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At least 1,297 records · Page 72

Missing Wedge Completion via Unsupervised Learning with Coordinate Networks

Cryogenic electron tomography (cryoET) is a powerful tool in structural biology, enabling detailed 3D imaging of biological specimens at a resolution of nanometers. Despite its potential, cryoET faces challenges such as the missing wedge problem, which limits reconstruction quality due to incomplete data collection angles. Recently, supervised deep learning methods leveraging convolutional neural networks (CNNs) have considerably addressed this issue; however, their pretraining requirements render them susceptible to inaccuracies and artifacts, particularly when representative training data is scarce. To overcome these limitations, we introduce a proof-of-concept unsupervised learning approach using coordinate networks (CNs) that optimizes network weights directly against input projections. This eliminates the need for pretraining, reducing reconstruction runtime by 3–20× compared to supervised methods. Our in silico results show improved shape completion and reduction of missing wedge artifacts, assessed through several voxel-based image quality metrics in real space and a novel directional Fourier Shell Correlation (FSC) metric. Our study illuminates benefits and considerations of both supervised and unsupervised approaches, guiding the development of improved reconstruction strategies.

42 ENGINEERING↗

THERMAL/STRUCTURAL ANALYSIS OF THE AXION QUANTUM METROLOGY CAVITY AND ITS COMPONENTS

This research was centered around maximizing the capability to cool dielectric material within a containment unit, or Photonic Band Gap (PBG) cavity, designed for detecting axion dark matter and identifying the unit’s thermal properties. There are multiple types of PBG cavities, but the latest version that axion researchers wish to use has been theorized to contain possible issues related to its thermal properties. Thermal conductivity is an issue with the dielectric material because it is made from alumina which is highly insulative. This is important since the research is being done in a cryogenic environment and the thermal noise affects the quantum bit used for detecting the axion to photon conversion process. Therefore, any improvements to this unit should be justified and implemented but are not entirely limited to thermal contact related aspects of PBG cavities. A prospect of using sapphire in place of alumina also exists, but this is a more expensive, less tested, and more elusive material to justify the creation of a full dielectric structure out of sapphire. Thermal aspects of the cavity were analyzed using finite element method (FEM) and an experiment designed to test different thermal joint materials. FEM was used to check the contraction of the cavity during cooling, the contact quality between the dielectric material and cavity wall, theheat flow rate through the assembly, and helps visualize the cavity’s reaction to different design changes. A simple comparison between thermal conductivity curves justified the usage of sapphire over alumina from a thermal property point of view. Thus, the method of experimentation had an additional dielectric material, sapphire, to test with and compare to alumina. The thermal test identified which material is best to use for a thermal joint but also simultaneously found the conductance of the joint and dielectric material as well as an estimate for what the temperature is inside the larger scale cavity since a thermometer cannot be placed inside the PBG when it cools. Initially, the cavity simulation was tested for structural deformation properties and stress distribution since it is made of copper which contracts heavily in comparison to most other materials. The reduction in volume of the cavity was less than anticipated which gave more room for a possible usage of a modified thermal joint for additional contact area and higher conductivity.

43 PARTICLE ACCELERATORS↗

Negative capacitance regime in antiferroelectric PbZrO 3

The potential of antiferroelectrics to exhibit a negative capacitance regime has been largely overlooked as all the attention focused on their polar counterparts, ferroelectrics. We use nonequilibrium first-principles-based molecular dynamics to probe a negative capacitance regime in prototypical antiferroelectric PbZrO 3 . Simulations predict that this antiferroelectric can exhibit a negative capacitance/susceptibility regime in response of polarization to an internal electric field, which is a superposition of applied and residual depolarizing fields. Consequently, the regime emerges when the polarization surface charge in the polar phase of antiferroelectric is not fully screened, as is often the case in thin films and nanostructures. The negative capacitance regime occurs below the Curie temperature and disappears in the paraelectric phase. We find that the time the material spends in the negative capacitance regime is proportional to the time needed to complete antipolar–polar (or its reverse) transition and shortens as the frequency of the applied field increases. Furthermore, a negative susceptibility value exhibits strong dependence on the quality of surface charge screening with the largest in magnitude values occurring in the vicinity of the transition into a negative capacitance regime.

