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Chatterjee, Sourav

Publications and source records attributed to Chatterjee, Sourav.

13 records
All sourcesNASA NTRSDOE OSTI
DOE OSTI2024

Impact of grain boundary and surface diffusion on predicted fission gas bubble behavior and release in UO 2 fuel

In this work, we quantify the impact of grain boundary (GB) and surface diffusion on fission gas bubble evolution and fission gas release in UO 2 nuclear fuel using simulations with a hybrid phase field/cluster dynamics model. Here, we begin with a comprehensive literature review of uranium vacancy and xenon atom diffusivity in UO 2 through the bulk, along GBs, and along surfaces. In our model we represent fast GB and surface diffusion using a heterogeneous diffusivity that is a function of the order parameters that represent bubbles and grains. We find that the GB diffusivity directly impacts the rate of gas release via GB transport, and that the GB diffusivity is likely below 104 times the lower value from Olander and van Uffelen. We also find that the surface diffusivity impacts bubble coalescence and mobility, and that the bubble surface diffusivity is likely below 10 -4 times the value from Zhou and Olander.

11 NUCLEAR FUEL CYCLE AND FUEL MATERIALS↗
DOE OSTI2018

Silica–Conjugated Polymer Hybrid Fluorescent Nanoparticles: Preparation by Surface-Initiated Polymerization and Spectroscopic Studies

Organic/inorganic hybrid nanoscale materials possess fascinating optical, electronic, magnetic, and catalytic properties that are promising for a variety of practical applications. Such properties can be dramatically affected by the hierarchical structure and molecular organization in the nanomaterials. Herein, we employed surface-initiated Kumada catalyst-transfer polymerization to prepare hybrid materials consisting of shells of conjugated polymers (CPs)—polythiophene or poly(p-phenylene)—and their block copolymers covalently attached to the surface of silica nanoparticles. Because of the controlled chain-growth mechanism of surface-initiated polymerization, we obtained structurally well-defined CP blocks in the diblock copolymer shells, which produced distinct spectroscopic properties related to the intraparticle excitation energy transfer between the nanoscale polymer shell components, as well as the formation of interfacial exciplex states. Finally, the spectroscopic phenomena were further understood via time-resolved transient absorption spectroscopy studies. Overall, the surface-initiated polymerization provided an efficient tool to prepare structurally defined and highly stable organic polymer shell–inorganic core nanoparticles with tunable spectroscopic characteristics not achievable from corresponding single-component systems.

36 MATERIALS SCIENCE↗
DOE OSTI2017

Star Cluster Formation from Turbulent Clumps. I. The Fast Formation Limit

We investigate the formation and early evolution of star clusters, assuming that they form from a turbulent starless clump of a given mass bounded inside a parent self-gravitating molecular cloud characterized by a particular mass surface density. As a first step, we assume instantaneous star cluster formation and gas expulsion. We draw our initial conditions from observed properties of starless clumps. We follow the early evolution of the clusters up to 20 Myr, investigating the effects of different star formation efficiencies, primordial binary fractions and eccentricities, and primordial mass segregation levels. We investigate clumps with initial masses of M{sub cl}=3000 M{sub ⊙} embedded in ambient cloud environments with mass surface densities Σ{sub cloud}=0.1 and 1 g cm{sup −2}. We show that these models of fast star cluster formation result, in the fiducial case, in clusters that expand rapidly, even considering only the bound members. Clusters formed from higher Σ{sub cloud} environments tend to expand more quickly and thus are soon larger than clusters born from lower Σ{sub cloud} conditions. To form a young cluster of a given age, stellar mass, and mass surface density, these models need to assume a parent molecular clump that is many times denser, which is unrealistic compared to observed systems. We also show that, in these models, the initial binary properties are only slightly modified by interactions, meaning that the binary properties, e.g., at 20 Myr, are very similar to those at birth. With this study, we set up the foundation for future work, where we will investigate more realistic models of star formation compared to this instantaneous, baseline case.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2017

