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All sourcesNASA NTRSDOE OSTI
DOE OSTI2020

Lattice Physics Calculations Using the Embedded Self-Shielding Method in Polaris, Part I: Methods and Implementation

Polaris is a 2-dimensional multigroup lattice physics capability in the SCALE code system for the analysis of light water reactor fuel designs. The goal of light water reactor lattice physics codes is to generate few-group homogenized cross sections for downstream full-core nodal diffusion calculations. Additionally, lattice physics calculations contain three primary components: the cross section processing calculation, the 2D transport calculation, and the depletion calculation. This paper summarizes the calculational methods and their implementation into Polaris, with an emphasis on implementation of the embedded self-shielding method. The accuracy of the embedded self-shielding method depends on the procedure used to generate self-shielding factors on the multigroup library. Numerical benchmarks calculations reveal that the accuracy of Polaris eigenvalue predictions is enhanced by (1) using heterogeneous unit cell models to generate the self-shielding factors on the library and (2) using self-shielding factors for within-group scattering cross section.

22 GENERAL STUDIES OF NUCLEAR REACTORS↗
DOE OSTI2013

Transport properties in AlInSb/InAsSb heterostructures

Based on theoretical studies of transport properties in InAsSb-based quantum well heterostructures, we propose a material design for InAsSb quantum well with AlInSb barrier. Variation of electron mobility and two-dimensional electron gas concentration in Al{sub y}In{sub 1−y}Sb/InAs{sub 1−x}Sb{sub x} heterostructures over the compositional range of which InAsSb is fully strained to AlInSb are investigated, where impact from dislocation scattering could be minimized. In comparison with InAs and InSb based quantum well heterostructures, InAsSb is advantageous in achieving the highest electron mobility despite of alloy disorder scattering. The maximum mobility of 37 000 cm{sup 2}/V s is attainable in 15 nm InAs{sub 0.2}Sb{sub 0.8} quantum well with Al{sub 0.24}In{sub 0.76}Sb barrier and there is great potential for further improvement. Our InAsSb based quantum well heterostructure is proved to be a robust structure for high-speed applications.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Relating reconnection rate, exhaust structure and effective resistivity

The magnetic reconnection structure consists of a central diffusion region (CDR) and a cone or wedge shaped reconnection exhaust containing accelerated plasma flows and electromagnetic fluctuations. We predict here the relationship among the exhaust half-cone angle (θ{sub e}), the half width (w) of the CDR, the outflow velocity V{sub o}, and the effective resistivity (η{sub eff}), which includes the effects of all the nonideal terms in the generalized Ohm's law. The effective resistivity is defined as the ratio of reconnection electric field E{sub rec} to the current density J{sub y} at the X point and it essentially represents the loss of momentum from the current-carrying plasma particles due to scattering by waves, their inertia or outflux from the CDR. The relation is checked against relevant results previously reported from laboratory experiments, space observations, and simulations, showing excellent agreement. The relation can be used for estimating the ad-hoc effective resistivity often used in magnetohydrodynamic modeling of reconnection.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2023

A flexible gyro-fluid system of equations

Gyro-fluid equations are velocity space moments of the gyrokinetic equations. Special gyro-Landau-fluid closures have been developed that include the damping due to kinetic resonances by fitting to the collisionless local plasma response functions. This damping allows for accurate linear eigenmodes to be computed with a relatively low number of velocity space moments compared to the number of velocity quadrature points in gyrokinetic codes. However, none of the published gyro-Landau-fluid closure schemes considers the Onsager symmetries of the resulting quasi-linear fluxes as a constraint. Onsager symmetry guarantees that the matrix of diffusivities is positive definite, an important property for the numerical stability of a transport solver. A two-parameter real closure for improving the accuracy of low-resolution gyro-fluid equations, which preserves the Onsager symmetry and allows higher velocity space moments, is presented in this paper. The new linear gyro-fluid system (GFS) is used to extend the TGLF quasi-linear transport model so that it can compute the energy and momentum fluxes due to parallel magnetic fluctuations, completing the transport matrix. The GFS equations do not use a bounce average approximation. The GFS equations are fully electromagnetic with general flux surface magnetic geometry, pitch angle scattering for electron collisions, and subsonic equilibrium toroidal rotation. Using GFS eigenmodes in the quasi-linear TGLF model will be shown to yield a more accurate match to fluxes computed by CGYRO turbulence simulations. In conclusion, prospects for future applications of a quasi-linear theory to new plasma transport regimes and magnetic confinement devices in addition to tokamaks are opened by the flexibility of the GFS eigensolver.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2015

