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DOE OSTI2022

Chemical transformations and transport phenomena at interfaces

Abstract Interfaces, the boundary that separates two or more chemical compositions and/or phases of matter, alters basic chemical and physical properties including the thermodynamics of selectivity, transition states, and pathways of chemical reactions, nucleation events and phase growth, and kinetic barriers and mechanisms for mass transport and heat transport. While progress has been made in advancing more interface‐sensitive experimental approaches, their interpretation requires new theoretical methods and models that in turn can further elaborate on the microscopic physics that make interfacial chemistry so unique compared to the bulk phase. In this review, we describe some of the most recent theoretical efforts in modeling interfaces, and what has been learned about the transport and chemical transformations that occur at the air–liquid and solid–liquid interfaces. This article is categorized under: Structure and Mechanism > Reaction Mechanisms and Catalysis Structure and Mechanism > Computational Materials Science Software > Quantum Chemistry Software > Simulation Methods

Hao, Hongxia↗

DOE OSTI2023

First-principles study of grain-boundary wetting in Fe-Σ5(013)[100] tilt boundary

Here, we report an ab-initio study of grain-boundary wetting (GBW) in three systems (Fe/Zn, Fe/Pb & Fe/Bi) on a Σ5(013)[100] tilt grain boundary. An energy-based approach is pursued and adapted to the study of liquid-metal/solid-metal interfaces. We provide a sound calculation of the wettability parameter S (i.e., defined as the minimum energy difference between the unbroken initial state and final state with liquid-metal/solid-metal interfaces). Solid/liquid interfaces are modelled by ab-initio molecular dynamics, also allowing a study of structural effects in the liquid phase near the solid interface. We show how surface energies for solid-metal/liquid-metal interfaces need a special treatment for the liquid-metal chemical potential due to the change in crystallinity near the interface. The computation of the wettability criterion for the three systems correctly predicts the GBW trend known experimentally for these systems. The computations are compared with small-scale TEM experiments on GBW of two systems (Fe/Pb and Fe/Bi) and it is shown to provide reasonable results. This approach offers new perspectives in predicting GBW trends across various systems.

36 MATERIALS SCIENCE↗

DOE OSTI2022

Identification of a quasi-liquid phase at solid–liquid interface

Abstract An understanding of solid–liquid interfaces is of great importance for fundamental research as well as industrial applications. However, it has been very challenging to directly image solid–liquid interfaces with high resolution, thus their structure and properties are often unknown. Here, we report a quasi-liquid phase between metal (In, Sn) nanoparticle surfaces and an aqueous solution observed using liquid cell transmission electron microscopy. Our real-time high-resolution imaging reveals a thin layer of liquid-like materials at the interfaces with the frequent appearance of small In nanoclusters. Such a quasi-liquid phase serves as an intermediate for the mass transport from the metal nanoparticle to the liquid. Density functional theory-molecular dynamics simulations demonstrate that the positive charges of In ions greatly contribute to the stabilization of the quasi-liquid phase on the metal surface.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2021

The ultrafast Kerr effect in anisotropic and dispersive media

The ultrafast optical Kerr effect (OKE) is widely used to investigate the structural dynamics and interactions of liquids, solutions, and solids by observing their intrinsic nonlinear temporal responses through nearly collinear four-wave mixing. Non-degenerate mixing schemes allow for background free detection and can provide information on the interplay between a material’s internal degrees of freedom. Here, we show a source of temporal dynamics in the OKE signal that is not reflective of the internal degrees of freedom but arises from a group index and momentum mismatch. It is observed in two-color experiments on condensed media with sizable spectral dispersion, a common property near an optical resonance. In particular, birefringence in crystalline solids is able to entirely change the character of the OKE signal via the off-diagonal tensor elements of the nonlinear susceptibility. We develop a detailed description of the phase-mismatched ultrafast OKE and show how to extract quantitative information on the spectrally resolved birefringence and group index from time-resolved experiments in one and two dimensions.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2024