36 MATERIALS SCIENCE↗

Guest Editorial Special Section on Advanced Medium-Voltage Power Electronics for Grid Interactive Applications

Medium-voltage power electronics (MVPE) plays essential roles in power grid modernization and links the MV distribution grid with low-voltage consumers and prosumers. Various MVPE devices, such as solid-state transformers or circuit breakers, inverter-based resources, power flow controllers, etc., bring the benefits of voltage conversion and power regulation in small footprint, power quality and efficiency improvements, and enhancements of grid controllability, flexibility, stability, and resilience. The MVPE also makes it possible for sustainable energy systems, such as solar/wind farms and energy storage generating facilities, to directly access to MV grids without multistage conversions. With their intrinsic intelligence and communications, MVPE enables many new smart grid functions and applications, e.g., dc interconnections and electric vehicle charging, which were not envisioned by traditional power grids otherwise. In addition, the integration of physical power processing units with cyber components forms a cyber-physical system, which is essential for long-term sustainability, development, and environmental preservation. Nonetheless, technical challenges on MVPE device reliability, scalable and efficient converter topologies, control stability, large-scale modeling and simulation, to name a few, need to be addressed and advanced to the next level. In conclusion, this Special Section on Advanced MV Power Electronics for Grid Interactive Applications in IEEE Transactions on Power Electronics (TPEL) provides an insight on some of the recent advances in MVPE and emerging challenges and potential solutions.

24 POWER TRANSMISSION AND DISTRIBUTION↗

Concept of circular-linear energy recovery accelerator to probe the energy frontier

Energy-frontier accelerators provide powerful tools performing high precision measurements confirming the fundamentals of the physics and broadening new research horizons. Such machines are either driven by circular or linear accelerators. The circular machines, having the centre-of-mass (CM) energy values reaching 200 GeV (for leptons) and above, experience beam energy loss and quality dilution, for example, due to synchrotron radiation, limiting the overall CM energy achievable and requiring a constant energy top-up to compensate the loss and the beam quality dilution. Linear colliders overcome these limitations, while the finite capabilities of generating high average current beams limits the luminosity. This is partially compensated by the quality of the colliding beams. In this work, we suggest a novel design of circular-linear accelerator based on the merging of the “non-emitting”, low-energy storage rings and energy recovery linear accelerators. We suggest using the recently considered dual-axis asymmetric cavities to enable the operation of such a system, and in particular the energy recovery from spent, high-intensity beams. The machine considered, under the scope of the SNOWMASS-2021 initiative, can be potentially used to reach ultimate energy frontiers in high-energy physics as well as to drive next generation light sources. The merging of circular and linear systems, and applications of dual axes cavities, should allow the maintaining of high beam quality, high luminosity, and high energy efficiency, while offering a flexible energy management and opening clear opportunity for reducing the running cost. We note that the numbers shown in the paper are for illustration purpose and can be improved further.

43 PARTICLE ACCELERATORS↗

15-minute Parker River gap-filled tide height and salinity data, PIE LTER, Plum Island Sound, MA (2014–2023), for ELM PFLOTRAN modeling