Structure and dynamics of POPC bilayers in water solutions of room temperature ionic liquids

Molecular dynamics simulations in the NPT ensemble have been carried out to investigate the effect of two room temperature ionic liquids (RTILs), on stacks of phospholipid bilayers in water. We consider RTIL compounds consisting of chloride ([bmim][Cl]) and hexafluorophosphate ([bmim][PF{sub 6}]) salts of the 1-buthyl-3-methylimidazolium ([bmim]{sup +}) cation, while the phospholipid bilayer is made of 1-palmitoyl-2-oleoyl-sn-glycero-3-phosphocholine (POPC). Our investigations focus on structural and dynamical properties of phospholipid and water molecules that could be probed by inelastic and quasi-elastic neutron scattering measurements. The results confirm the fast incorporation of [bmim]{sup +} into the lipid phase already observed in previous simulations, driven by the Coulomb attraction of the cation for the most electronegative oxygens in the POPC head group and by sizeable dispersion forces binding the neutral hydrocarbon tails of [bmim]{sup +} and of POPC. The [bmim]{sup +} absorption into the bilayer favours the penetration of water into POPC, causes a slight but systematic thinning of the bilayer, and further stabilises hydrogen bonds at the lipid/water interface that already in pure samples (no RTIL) display a lifetime much longer than in bulk water. On the other hand, the effect of RTILs on the diffusion constant of POPC (D{sub POPC}) does not reveal a clearly identifiable trend, since D{sub POPC} increases upon addition of [bmim][Cl] and decreases in the [bmim][PF{sub 6}] case. Moreover, because of screening, the electrostatic signature of each bilayer is only moderately affected by the addition of RTIL ions in solution. The analysis of long wavelength fluctuations of the bilayers shows that RTIL sorption causes a general decrease of the lipid/water interfacial tension and bending rigidity, pointing to the destabilizing effect of RTILs on lipid bilayers.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗
DOE OSTI2024

In situ counter-diffusion crystallization and long-term crystal preservation in microfluidic fixed targets for serial crystallography

Compared with batch and vapor diffusion methods, counter diffusion can generate larger and higher-quality protein crystals yielding improved diffraction data and higher-resolution structures. Typically, counter-diffusion experiments are conducted in elongated chambers, such as glass capillaries, and the crystals are either directly measured in the capillary or extracted and mounted at the X-ray beamline. Despite the advantages of counter-diffusion protein crystallization, there are few fixed-target devices that utilize counter diffusion for crystallization. In this article, different designs of user-friendly counter-diffusion chambers are presented which can be used to grow large protein crystals in a 2D polymer microfluidic fixed-target chip. Methods for rapid chip fabrication using commercially available thin-film materials such as Mylar, propylene and Kapton are also detailed. Rules of thumb are provided to tune the nucleation and crystal growth to meet users' needs while minimizing sample consumption. These designs provide a reliable approach to forming large crystals and maintaining their hydration for weeks and even months. This allows ample time to grow, select and preserve the best crystal batches before X-ray beam time. Importantly, the fixed-target microfluidic chip has a low background scatter and can be directly used at beamlines without any crystal handling, enabling crystal quality to be preserved. The approach is demonstrated with serial diffraction of photoactive yellow protein, yielding 1.32 Å resolution at room temperature. Fabrication of this standard microfluidic chip with commercially available thin films greatly simplifies fabrication and provides enhanced stability under vacuum. These advances will further broaden microfluidic fixed-target utilization by crystallographers.