Porous liquids: an integrated platform for gas storage and catalysis

Porous liquids (PLs) represent a new frontier in materials design, combining the unique features of fluidity in liquids and permanent porosity in solids. By engineering well-defined pores into liquids via designed structure modification techniques, the greatly improved free volume significantly enhances the gas transport and storage capability of PL sorbents. Triggered by the promising applications of PLs in gas separation, PLs are further explored in catalysis particularly to integrate the gas storage and catalytic transformation procedure. This emerging field has demonstrated promising progress to advance catalytic procedures using PLs as catalysts, with performance surpassing that of the pure liquid and porous host counterparts. In this perspective article, the recent discoveries and progress in the field of integrated gas storage and catalysis by leveraging the PL platforms will be summarized, particularly compared with the traditional homogeneous or heterogeneous catalytic procedures. The unique features of PLs endow them with combined merits from liquid and solid catalysts and beyond which will be illustrated first. This will be followed by the unique techniques being utilized to probe the porosity and active sites in PLs and the structural evolution during the catalytic procedures. The catalytic application of PLs will be divided by the reaction categories, including CO 2 -involving transformation, O 2 -involving reaction, H 2 S conversion, hydrogenation reaction, and non-gas involving cascade reactions. In each reaction type, the synthesis approaches and structure engineering techniques of PLs, structure characterization, catalytic performance evaluation, and reaction mechanism exploration will be discussed, highlighting the structure–performance relationship and the advancement benefiting from the unique features of PLs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS2003

Remote Radio Sounding Science for JIMO

Green, J. L.↗

DOE OSTI2022

ORNL_AISD_NiNb

This dataset describes the nickel-niobium solid solution binary alloy, where the two constituent elements nickel (Ni) and niobium (Nb) are randomly placed on an underlying crystal lattice. This dataset for nickel-niobium (Ni-Nb) alloys available includes the formation energy and bulk modulus for each crystal structure. Each atomic sample has a disordered phase which is obtained starting from an initial regular crystal structure of type body-centered cubic (BCC), face-centered cubic (FCC), or hexagonal compact packed (HCP). The geometry optimization ensures that all the alloy samples reached the equilibrium with negative formation energy. We perform geometry optimizations using the LAMMPS simulation package [1], a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. We utilized the embedded atom model (EAM) potential for Ni and Nb developed in a previous study [2]. The potential could describe behaviors of the liquid and solid phases of Ni-Nb alloy. The structural factors and angular distributions of three atoms are well-matched with X-ray and ab initio-based molecular dynamics data. We prepared the three different crystals with different initial lattice parameters (3.52 Ã… for FCC, 3.32 Ã… for BCC, and 3.5 Ã… for HCP). We performed energy minimization in two steps. Firstly, we minimized the structures with an isotropic unit cell to minimize the side effects from our arbitrary lattice parameters for all other compositions. Then, we applied geometry optimization with a triclinic (non-orthogonal) unit cell to fully minimize the stress components to calculate the elastic constants. In this procedure, we chose 10,000 as the maximum number of allowable steps aimed at obtaining fully relaxed atomic geometries. The dataset consists of three sets of crystal structures. The first set contains 46,086 irregular crystal structures, each of them with 54 atoms, obtained through optimization starting from a regular BCC crystal structure. The second set contains 24,543 irregular crystal structures, each of them with 32 atoms, obtained through optimization starting from a regular FCC crystal structure. The third set contains 39,303 irregular crystal structures, each of them with 48 atoms, obtained through optimization starting from a regular HCP crystal structure. The atomic configurations within each set span the possible compositional range. The three sets have been unified in a global dataset, which is extremely heterogeneous in terms of crystal structures, lattice volumes, and atomic configurations. Organization of files inside the dataset: the dataset contains three subdirectories called â€¢ BCC_opt â€¢ FCC_opt â€¢ HCP_opt based on the type of initial regular structure used to start the geometry optimization. Inside each of these folders, every atomic structure is identified by a string â€œA_B_Câ€, where A denotes the number of Nb in the system, B denotes index of structure with a given Nb number, and C denotes the total number of structures generated with a given Nb number. For each optimized crystal structure identified by the unique string of characters â€œA_B_Câ€, three files are provided: â€¢ A_B_C_opt.xyz: The optimized geometries in xyz format â€¢ A_B_C_opt.cfg: The optimized geometries in cfg format. It includes cell information and atomic energy, and forces calculated from LAMMPS. â€¢ A_B_C.elastic: Raw data of 21 elastic constants from LAMMPS output. â€¢ A_B_C.bulk: Calculated upper and lower bounds of bulk modulus and averaged one based on Voigt-Reuss-Hill approach from *.elastic. References: [1] A. P. Thompson, H. M. Aktulga, R. Berger, D. S. Bolintineanu, W. M. Brown, P. S. Crozier, P. J. in 't Veld, A. Kohlmeyer, S. G. Moore, T. D. Nguyen, R. Shan, M. J. Stevens, J. Tranchida, C. Trott, and S. J. Plimpton. LAMMPS - a flexible simulation tool for particle-based materials modeling at the atomic, meso, and continuum scales. Comp. Phys. Comm., 271:108171, 2022. [2] Y Zhang, R Ashcraft, MI Mendelev, CZ Wang, and KF Kelton. Experimental and molecular dynamics simulation study of structure of liquid and amorphous ni62nb38 alloy. The Journal of chemical physics, 145(20):204505, 2016.