This dataset contains 15-minute tide height and salinity data from the Typha site along the Parker River, part of the Plum Island Ecosystems Long Term Ecological Research (PIE LTER) site in Plum Island Sound, Massachusetts (MA) 2014-2023. Tide height (in NAVD88) was compiled from measurements conducted at the mouth of Plum Island Sound and corrected for time lags. Gap-filling of missing periods were done by fitting tidal constituents to the time series. Salinity was measured (and is stored on ESS DIVE ) in 2022 and 2023 using HOBO U24-002 conductivity loggers. River discharge is the most important control on tidal river water salinity at the location (Vallino & Hopkinson, 1998). An artificial neural network was trained to predict river water salinity at the location using Parker River discharge (USGS station 01101000, Parker River at Byfield, MA) and gap-filled salinity observations from a long-term monitoring station ca. 3km downstream from the Typha site (LTER station ‘Middle Road’) as input variables to create continuous time series information. The data set was used in the spin up and simulations of a land surface model coupled to a biogeochemical reaction network (ELM PFLOTRAN) assessing impacts of hydrology and salinity input on methane fluxes in 2022 and 2023 (Sulman et al., 2024). Metadata files ELMPFLOTRAN_tide_salinity_dd.csv and ELMPFLOTRAN_tide_salinity_flmd.csv provide details on site location, data variables, and QA/QC methods .

54 ENVIRONMENTAL SCIENCES↗

Impact of light output on the timing resolution of organic glass scintillator bars in a dual-ended readout configuration

The effectiveness of detector system modeling and validation depends on the quality of characterization performed on the system. For nuclear nonproliferation applications, which require detectors to address complex and variable field conditions, access to accurate system models is essential. This study presents the timing characterization of organic glass scintillator bars used in an imaging system developed at the University of Michigan. 137 Cs and 60 Co gamma-ray sources were used to determine the coincidence time resolution as a function of measured light output for two Compton scatter events between two organic glass scintillator bars. Timing resolution for two events, each with light output ranging from 100 to 1100 keVee were characterized. The resulting data were fit to a parametric function that was validated to agree with experimental results within ±25 ps. Simulations were performed to establish appropriate calibration points for each organic scintillator, thereby ensuring accurate calibration of light output values during analysis. This work successfully characterized the light output dependence of the coincidence timing resolution of a pair of organic glass detectors for use in an imaging system. Depending on the amount of scintillation light output from the events, the full width at half maximum of the measured coincidence time resolution ranged from 653.2 ± 16.1 ps for low light yields, 100 keVee, to 121.0 ± 8.4 ps for higher yields at 1100 keVee. The insights obtained from the timing resolution behavior will allow for accurate simulation capabilities in future security and verification efforts using scatter-based imaging systems.

46 INSTRUMENTATION RELATED TO NUCLEAR SCIENCE AND ↗

Verification Testing For Solid-Element Material Models 11-19 in DYNA3D/ParaDyn

This technical report documents the creation and implementation of verification tests for solid-element material models 11 through 19 available in DYNA3D/ParaDyn. The verification tests covered all aspects of each material model, except for the Weibull distribution functionality in material models 15 and 19. General test cases were created to verify the elastic and plastic behavior of the material models. Other additional tests were developed to examine the intricacies of each material model. Each test involved the use a kinematic load case and specification of material parameters necessary to activate corresponding features of the material model. The load cases prescribed the full time history of the kinematic motion for the solid elements, and these loads are independent of the material model or element formulation. When possible, closed form solutions were then derived for each verification test in a continuum setting. The DYNA3D simulations for each test were carried out over a unit time interval, t ϵ [0, 1], and the as implemented DYNA3D response was compared to the closed form solutions evaluated at discrete points in time. A relative error measure was determined for each test to justify the proper implementation of the material model. The relative errors comparing the DYNA3D solution to the analytical solution were, in general, on the order of machine precision except where noted. This signifies the proper implementation of solid-element material models 11-19. In the development of these verification tests, six bugs were found and fixed in the source code. Additionally, this work generated eighteen DYNA3D input decks and answer extraction scripts in the DYNA3D/ParaDyn Software Quality Assurance test suite, which are comprised of a total of 285 solid-element tests. Testing for each material model utilizes two input decks and answer extraction scripts, where one focuses on the linear elastic response and the other examines the inelastic and remaining functionalities of the material model. In total, this work added 285 individual verification test problems in the DYNA3D/ParaDyn test suite.