Liu, Zhongrui↗
DOE OSTI2021

Reimagining full wave rf quasilinear theory in a tokamak

The velocity dependent resonant interaction of particles with applied radio frequency (rf) waves during heating and current drive in the presence of pitch angle scattering collisions gives rise to narrow collisional velocity space boundary layers that dramatically enhance the role of collisions as recently shown by Catto (J. Plasma Phys., vol. 86, 815860302, 2020). The behavior is a generalization of the narrow collisional boundary layer that forms during Landau damping as found by Johnston (Phys. Fluids, vol. 14, 1971, pp. 2719-2726) and Auerbach (Phys. Fluids, vol. 20, 1977, pp. 1836-1844). For a wave of parallel wave number k|| interacting with weakly collisional plasma species of collision frequency ν and thermal speed vth , the effective collision frequency becomes of order ν(k_||v_th /ν)^2/3>> ν . The narrow boundary layers that arise because of the diffusive nature of the collisions allows a physically meaningful wave-particle interaction time to be defined that is the inverse of this effective collision frequency. The collisionality implied by the narrow boundary layer results in changes in the standard quasilinear treatment of applied rf fields in tokamaks while remaining consistent with causality. These changes occur because successive poloidal interactions with the rf are correlated in tokamak geometry and because the resonant velocity space dependent interactions are controlled by the spatial and temporal behavior of the perturbed full wave fields rather than just the spatially local Landau and Doppler shifted cyclotron wave-particle resonance condition associated with unperturbed motion of the particles. The correlation of successive poloidal circuits of the tokamak leads to the appearance in the quasilinear operator of transit averaged resonance conditions localized in velocity space boundary layers that maintain negative definite entropy production.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗
DOE OSTI2019

In-situ observation of an unusual phase transformation pathway with Guinier-Preston zone-like precipitates in Zr-based bulk metallic glasses

The pathway of amorphous-to-crystalline phase transformation in Zr 52.5 Cu 17.9 Ni 14.6 Al 10 Ti 5 bulk metallic glasses was studied using a suite of in-situ techniques. Multi-scale structure evidence reveals a five-stage pathway, analogous to the non-equilibrium transformation process with Guinier-Preston zones during aging in precipitation-hardened alloys, by the following sequence upon isothermal annealing the alloy in the supercooled liquid region: polyamorphous phase transition, chemical phase separation, the formation of a poorly-ordered metastable phase, and the formation of a final crystalline product. The changeable incubation periods at different annealing temperatures, and the abrupt multi-scale structure changes, as well as a latent heat release in the calorimetric measurements, support the first-order nature of the phase transformation at early stages. The structure evolution in real-space indicates that the enhancement of cluster connectivity on the medium-range scale plays essential roles in the early stages of the phase transformation, while the interface-limited ordering dominates the later stages. The experimental results suggest the phase transformation pathway with "Guinier-Preston zone-like" precipitates accompanied by the kinematic development of core-shell structures of diffuse interfaces with order parameters gradients, enabling the step-by-step decrease of free energy of the alloy system during phase transformation, which might be a universal behavior for alloys with excellent glass-forming ability.

36 MATERIALS SCIENCE↗
DOE OSTI2023

Mechanism of enhanced critical fields and critical current densities of MgB2 wires with C/Dy$^{2}$O3 co-additions

A series of monofilamentary powder-in-tube MgB2 wires were fabricated with 2 mol. % C doping and co-additions of 0–3 wt. % Dy2O3. Irreversibility fields (μ0Hirr), upper critical fields (μ0Hc2), and transport critical currents were measured, and from these quantities, anisotropies (γ) and electronic diffusivities (Dπ,σ) were estimated. The addition of 1 wt. % Dy2O3 to already optimally C-doped MgB2 wires produced higher Hc2//ab, Hc2//c, and Hirr values at 4.2 K. In addition, the critical current density, Jc, increased with Dy2O3 concentration up to 1 wt. % where non-barrier Jc reached 4.35 × 104 A/cm2 at 4.2 K, 10 T. At higher temperatures, for example, 20 K and 5 T, co-additions of 2 mol. % C and 2 wt. % Dy2O3 improved non-barrier Jc by 40% and 93% compared to 2 and 3 mol. % C doping, respectively. On the other hand, measurements of Tc showed that C/Dy2O3 co-additions increase interband scattering rates at a lower rate than C doping does (assuming C doping levels giving similar levels of low-T μ0Hc2 increase as co-addition). Comparisons to a two-band model for μ0Hc2 in MgB2 allowed us to conclude that the increases in Hc2//ab, Hc2//c, and Hirr (as well as concomitant increases in high-field Jc) with Dy2O3 addition are consistent with increases primarily in intraband scattering. This suggests C/Dy2O3 co-addition to be a more promising candidate for improving non-barrier Jc of MgB2 at temperatures above 20 K.