36 MATERIALS SCIENCE↗

DOE OSTI2023

Solution Structure and Hydration Forces between Mica and Hydrophilic Versus Hydrophobic Surfaces

Solid-liquid interfaces are central to a range of interesting phenomena including catalysis, heterogeneous nucleation, water desalination, and biomolecular assembly. While three-dimensional Fast Force Mapping (3D FFM) has emerged as a technique for resolving interfacial solution structure at the molecular scale, key challenges for data interpretation persist, most notably regarding the influence of the probe on the measured structure. Using the mica-water system as a case study, we investigate the effect of hydrophilic and hydrophobic probes on interfacial solution structure measured by 3D FFM. Data from hydrophilic silicon-based probes are in good agreement with molecular dynamics simulations, wherein the innermost water molecules adsorb preferentially at the surface ditrigonal cavity sites followed by two subsequent hydration layers. In contrast, the hydrophobic carbon-based probes detect vertical oscillatory features, but do not show lateral patterning that matches the underlying mica lattice. At high ionic strength, up to six of these oscillatory features are observed extending 2 nm into the solution phase with an average spacing of 0.29 ± (0.04) nm. Further, we also determine that the repulsive hydration force between mica and the hydrophilic probe depends on the nature and concentration of ions in solution. Specifically, solutions with stronger ion-water and ion-ion interactions increase the interfacial viscosity, which results in a stronger repulsive hydration force as the probe approaches the surface. Based on these observations, we present a scheme for controlling the outcomes of particle attachment and aggregation by varying the solution conditions to tune the hydration force.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

NASA NTRS1999

Fundamental Studies of Solidification in Microgravity Using Real-Time X-Ray Microscopy

This research applies a state of the art X-ray Transmission Microscope, XTM, to image (with resolutions up to 3 micrometers) the solidification of metallic or semiconductor alloys in real-time. We have successfully imaged in real-time: interfacial morphologies, phase growth, coalescence, incorporation of phases into the growing interface, and the solute boundary layer in the liquid at the solid-liquid interface. We have also measured true local growth rates and can evaluate segregation structures in the solid; a form of in-situ metallography. During this study, the growth of secondary phase fibers and lamellae from eutectic and monotectic alloys have been imaged during solidification, in real-time, for the first time in bulk metal alloys. Current high resolution X-ray sources and high contrast X-ray detectors have advanced to allow systematic study of solidification dynamics and the resulting microstructure. We have employed a state-of-the-art sub-micron source with acceleration voltages of 10-100 kV to image solidification of metals. One useful strength of the XTM stems from the manner an image is formed. The radiographic image is a shadow formed by x-ray photons that are not absorbed as they pass through the specimen. Composition gradients within the specimen cause variations in absorption of the flux such that the final image represents a spatial integral of composition (or thickness). The ability to image these features in real-time enables more fundamental and detailed understanding of solidification dynamics than has previously been possible. Hence, application of this technique towards microgravity experiments will allow rigorous testing of critical solidification models.