Dynamical Formation of Low-mass Merging Black Hole Binaries like GW151226

Using numerical models for star clusters spanning a wide range in ages and metallicities (Z) we study the masses of binary black holes (BBHs) produced dynamically and merging in the local universe ( z ≲ 0.2). After taking into account cosmological constraints on star formation rate and metallicity evolution, which realistically relate merger delay times obtained from models with merger redshifts, we show here for the first time that while old, metal-poor globular clusters can naturally produce merging BBHs with heavier components, as observed in GW150914, lower-mass BBHs like GW151226 are easily formed dynamically in younger, higher-metallicity clusters. More specifically, we show that the mass of GW151226 is well within 1 σ of the mass distribution obtained from our models for clusters with Z/Z{sub ⊙} ≳ 0.5. Indeed, dynamical formation of a system like GW151226 likely requires a cluster that is younger and has a higher metallicity than typical Galactic globular clusters. The LVT151012 system, if real, could have been created in any cluster with Z/Z{sub ⊙} ≲ 0.25. On the other hand, GW150914 is more massive (beyond 1 σ ) than typical BBHs from even the lowest-metallicity (Z/Z{sub ⊙} = 0.005) clusters we consider, but is within 2 σ of the intrinsic mass distribution from our cluster models with Z/Z{sub ⊙} ≲ 0.05; of course, detection biases also push the observed distributions toward higher masses.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

Polythiophene thin films by surface-initiated polymerization: Mechanistic and structural studies

The ability to control nanoscale morphology and molecular organization in organic semiconducting polymer thin films is an important prerequisite for enhancing the efficiency of organic thin-film devices including organic light-emitting and photovoltaic devices. The current “top-down” paradigm for making such devices is based on utilizing solution-based processing (e.g., spin-casting) of soluble semiconducting polymers. This approach typically provides only modest control over nanoscale molecular organization and polymer chain alignment. A promising alternative to using solutions of presynthesized semiconducting polymers pursues instead a “bottom-up” approach to prepare surface-grafted semiconducting polymer thin films by surface-initiated polymerization of small-molecule monomers. Herein, we describe the development of an efficient method to prepare polythiophene thin films utilizing surface-initiated Kumada catalyst transfer polymerization. In this study, we provided evidence that the surface-initiated polymerization occurs by the highly robust controlled (quasi-“living”) chain-growth mechanism. Further optimization of this method enabled reliable preparation of polythiophene thin films with thickness up to 100 nm. Extensive structural studies of the resulting thin films using X-ray and neutron scattering methods as well as ultraviolet photoemission spectroscopy revealed detailed information on molecular organization and the bulk morphology of the films, and enabled further optimization of the polymerization protocol. One of the remarkable findings was that surface-initiated polymerization delivers polymer thin films showing complex molecular organization, where polythiophene chains assemble into lateral crystalline domains of about 3.2 nm size, with individual polymer chains folded to form in-plane aligned and densely packed oligomeric segments (7-8 thiophene units per each segment) within each domain. Achieving such a complex mesoscale organization is virtually impossible with traditional methods relying on solution processing of presynthesized polymers. Another significant advantage of surface-confined polymer thin films is their remarkable stability toward organic solvents and other processing conditions. In addition to controlled bulk morphology, uniform molecular organization, and stability, a unique feature of the surface-initiated polymerization is that it can be used for the preparation of large-area uniformly nanopatterned polymer thin films. Lastly, this was demonstrated using a combination of particle lithography and surface-initiated polymerization. In general, surface-initiated polymerization is not limited to polythiophene but can be also expanded toward other classes of semiconducting polymers and copolymers.

36 MATERIALS SCIENCE↗
DOE OSTI2016

Dynamical formation of the GW150914 binary black hole

We explore the possibility that GW150914, the binary black hole (BBH) merger recently detected by Advanced LIGO, was formed by gravitational interactions in the core of a dense star cluster. Using models of globular clusters (GCs) with detailed N-body dynamics and stellar evolution, we show that a typical cluster with a mass of 3×10{sup 5}M{sub ⊙} to 6×10{sup 5}M{sub ⊙} is optimal for forming GW150914-like BBHs that will merge in the local universe. We identify the most likely dynamical processes for forming GW150914 in such a cluster, and we show that the detection of GW150914 is consistent with the masses and merger rates expected for BBHs from GCs. Our results show that dynamical processes provide a significant and well-understood pathway for forming BBH mergers in the local universe. Understanding the contribution of dynamics to the BBH merger problem is a critical step in unlocking the full potential of gravitational-wave astronomy.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