42 ENGINEERING↗

Geomechanical properties of the Meletta sandstone - the high-temperature heat storage reservoir rock of DeepStor

The DeepStor project aims at storing excess heat at temperatures up to 140 °C in the depleted Leopoldshafen oil field at a depth of about 1300 m. In order to gain knowledge on the target horizons, the different layers of the Meletta sandstone, samples cored in a block retrieved in a quarry near Nussloch where the Meletta sandstone outcrops were studied. Several petrophysical properties were investigated including mineralogy, porosity, permeability, thermal conductivity, P- and S-wave velocities and quality factor. A mechanical study focused on compressive strength under uniaxial and triaxial stress conditions, tensile strength, critical pressure and stress-dependence of physical properties. Our results show that the Meletta sandstone is heterogeneous, anisotropic, mechanically weak, stress-sensitive and prone to water weakening. Petrophysical measurements on few Meletta sandstone cores retrieved in boreholes at about 1250 m depth showed that the outcrop samples are significantly less cohesive and weaker. Therefore, one should consider the Nussloch outcrop as a good reservoir analog only with great caution. Several models were applied to account for our experimental results on anisotropy, mechanical behavior and stress-dependence of the outcrop samples. Our study provides a valuable data set which can feed numerical models to simulate the behavior of the host formation during heat exchange operations in the DeepStor project.

Geomechanics↗

Floating solar panels on reservoirs impact phytoplankton populations: A modelling experiment

Floating solar photovoltaic (FPV) deployments are increasing globally as the switch to renewable energy intensifies, representing a considerable water surface transformation. FPV installations can potentially impact aquatic ecosystem function, either positively or negatively. However, these impacts are poorly resolved given the challenges of collecting empirical data for field or modelling experiments. In particular, there is limited evidence on the response of phytoplankton to changes in water body thermal dynamics and light climate with FPV. Given the importance of understanding phytoplankton biomass and species composition for managing ecosystem services, we use an uncertainty estimation approach to simulate the effect of FPV coverage and array siting location on a UK reservoir. FPV coverage was modified in 10% increments from a baseline with 0% coverage to 100% coverage for three different FPV array siting locations based on reservoir circulation patterns. Results showed that FPV coverage significantly impacted thermal properties, resulting in highly variable impacts on phytoplankton biomass and species composition. The impacts on phytoplankton were often dependent on array siting location as well as surface coverage. Changes to phytoplankton species composition were offset by the decrease in phytoplankton biomass associated with increasing FPV coverage. We identified that similar phytoplankton biomass reductions could be achieved with less FPV coverage by deploying the FPV array on the water body's faster-flowing area than the central or slower flowing areas. The difference in response dependent on siting location could be used to tailor phytoplankton management in water bodies. Simulation of water body-FPV interactions efficiently using an uncertainty approach is an essential tool to rapidly develop understanding and ultimately inform FPV developers and water body managers looking to minimise negative impacts and maximise co-benefits.

14 SOLAR ENERGY↗

Kinetic Growth of Multicomponent Microcompartment Shells

An important goal of systems and synthetic biology is to produce high value chemical species in large quantities. Microcompartments, which are protein nanoshells encapsulating catalytic enzyme cargo, could potentially function as tunable nanobioreactors inside and outside cells to generate these high value species. Modifying the morphology of microcompartments through genetic engineering of shell proteins is one viable strategy to tune cofactor and metabolite access to encapsulated enzymes. However, this is a difficult task without understanding how changing interactions between the many different types of shell proteins and enzymes affect microcompartment assembly and shape. Here, we use multiscale molecular dynamics and experimental data to describe assembly pathways available to microcompartments composed of multiple types of shell proteins with varied interactions. As the average interaction between the enzyme cargo and the multiple types of shell proteins is weakened, the shell assembly pathway transitions from (i) nucleating on the enzyme cargo to (ii) nucleating in the bulk and then binding the cargo as it grows to (iii) an empty shell. Atomistic simulations and experiments using the 1,2-propanediol utilization microcompartment system demonstrate that shell protein interactions are highly varied and consistent with our multicomponent, coarse-grained model. Furthermore, our results suggest that intrinsic bending angles control the size of these microcompartments. Altogether, our simulations and experiments provide guidance to control microcomparmtent size and assembly by modulating the interactions between shell proteins.