Curreri, Peter A.↗

NASA NTRS1999

Project Description and Publications List for UAH CMMR

This research combines a state of the art X-ray Transmission Microscope, XTM, with a specially designed x-ray transparent horizontal Bridgman furnace to image (with resolutions up to 3 micrometers) the solidification of metal alloys in real-time. The objective is to obtain real-time dynamic data to provide direct measure of the solute profile in the liquid, phase coalescence and growth in the liquid, and the detailed interface morphology (e,g., dendrites and cells) during solidification. We are also enhancing the XTM data with precise solid-liquid interfacial temperature and the thermal gradient measurement techniques, and working on the application of this technology to the study of the fundamentals of solidification in microgravity. Over the last several years we have successfully imaged in real-time: interfacial-morphologies, phase growth, coalescence, incorporation of phases into the growing interface, and the solute boundary layer in the liquid at the solid-liquid interface. We have also measured true local growth rates and can evaluate segregation structures in the solid. Interfacial undercoolings are being measured either with a special Seebeck furnace or with micro-thermocouple arrays we are developing. These later techniques are presently being incorporated with the XTM furnace. This last year emphasized the investigation of the solute layer in the melt during solidification. Methods were developed to quantify the solute concentrations using x-ray absorption and to compare to predictions from simulations. In addition, work is being completed on a brass-board portable XTM that incorporates a vertical Bridgman furnace.

Kaukler, William F.↗

NASA NTRS2000

Slowly and Rapidly Propagating "Liquid Flames" in Gravitational Fields

We consider the combustion, in a gravitational field, of a heterogeneous powder mixture compressed into a solid sample, in which the high temperature ahead of the reaction zone destroys the solid, due, e.g. to melting of some of components of the mixture. Thus, a suspension is formed, consisting of a liquid bath containing solid or liquid particles. Processes such as heat and mass transfer as well as chemical reactions in the suspension determine the structure of the combustion wave and its propagation velocity. Under the influence of gravitational forces there is the possibility of relative motion of the liquid and solid. Previous theoretical analyses considered the rate of beat transfer between the solid and liquid phases to be sufficiently large that their two distinct temperatures rapidly equilibrated to a single temperature. In addition to this case, we also consider the case when the rate of heat transfer is not so large and the model involves the separate temperatures of the solid and liquid phases. We find that multiplicity of traveling wave structures is possible. In particular, in addition to a low velocity structure, which is essentially the same as that obtained from the one temperature description, we find a high velocity structure, which does not exist in the one temperature description, but rather depends on the fact that the solid and fluid temperatures differ from each other. Both structures can exist for the same parameter values in a given range. We describe the dependence of the combustion characteristics of the two structures on gravitational forces and other factors. In particular, we compare the characteristics in gravity and microgravity environments.

Shkadinsky, K. G.↗

NASA NTRS2004

Radio Sounding Techniques for the Galilean Icy Moons and their Jovian Magnetospheric Environment