36 MATERIALS SCIENCE↗
DOE OSTI2014

Optical properties of titanium dioxide nanotube arrays

We present experimental measurements and a theoretical analysis of the near UV to NIR optical properties of free standing titania nanotube arrays. An improved understanding of the optical physics of this type of nanostructure is important to several next generation solar energy conversion technologies. We measured the transmission, reflection, and absorption of the electromagnetic spectrum from 300 nm to 1000 nm (UV to NIR) of titania nanotube arrays. We measured the total, specular, and diffuse reflection and transmission using both single point detection and an integrating sphere spectrometer. We find that the transmission, but not the reflection, of light (UV to NIR) through the nanotube array is well-explained by classic geometric optics using an effective medium model taking into account the conical geometry of the nanotubes. For wavelengths shorter than ∼500 nm, we find the surprising result that the reflection coefficient for light incident on the open side of the nanotube array is greater than the reflection coefficient for light incident on the closed “floor” of the nanotube array. We consider theoretical models based on the eikonal approximation, photonic crystal band theory, and a statistical treatment of scattering to explain the observed data. We attribute the fact that light with wavelengths shorter than 500 nm is more highly reflected from the open than the closed tube side as being due to disorder scattering inside the nanotube array.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2016

V-T theory for the Self-Intermediate Scattering Function in a Monatomic Liquid

In V-T theory the atomic motion is harmonic vibrations in a liquid-specific potential energy valley, plus transits, which move the system rapidly among the multitude of such valleys. Here, in its first application to the self intermediate scattering function (SISF), V-T theory produced an accurate account of molecular dynamics (MD) data at all wave numbers q and time t. Recently, analysis of the mean square displacement (MSD) resolved a crossover behavior that was not observed in the SISF study. Our purpose here is to apply the more accurate MSD calibration to the SISF, and assess the results. We derive and discuss the theoretical equations for vibrational and transit contributions to the SISF. The time evolution is divided into three successive intervals: the vibrational interval when the vibrational contribution alone accurately accounts for the MD data; the crossover when the vibrational contribution saturates and the transit contribution becomes resolved; and the diffusive interval when the transit contribution alone accurately accounts for the MD data. Finally, the resulting theoretical error is extremely small at all q and t. V-T theory is compared to mode-coupling theories for the MSD and SISF, and to recent developments in Brownian motion experiments and theory.

75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND↗
DOE OSTI2012

Carrier Transport and Related Effects in Detectors of the Cryogenic Dark Matter Search

The Cryogenic Dark Matter Search (CDMS) is searching for weakly-interacting massive particles (WIMPS), which could explain the dark matter problem in cosmology and particle physics. By simultaneously measuring signals from deposited charge and the energy in nonequilibrium phonons created by particle interactions in intrinsic germanium crystals at a temperature of 40 mK, a signature response for each event is produced. This response, combined with phonon pulse-shape information, allows CDMS to actively discriminate candidate WIMP interactions with nuclei from electromagnetic radioactive background which interacts with electrons. The challenges associated with these techniques are unique. Carrier scattering is dominated by the spontaneous emission of Luke-Neganov phonons due to zeropoint fluctuations of the lattice ions. Drift fields are maintained at only a few V/cm, else these emitted phonons would dominate the phonons of the original interaction. The dominant systematic issues with CDMS detectors are due to the effects of space charge accumulation. It has been an open question how space charge accrues, and by which of several potential recombination and ionization processes. In this work, we have simulated the transport of electrons and holes in germanium under CDMS conditions. We have implemented both a traditional Monte Carlo technique based on carrier energy, followed later by a novel Monte Carlo algorithm with scattering rates defined and sampled by vector momentum. This vector-based method provides for a full anisotropic simulation of carrier transport including free-fight acceleration with an anisotropic mass, and anisotropic scattering rates. With knowledge of steady state carrier dynamics as a function of applied field, the results of our Monte Carlo simulations allow us to make a wide variety of predictions for energy dependent processes for both electrons and holes. Such processes include carrier capture by charged impurities, neutral impurities, static dipoles, and capture forming "anion" (D - /A + ) states. We also generate predictions for impact ionization of shallow impurities and of impact "neutralization" of D - /A + states. We use measurements of carrier capture performed on CDMS detectors to validate a plausible model for electron and hole capture due to neutral shallow impurities and their charged D - /A + states. This model, along with carrier drift and diffusion parameters from Monte Carlo simulation, can be used as the foundation for simulations of space charge evolution in CDMS detectors, simultaneously solving continuity equations with Poisson's equation.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗
DOE OSTI2026