defects↗

MFNets: Multifidelity data-driven networks for Bayesian learning and prediction

This paper presents a multifidelity uncertainty quantification framework called MFNets. We seek to address three existing challenges that arise when experimental and simulation data from different sources are used to enhance statistical estimation and prediction with quantified uncertainty. Specifically, we demonstrate that MFNets can (1) fuse heterogeneous data sources arising from simulations with different parameterizations, e.g simulation models with different uncertain parameters or data sets collected under different environmental conditions; (2) encode known relationships among data sources to reduce data requirements; and (3) improve the robustness of existing multi-fidelity approaches to corrupted data. MFNets construct a network of latent variables (LVs) to facilitate the fusion of data from an ensemble of sources of varying credibility and cost. These LVs are posited as explanatory variables that provide the source of correlation in the observed data. Furthermore, MFNets provide a way to encode prior physical knowledge to enable efficient estimation of statistics and/or construction of surrogates via conditional independence relations on the LVs. We highlight the utility of our framework with a number of theoretical results which assess the quality of the posterior mean as a frequentist estimator and compare it to standard sampling approaches that use single fidelity, multilevel, and control variate Monte Carlo estimators. We also use the proposed framework to derive the Monte Carlo-based control variate estimator entirely from the use of Bayes rule and linear-Gaussian models -- to our knowledge the first such derivation. Finally, we demonstrate the ability to work with different uncertain parameters across different models.

97 MATHEMATICS AND COMPUTING↗

Dynamic consensus and extended high gain observers as a tool to achieve practical frequency synchronization in power systems under unknown time-varying power demand

In this paper, we consider the frequency synchronization problem in a network of lossless, connected, and network-reduced power system. Frequency synchronization is an important problem in power systems as frequency deviation can lead to degraded power quality, tripping of generators, etc. We present a load-estimator-based consensus algorithm in a network of fourth-order generator models that achieves practical frequency synchronization in the presence of unknown time-varying power demand. We do not assume that the demand is generated by a known model. We follow a multiple time-scale approach for the stability analysis. It is shown that synchronization is achieved for the case of constant power demand, by showing that the system is exponentially stable. Furthermore, for the case of time-varying power demand, we show the error trajectories are ultimately bounded, and the synchronization error is proportional to an upper bound on the derivative of the time-varying power demand. We simulate the controller performance on a four area network which is equivalent to the IEEE New England 39-Bus system.

42 ENGINEERING↗

Measured indoor PM2.5, black carbon, and oxidative potential before and after replacing gas with induction cooking in asthmatic households

Cooking is a major source of fine particulate matter (PM) in homes and evidence to date is inconclusive about the impact of cooking fuel on measures of residential PM exposure. The Cooking Energy and Ventilation Impacts on Children's Asthma (CEVICA) study measured cooking frequency, range hood use, indoor air quality (IAQ) and respiratory health indicators of children with asthma living in homes with gas stoves in California's San Joaquin Valley. Intensive measurements occurred over three 2-week intensive periods: at baseline and at the end of two consecutive 3-month study phases. Participants were randomly assigned to have their gas stoves replaced with electric induction at the start of Phase 1 or Phase 2. As part of the IAQ assessment, we collected particulate matter on Teflon filters using ultrasonic personal air samplers (UPAS). The filters were analyzed to quantify time-integrated PM 2.5 mass concentration, black carbon (BC) oxidative potential (OP). OP was measured using the SLF-OH assay, an acellular chemical assay that quantifies production of OH radicals in simulated lung fluid (SLF). Across all comparisons, PM 2.5 mass tended to be higher during gas cooking than induction electric cooking, although only one transition (Baseline to Phase 1) was statistically discernible at p<0.05. BC and mass-normalized OP showed no measurable differences across stove types or across phases. These preliminary findings suggest that stove fuel alone may not be the dominant determinant of indoor PM 2.5 concentrations in this sample, as previous studies have reported that indoor PM 2.5 during cooking can also be influenced by factors such as cooking practices, food and oil type, kitchen ventilation, and outdoor infiltration.