BLACK HOLE MERGERS AND BLUE STRAGGLERS FROM HIERARCHICAL TRIPLES FORMED IN GLOBULAR CLUSTERS

Hierarchical triple-star systems are expected to form frequently via close binary–binary encounters in the dense cores of globular clusters (GCs). In a sufficiently inclined triple, gravitational interactions between the inner and outer binary can cause large-amplitude oscillations in the eccentricity of the inner orbit (“Lidov–Kozai (LK) cycles”), which can lead to a collision and merger of the two inner components. In this paper we use Monte Carlo models of dense star clusters to identify all triple systems formed dynamically and we compute their evolution using a highly accurate three-body integrator which incorporates relativistic and tidal effects. We find that a large fraction of these triples evolve through a non-secular dynamical phase which can drive the inner binary to higher eccentricities than predicted by the standard secular perturbation theory (even including octupole-order terms). We place constraints on the importance of LK-induced mergers for producing: (i) gravitational wave sources detectable by Advanced LIGO (aLIGO), for triples with an inner pair of stellar black holes (BHs); and (ii) blue straggler stars, for triples with main-sequence-star components. We find a realistic aLIGO detection rate of BH mergers due to the LK mechanism of ∼1 yr{sup −1}, with about 20% of these having a finite eccentricity when they first chirp into the aLIGO frequency band. While rare, these events are likely to dominate among eccentric compact object inspirals that are potentially detectable by aLIGO. For blue stragglers, we find that the LK mechanism can contribute up to ∼10% of their total numbers in GCs.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2016

INSIDE-OUT PLANET FORMATION. III. PLANET–DISK INTERACTION AT THE DEAD ZONE INNER BOUNDARY

The Kepler mission has discovered more than 4000 exoplanet candidates. Many of them are in systems with tightly packed inner planets. Inside-out planet formation (IOPF) has been proposed as a scenario to explain these systems. It involves sequential in situ planet formation at the local pressure maximum of a retreating dead zone inner boundary (DZIB). Pebbles accumulate at this pressure trap, which builds up a pebble ring and then a planet. The planet is expected to grow in mass until it opens a gap, which helps to both truncate pebble accretion and also induce DZIB retreat that sets the location of formation of the next planet. This simple scenario may be modified if the planet undergoes significant migration from its formation location. Thus, planet–disk interactions play a crucial role in the IOPF scenario. Here we present numerical simulations that first assess the degree of migration for planets of various masses that are forming at the DZIB of an active accretion disk, where the effective viscosity is undergoing a rapid increase in the radially inward direction. We find that torques exerted on the planet by the disk tend to trap the planet at a location very close to the initial pressure maximum where it formed. We then study gap opening by these planets to assess at what mass a significant gap is created. Finally, we present a simple model for DZIB retreat due to penetration of X-rays from the star to the disk midplane. Overall, these simulations help to quantify both the mass scale of first (“Vulcan”) planet formation and the orbital separation to the location of second planet formation.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2015

VULCAN PLANETS: INSIDE-OUT FORMATION OF THE INNERMOST SUPER-EARTHS

The compact multi-transiting systems discovered by Kepler challenge traditional planet formation theories. These fall into two broad classes: (1) formation further out followed by migration and (2) formation in situ from a disk of gas and planetesimals. In the former, an abundance of resonant chains is expected, which the Kepler data do not support. In the latter, required disk mass surface densities may be too high. A recently proposed mechanism hypothesizes that planets form in situ at the pressure trap associated with the dead-zone inner boundary (DZIB) where radially drifting ''pebbles'' accumulate. This scenario predicts planet masses (M{sub p} ) are set by the gap-opening process that then leads to DZIB retreat, followed by sequential, inside-out planet formation (IOPF). For typical disk accretion rates, IOPF predictions for M{sub p} , M{sub p} versus orbital radius r, and planet-planet separations are consistent with observed systems. Here we investigate the IOPF prediction for how the masses, M{sub p,} {sub 1}, of the innermost (''Vulcan'') planets vary with r. We show that for fiducial parameters, M {sub p,} {sub 1} ≅ 5.0(r/0.1 AU) M {sub ⊕}, independent of the disk's accretion rate at time of planet formation. Then, using Monte Carlo sampling of a population of these innermost planets, we test this predicted scaling against observed planet properties, allowing for intrinsic dispersions in planetary densities and Kepler's observational biases. These effects lead to a slightly shallower relation M{sub p,} {sub 1}∝r {sup 0.9} {sup ±} {sup 0.2}, which is consistent with M{sub p,} 1∝r {sup 0.7} {sup ±} {sup 0.2} of the observed Vulcans. The normalization of the relation constrains the gap-opening process, favoring relatively low viscosities in the inner dead zone.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2014

