrium atomic system, where the effect of gravity is truly negligible. For this purpose, a customized light-scattering instrument was designed, built, and flown by the NASA Glenn Research Center at Lewis Field on the space shuttle (shuttle missions STS 83 and STS 94). This instrument performed both static and dynamic light scattering, with sample oscillation for determining rheological properties. Scattered light from a 532- nm laser was recorded either by a 10-bit charge-coupled discharge (CCD) camera from a concentric screen covering angles of 0 to 60 or by sensitive avalanche photodiode detectors, which convert the photons into binary data from which two correlators compute autocorrelation functions. The sample cell was driven by a direct-current servomotor to allow sinusoidal oscillation for the measurement of rheological properties. Significant microgravity research findings include the observation of beautiful dendritic crystals, the crystallization of a "glassy phase" sample in microgravity that did not crystallize for over 1 year in 1g (Earth's gravity), and the emergence of face-centered-cubic (FCC) crystals late in the coarsening process (as small crystallites lost particles to the slow ripening of large crystallites). Significant quantitative findings from the microgravity experiments have been developed describing complex interactions among crystallites during the growth process, as concentration fields overlap in the surrounding disordered phase. Time-resolved Bragg scattering under microgravity captures one effect of these interactions quite conclusively for the sample at a volume fraction of 0.528. From the earliest time until the sample is almost fully crystalline, the size and overall crystallinity grow monotonically, but the number of crystallites per unit volume (number density) falls. Apparently nucleation is slower than the loss of crystallites because of the transfer of particles from small to large crystals. Thus, coarsening occurs simultaneously with growth, rather than following the completion of nucleation and growth as is generally assumed. In the same sample, an interesting signature appears in the apparent number density of crystallites and the volume fraction within the crystallites shortly before full crystallinity is reached. A brief upturn in both indicates the creation of more domains of the size of the average crystallite simultaneous with the compression of the crystallites. Only the emergence of dendritic arms offers a reasonable explanation. The arms would be "seen" by the light scattering as separate domains whose smaller radii of curvature would compress the interior phase. In fiscal year 1999, numerous papers, a doctoral dissertation, and the PHaSE final report were produced. Although this flight project has been completed, plans are in place for a follow-on colloid experiment by Chaikin and Russel that employs a light microscope within Glenn's Fluids and Combustion Facility on the International Space Station. PHaSE is providing us with a deeper understanding of the nure of phase transitions. The knowledge derived has added to the understanding of condensed matter. In addition, the burgeoning study of the dynamics of colloidal self-assembly may lead to the development of a range of photonic materials that control the desirable properties of light. Thus, applications of ordered colloidal structures include not only ultrastructure ceramics, but also photonic crystals and photothermal nanosecond light-switching devices. Industries dealing with semiconductors, electro-optics, ceramics, and composites stand to benefit from such advancements.
Doherty, Michael P.↗