Lin, Zhuoying↗

Progress in extending high poloidal beta scenarios on DIII-D towards a steady-state fusion reactor and impact of energetic particles

To prepare for steady-state operation of future fusion reactors (e.g. the International Thermonuclear Experimental Reactor and China Fusion Engineering Test Reactor (CFETR)), experiments on DIII-D have extended the high poloidal beta ( β P ) scenario to reactor-relevant edge safety factor q 95 ~ 6.0, while maintaining a large-radius internal transport barrier (ITB) using negative magnetic shear. Excellent energy confinement quality ( H 98y2 > 1.5) is sustained at high normalized beta ( β N ~ 3.5). This high-performance ITB state with Greenwald density fraction near 100% and q min ≥ 3 is achieved with toroidal plasma rotation V tor ~ 0 at ρ ≥ 0.6. This is a key result for reactors expected to have low V tor . At high β P (≥1.9), large Shafranov shift can stabilize turbulence leading to a high confinement state with a low pedestal and an ITB. At lower β P (<1.9), negative magnetic shear in the plasma core contributes to turbulence suppression and can compensate for reduced Shafranov shift to continue to access a large-radius ITB and excellent confinement with low V tor , consistent with the results of gyrofluid transport simulations. These high- β P cases are characterized by weak/no Alfvén eigenmodes (a.e.) and classical fast-ion transport. At high density, the fast-ion deceleration time decreases and Δ β fast is lower; these reduce a.e. drive. The reverse-shear Alfvén eigenmodes are weaker or stable because the negative magnetic shear region is located at higher radius, away from the peaked fast-ion profile. Resistive wall modes can be a limitation at simultaneous high β N , low internal inductance, and low rotation. Analysis suggests that additional off-axis external current drive could provide a more stable path at reduced q 95 . Based on a DIII-D high- β P plasma with large-radius ITB, two scenarios are proposed for CFETR Q = 5 steady-state operation with ~1 GW fusion power: a lower-$l_i$($l_i$ ~ 0.66) and a higher-$l_i$($l_i$ ~ 0.75) case. Using a Landau closure model, multiple energetic particle (EP) effects on the a.e. stability are analyzed modifying the growth rate of the a.e.s triggered by the neutral-beam-injection EPs and alpha particles, although the stabilizing/destabilizing effect is weak for the cases analyzed. The stabilizing effects of the combined EP species β , energy, and density profile in CFETR need further investigation.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Dynamic Building Load Control to Facilitate High Penetration of Solar Photovoltaic Generation (Final Technical Report)