Radio sounding of the Earth's topside ionosphere and magnetosphere is a proven technique from geospace missions such as the International Satellites for Ionospheric Studies (ISIS) and the Imager for Magnetopause-to-Aurora Global Exploration (IMAGE). Application of this technique to Jupiter's icy moons and the surrounding Jovian magnetosphere will provide unique remote sensing observations of the plasma and magnetic field environments and the subsurface conductivities, of Europa, Ganymede, and Callisto. Spatial structures of ionospheric plasma above the surfaces of the moons vary in response to magnetic-field perturbations from (1) magnetospheric plasma flows, (2) ionospheric currents from ionization of sputtered surface material, and (3) induced electric currents in salty subsurface oceans and from the plasma flows and ionospheric currents themselves. Radio sounding from 3 kHz to 10 MHz can provide the global electron densities necessary for the extraction of the oceanic current signals and supplements in-situ plasma and magnetic field measurements. While radio sounding requires high transmitter power for subsurface sounding, little power is needed to probe the electron density and magnetic field intensity near the spacecraft. For subsurface sounding, reflections occur at changes in the dielectric index, e.g., at the interfaces between two different phases of water or between water and soil. Variations in sub-surface conductivity of the icy moons can be investigated by radio sounding in the frequency range from 10 MHz to 50 MHz, allowing the determination of the presence of density and solid-liquid phase boundaries associated with oceans and related structures in overlying ice crusts. The detection of subsurface oceans underneath the icy crusts of the Jovian moons is one of the primary objectives of the Jupiter Icy Moons Orbiter (JIMO) mission. Preliminary modeling results show that return signals are clearly distinguishable be&een an ice crust with a thickness of 7 km on 1) an ocean and 2) a layer of bedrock. Knowledge of the ionospheric contributions to the time delay of the low-frequency subsurface radar is shown to be important in obtaining accurate depth information.

Green, James L.↗

DOE OSTI2023

Modulating the Mixing Gibbs Free Energy to Enhance Solid–Liquid Phase Separation for High–Performance Organic Solar Cells

Organic solar cells (OSC) feature a hierarchical structure with the electron donor/acceptor layer sandwiched by anode and cathode, which raises the importance of controlling the molecular crystal orientation, domain size, and vertical distribution to facilitate the charge collection at electrodes. However, the similar conjugated backbone of donor/acceptor material and fast film–formation kinetics have led to spinodal–decomposition–orientated phase separation that result in the film presenting an intimately mixed morphology and random molecular orientation. To solve the issue, the mixing Gibbs free energy–triggered solid–liquid phase separation during the film formation process is enhanced by solidifying one component and solvating the other based on a liquid additive. Following the liquid evaporation process, a favorable vertical distribution is obtained. Meanwhile, the prolonged solvation process enlarges the domain size and assists the molecules to diffuse and orient properly, enabling better exciton/charge dynamics during the power conversion processes. As a result, the fabricated devices exhibit a fill factor over 80% and an efficiency of 18.72%, which is one of the top efficiencies for binary OSCs. In conclusion, insights and a methodology is provided here to manipulate the organic donor/acceptor phase separation in terms of mixing Gibbs free energy.

14 SOLAR ENERGY↗

DOE OSTI2020

CP2K: An Electronic Structure and Molecular Dynamics Software Package - Quickstep: Efficient and Accurate Electronic Structure Calculations

CP2K is an open source electronic structure and molecular dynamics software package to perform atomistic simulations of solid-state, liquid, molecular and biological systems. It is especially aimed at massively-parallel and linear-scaling electronic structure methods and state-of-the-art ab-initio molecular dynamics simulations. Excellent performance for electronic structure calculations is achieved using novel algorithms implemented for modern high-performance computing systems. This review revisits the main capabilities of CP2K to perform efficient and accurate electronic structure simulations. The emphasis is put on density functional theory and multiple post-Hartree-Fock methods using the Gaussian and plane wave approach and its augmented all-electron extension. TDK has received funding from the European Research Council (ERC) under the European Union's Horizon 2020 research and innovation programme (grant agreement No. 716142). VRR has been supported by the Swiss National Science Foundation in the form of Ambizione grant No. PZ00P2 174227 and RZK by the Natural Sciences and Engineering Research Council of Canada (NSERC) through Discovery Grants (RGPIN-2016-0505). GKS and CJM are supported by the US Department of Energy, Office of Science, Office of Basic Energy Sciences, Division of Chemical Sciences, Geosciences, and Biosciences. UK based work was funded under the embedded CSE programme of the ARCHER UK National Supercomputing Service (http://www.archer.ac.uk), grants eCSE03-011, eCSE06-6, eCSE08-9, eCSE13-17 and the EPSRC (EP/P022235/1) grant “Surface and Interface Toolkit for the Materials Chemistry Community". Computational resources were provided by the Swiss National Supercomputing Centre (CSCS) and Compute Canada. The generous allocation of computing time on the FPGA-based supercomputer “Noctua" at PC2 is kindly acknowledged.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