Effects of Polymer Morphology on Solvent and Catalyst Accessibility during Polyethylene and Polystyrene Autoxidation

Efficient catalytic deconstruction of plastics requires facile solvent and catalyst access to polymer substrates to minimize mass transfer effects. Autoxidation using Co(II) acetate, Mn(II) acetate, and a radical carrier in acetic acid is a promising strategy to deconstruct mixed plastic waste, yet the role of polymer morphology in governing solvent and catalyst accessibility remains poorly understood. Here, in situ simultaneous small- and wide-angle X-ray scattering (SAXS/WAXS), complemented by X-ray fluorescence (XRF) imaging and high-pressure differential scanning calorimetry (DSC), were used to elucidate interactions between acetic acid, a Co/Mn catalyst solution, and semicrystalline polyethylene (PE) and amorphous polystyrene (PS) from room temperature to 160 °C. In PE, acetic acid and catalyst access were confined to amorphous regions and cryomilled particle interfaces at room temperature, while crystalline lamellae remained intact after soaking for up to 34 h. Increasing temperature enabled solvent uptake into PE, followed by solvent-assisted softening above 100 °C, and a modest melting-point depression that removed lamellar transport barriers upon melting. Conversely for PS, acetic acid penetrated the glassy polymer without inducing chain mobility until the glass transition was reached, above which the observed structural changes were consistent with enhanced segmental mobility which enabled bulk penetration. These results suggest that polymer morphology and thermally activated physical transitions arising from diffusion and polymer–solvent interactions can influence whether autoxidation of plastics is transport-limited or kinetically controlled, providing a framework for aligning reaction conditions with reaction outcomes.

09 BIOMASS FUELS↗
DOE OSTI2021

Mechanisms of Ti 3 Al precipitation in hcp α -Ti

Here, nucleation and growth of Ti3Al α( 2 ) ordered domains in alpha-Ti-Al-X alloys were characterised using a combination of transmission electron microscopy, atom probe tomography and small angle X-ray scattering. Model alloys based on Ti-7Al (wt.%) and containing O, V and Mo were aged at 550 °C for times up to 120d and the resulting precipitate dispersions were observed at intermediate points. Precipitates grew to around 30nm in size, with a volume fraction of 6-10% depending on tertiary solutes. Interstitial O was found to increase the equilibrium volume fraction of α 2 , while V and Mo showed relatively little influence. Addition of any of the solutes in this study, but most prominently Mo, was found to increase nucleation density and decrease precipitate size and possibly coarsening rate. Coarsening can be described by the Lifshitz-Slyozov-Wagner model, suggesting a matrix diffusion-controlled coarsening mechanism (rather than control by interfacial coherency). Solutionising temperature was found to affect nucleation number density with an activation energy of E f = 1.5 +/- 0.4 eV, supporting the hypothesis that vacancy concentration affects α 2 nucleation. The observation that all solutes increase nucleation number density is also consistent with a vacancy-controlled nucleation mechanism.

36 MATERIALS SCIENCE↗
DOE OSTI2021

Reimagining full wave rf quasilinear theory in a tokamak

The velocity dependent resonant interaction of particles with applied radiofrequency (rf) waves during heating and current drive in the presence of pitch angle scattering collisions gives rise to narrow collisional velocity space boundary layers that dramatically enhance the role of collisions as recently shown by Catto ( J. Plasma Phys. , vol. 86, 2020, 815860302). The behaviour is a generalization of the narrow collisional boundary layer that forms during Landau damping as found by Johnston ( Phys. Fluids , vol. 14, 1971, pp. 2719–2726) and Auerbach ( Phys. Fluids , vol. 20, 1977, pp. 1836–1844). For a wave of parallel wave number ${k_{||}}$ interacting with weakly collisional plasma species of collision frequency $\nu$ and thermal speed ${v_{\textrm{th}}}$ , the effective collision frequency becomes of order $\nu {({k_{||}}{v_{th}}/\nu )^{2/3}} \gg \nu $ . The narrow boundary layers that arise because of the diffusive nature of the collisions allow a physically meaningful wave–particle interaction time to be defined that is the inverse of this effective collision frequency. The collisionality implied by the narrow boundary layer results in changes in the standard quasilinear treatment of applied rf fields in tokamaks while remaining consistent with causality. These changes occur because successive poloidal interactions with the rf are correlated in tokamak geometry and because the resonant velocity space dependent interactions are controlled by the spatial and temporal behaviour of the perturbed full wave fields rather than just the spatially local Landau and Doppler shifted cyclotron wave–particle resonance condition associated with unperturbed motion of the particles. The correlation of successive poloidal circuits of the tokamak leads to the appearance in the quasilinear operator of transit averaged resonance conditions localized in velocity space boundary layers that maintain negative definite entropy production.