Solar photovoltaic (PV) resources are the most common form of distributed generation in residential and commercial customer premises within electric distribution networks. A higher penetration of PV generation in distribution circuits will impose challenges on maintaining service voltages within the range of industry standards, power quality, and power flow. Buildings consume 74% of the electricity produced in the United States, and a significant portion of the building load is dispatchable, making them responsive to electrical grid needs. Oak Ridge National Laboratory—in collaboration with Southern Company; the University of Tennessee, Knoxville; and the Georgia Institute of Technology—is examining the PV integration issues in distribution-level electrical grids and developing integrated demand-side control and communication systems to enable responsive loads. The proposed responsive loads mechanism performs renewable generation following to increase the penetration of solar PV within each feeder. The specific objectives of this project are to (1) examine distribution-level PV integration scenarios to understand requirements, (2) undertake an end-to-end simulation-based design of a distributed control strategy of loads geographically near the PV generation asset to minimize the effect on the distribution feeder, (3) deploy and demonstrate the control technology developed in partnership with utilities, and (4) perform a scalability analysis at the utility scale. This 3-year integrated project aims to develop, demonstrate, and validate demand-side control technology to enable increased the penetration of renewables while mitigating challenges that arise due to their intermittency. Activities in Budget Period (BP) 1 focused on a literature review and the formal design of a control system for integrating local distribution with generation and loads. The team used modeling and simulation to evaluate the impact of varying buildings loads, variable PV generation, and power flow dynamics on the distribution circuit. The dynamic models developed in BP 1 were used in BP 2 to develop a model-based control design and a test bed. The test bed has enabled the simulation-based testing and comparison of different control designs and formulations applied to different configurations of the distribution grid, PVs, and building loads. The control approaches developed in BP 2 were implemented in BP 3 in the form of hardware deployed at the Central Baptist Church (CBC) in Knoxville, Tennessee, for testing and evaluation. The outcome of this project was the development and demonstration of open-source, low-cost, low-touch sensing and control retrofits to distributed PV generation and building loads that, in a coordinated fashion, provide the load-shaping response needed to integrate high levels of renewable penetration. This research addresses the target metrics by dynamically controlling a load with solar generation variability to minimize the extent of two-way power flow, enhance reliability, facilitate high PV penetration (>100% of peak load in a line segment), and generate scalable software and hardware solutions adaptable to any penetration levels. The research and development activities are focused and designed to be impactful within the relevant 2020 targets time frame.An accurate open-source integration simulation framework for end-to-end control design was developed and deployed at the CBC facility for testing and evaluation. This final report provides a detailed review of the technical results achieved during this 3-year integrated project. A novel spectral analysis of PV data is demonstrated to derive the requirements of the control design. A detailed simulation-based analysis of PV integration at increasing penetration levels is presented using 1 year of PV data to demonstrate the impact on the distribution circuits. Two different control strategies were developed and demonstrated via simulation to track variable PV generation with adaptive load dispatch. The report concludes with a summary of accomplishments and recommendations for a path forward.

14 SOLAR ENERGY↗

BiInO 3 phases under asymmetric in-plane strain

Density functional theory is used to study the effect of asymmetric in-plane strain on various BiInO 3 phases. Structural relaxation is carried out to simulate the growth of coherently strained epitaxial films on (001) oriented orthorhombic perovskite substrates. The results are in particular analyzed with respect to commercially available substrates in order to assess the stabilization of new and fundamentally interesting BiInO 3 phases. We find that a pyroxene-like Pcca phase is energetically more favorable than the bulk-like Pna2 1 structure on standard cubic substrate materials, such as SrTiO 3 . However, the presence of imaginary phonon modes suggests that this phase is dynamically instable. The bulk-like structure instead is stable over a wide range of lattice in-plane strain, but coherent growth requires substrates with unusually large lattice parameters. We suggest the use of lanthanate substrates in order to produce high-quality thin films of the bulk phase.

36 MATERIALS SCIENCE↗

Self-Assembled Vesicles from Mixed Brush Nanoparticles in Solution

The self-assembly of binary polymer-grafted nanoparticles (NPs) in a selective solvent is investigated using coarse-grained simulations. Simulations are performed using theoretically informed Langevin dynamics (TILD), a particle-based method that employs a particle-to-mesh scheme to efficiently calculate the nonbonded interactions. Here, the particles are densely grafted with two immiscible polymers, A and B, that are permanently bound to the NP either at random grafting sites (random-grafted) or with all the A chains on one hemisphere of the NP and all the B chains on the other hemisphere (Janus-grafted). For NPs with random grafting, the polymers phase-separate on the surface of the NP to form Janus-type structures in dilute solution, even though some of the chains have to stretch around the particle to form the Janus structure. When the solvent quality is sufficiently poor for the solvophobic chains, the binary grafted NPs assemble into various structures, including double-walled vesicles. In particular, vesicles are formed when the solvophilic volume fraction is between 0.2 and 0.3, in a similar range to that required for vesicle formation in diblock copolymers in a selective solvent. For mixed-grafted NPs, there is considerable variation in the structure of each individual NP, but nevertheless, these NPs form ordered vesicles, similar to those formed by Janus-grafted NPs.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