DOE OSTI2020

Ultrafast solid-liquid intercalation enabled by targeted microwave energy delivery

In chemical reactions, the breaking and formation of chemical bonds usually need external energy to overcome the activation barriers. Conventional energy delivery transfers energy from heating sources via various media, hence losing efficiency and inducing side reactions. In contrast, microwave (MW) heating is known to be highly energy efficient through dipole interaction with polar media, but how exactly it transmits energy to initiate chemical reactions has been unknown. Here, we report a rigorous determination of energy delivery mechanisms underlying MW-enabled rapid hydrothermal synthesis, by monitoring the structure and temperature of all the involved components as solid-liquid intercalation reaction occurs using in situ synchrotron techniques. We reveal a hitherto unknown direct energy transmission between MW irradiation source and the targeted reactants, leading to greatly reduced energy waste, and so the ultrafast kinetics at low temperature. These findings open up new horizons for designing material synthesis reactions of high efficiency and precision.

36 MATERIALS SCIENCE↗

NASA NTRS1993

Thermal processing of omicron-terphenyl - A Raman study

Raman spectra from omicron-terphenyl sealed in glass capillary tubes were acquired over temperatures ranging from 233 to 343 K. Over this temperature range, omicron-terphenyl can exist in the solid-crystalline, molten, supercooled-liquid, and amorphous-glassy states. Representative structure-sensitive spectra are presented along with a qualitative description. The lattice spectral feature occurring at a Raman shift of 123/cm displays abrupt changes in profile and intensity as melting and glass transition occur. The intensity ratio of the C-C stretching 996/cm line and C-H stretching line at 1008/cm displays a change related to the transformation of the ordered-crystalline phase to the disordered-liquid or glassy state. At a Raman shift of 1162/cm the solid-crystalline state shows a splitting due to the effect of the crystal field. The possibility of using these structure-sensitive Raman characteristics for in situ diagnostics during materials processing is discussed.

Biswas, A.↗

DOE OSTI2022

A high-dimensional neural network potential for molecular dynamics simulations of condensed phase nickel and phase transitions

A high-dimensional neural network interatomic potential was developed and used in molecular dynamics simulations of condensed phase Ni and Ni systems with liquid–solid phase coexistence. The reference data set was generated by sampling the potential energy surface over a broad temperature-pressure domain using ab initio MD simulations to train a unified potential. Excellent agreement was achieved between bulk face-centered cubic nickel thermal expansion simulations and relevant experimental data. The same potential also yields accurate structures and diffusivities in the liquid state. The phase transition between liquid and solid phases was simulated using the two-phase interface method. The predicted melting point temperature is within a few kelvins of the literature value. Here, the general methodology could be applied to describe crystals with much more complex phase behaviors.

74 ATOMIC AND MOLECULAR PHYSICS↗

DOE OSTI2024

Multi-objective Bayesian active learning for MeV-ultrafast electron diffraction

Ultrafast electron diffraction using MeV energy beams(MeV-UED) has enabled unprecedented scientific opportunities in the study of ultrafast structural dynamics in a variety of gas, liquid and solid state systems. Broad scientific applications usually pose different requirements for electron probe properties. Due to the complex, nonlinear and correlated nature of accelerator systems, electron beam property optimization is a time-taking process and often relies on extensive hand-tuning by experienced human operators. Algorithm based efficient online tuning strategies are highly desired. Here, we demonstrate multi-objective Bayesian active learning for speeding up online beam tuning at the SLAC MeV-UED facility. The multi-objective Bayesian optimization algorithm was used for efficiently searching the parameter space and mapping out the Pareto Fronts which give the trade-offs between key beam properties. Such scheme enables an unprecedented overview of the global behavior of the experimental system and takes a significantly smaller number of measurements compared with traditional methods such as a grid scan. This methodology can be applied in other experimental scenarios that require simultaneously optimizing multiple objectives by explorations in high dimensional, nonlinear and correlated systems.

43 PARTICLE ACCELERATORS↗