Physics↗
DOE OSTI2024

Substorm Driven Chorus Waves: Decay Timescales and Implications for Pulsating Aurora

Abstract Energetic electron precipitation (EEP) associated with pulsating aurora can transfer greater than 30 keV electrons from the outer radiation belt region into the upper atmosphere and can deplete atmospheric ozone via collisions that produce NOx and HOx molecules. Our knowledge of exactly how EEP occurs is incomplete. Previous studies have shown that pitch angle scattering between electrons and lower‐band chorus waves can cause pulsating aurora associated with EEP and that substorms play an important role. In this work, we quantify the timescale of chorus wave decay following substorms and compare that to previously determined timescales. We find that the chorus decay e‐folding time varies based on magnetic local time (MLT), magnetic latitude, and wave frequency. The shortest timescales occur for lower‐band chorus in the 21 to 9 MLT region and compares, within uncertainty, to the energetic pulsating aurora timescale of Troyer et al. (2022, https://doi.org/10.3389/fspas.2022.1032552 ) for energetic pulsating aurora. We are able to further support this connection by modeling our findings in a quasi‐linear diffusion simulation. These results provide observations of how chorus waves behave after substorms and add additional statistical evidence linking energetic pulsating aurora to substorm driven lower‐band chorus waves.

Troyer, Riley N.↗
DOE OSTI2013

Consideration of Grain Size Distribution in the Diffusion of Fission Gas to Grain Boundaries

We analyze the accumulation of fission gas on grain boundaries in a polycrystalline microstructure with a distribution of grain sizes. The diffusion equation is solved throughout the microstructure to evolve the gas concentration in space and time. Grain boundaries are treated as infinite sinks for the gas concentration, and we monitor the cumulative gas inventory on each grain boundary throughout time. We consider two important cases: first, a uniform initial distribution of gas concentration without gas production (correlating with post-irradiation annealing), and second, a constant gas production rate with no initial gas concentration (correlating with in-reactor conditions). The results show that a single-grain-size model, such as the Booth model, over predicts the gas accumulation on grain boundaries compared with a polycrystal with a grain size distribution. Also, a considerable degree of scatter, or variability, exists in the grain boundary gas accumulation when comparing all of the grain boundaries in the microstructure.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2022

Confinement-Driven Heterogeneous Benzene Crystallization in Silica Nanopores

Nanoconfinement alters the thermodynamics, dynamics, and kinetics of fluids hosted in nanoscale solid nanopores to an extent that depends on the characteristics of the confining space and the chemistry of the confined fluids. Confinement-induced alterations in the phase behavior of confined energetic fluids under high pressure or low temperature are highly relevant to subsurface and subsea phenomena such as fluid flow in porous media, hydrate formation and dissociation, and gas storage capacity. Although extensive efforts have been directed toward understanding the phase behavior of confined fluids, the role of solid-liquid interfaces in the phase transitions of organic liquids has not been resolved yet. Here, we explore the onset and growth of benzene crystallization confined in 6 nm sized SBA-15 silica nanopores in the temperature range 300-200 K using in situ extended range small-angle and wide-angle X-ray scattering (SAXS/WAXS) measurements and atomistic classical molecular dynamics (MD) simulations. The crystallization onset of confined benzene depresses to 265 K compared to the freezing point of bulk benzene ( ~278 K), followed by the continuous growth of the emerged crystals in the pore space with complete crystallization at 200 K. The orientation of the emerged benzene crystals is dominated by parallel (π-π stacking) and perpendicular (T-shape stacking) orientations along the cylindrical pore radius and pore length, respectively. The onset of benzene crystals occurs heterogeneously on the pore surface and grows continuously toward the pore center. Further, confined benzene undergoes a dynamical crossover from fragile to strong dynamics behavior, inferred from the rotational and translational diffusion. The insights provided by this study have significant implications for the phase transitions of confined organic liquids that are relevant to a wide range of applications in the biological, geological, environmental, and chemical fields.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