Inside-out planet formation

The compact multi-transiting planet systems discovered by Kepler challenge planet formation theories. Formation in situ from disks with radial mass surface density, Σ, profiles similar to the minimum mass solar nebula but boosted in normalization by factors ≳ 10 has been suggested. We propose that a more natural way to create these planets in the inner disk is formation sequentially from the inside-out via creation of successive gravitationally unstable rings fed from a continuous stream of small (∼cm-m size) 'pebbles', drifting inward via gas drag. Pebbles collect at the pressure maximum associated with the transition from a magnetorotational instability (MRI)-inactive ('dead zone') region to an inner MRI-active zone. A pebble ring builds up until it either becomes gravitationally unstable to form an ∼1 M {sub ⊕} planet directly or induces gradual planet formation via core accretion. The planet may undergo Type I migration into the active region, allowing a new pebble ring and planet to form behind it. Alternatively, if migration is inefficient, the planet may continue to accrete from the disk until it becomes massive enough to isolate itself from the accretion flow. A variety of densities may result depending on the relative importance of residual gas accretion as the planet approaches its isolation mass. The process can repeat with a new pebble ring gathering at the new pressure maximum associated with the retreating dead-zone boundary. Our simple analytical model for this scenario of inside-out planet formation yields planetary masses, relative mass scalings with orbital radius, and minimum orbital separations consistent with those seen by Kepler. It provides an explanation of how massive planets can form with tightly packed and well-aligned system architectures, starting from typical protoplanetary disk properties.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

MOCK OBSERVATIONS OF BLUE STRAGGLERS IN GLOBULAR CLUSTER MODELS

We created artificial color-magnitude diagrams of Monte Carlo dynamical models of globular clusters and then used observational methods to determine the number of blue stragglers in those clusters. We compared these blue stragglers to various cluster properties, mimicking work that has been done for blue stragglers in Milky Way globular clusters to determine the dominant formation mechanism(s) of this unusual stellar population. We find that a mass-based prescription for selecting blue stragglers will select approximately twice as many blue stragglers than a selection criterion that was developed for observations of real clusters. However, the two numbers of blue stragglers are well-correlated, so either selection criterion can be used to characterize the blue straggler population of a cluster. We confirm previous results that the simplified prescription for the evolution of a collision or merger product in the BSE code overestimates their lifetimes. We show that our model blue stragglers follow similar trends with cluster properties (core mass, binary fraction, total mass, collision rate) as the true Milky Way blue stragglers as long as we restrict ourselves to model clusters with an initial binary fraction higher than 5%. We also show that, in contrast to earlier work, the number of blue stragglers in the cluster core does have a weak dependence on the collisional parameter Γ in both our models and in Milky Way globular clusters.

79 ASTRONOMY AND ASTROPHYSICS↗
DOE OSTI2013

STELLAR COLLISIONS AND BLUE STRAGGLER STARS IN DENSE GLOBULAR CLUSTERS

Blue straggler stars (BSSs) are abundantly observed in all Galactic globular clusters (GGCs) where data exist. However, observations alone cannot reveal the relative importance of various formation channels or the typical formation times for this well-studied population of anomalous stars. Using a state-of-the-art Hénon-type Monte Carlo code that includes all relevant physical processes, we create 128 models with properties typical of the observed GGCs. These models include realistic numbers of single and binary stars, use observationally motivated initial conditions, and span large ranges in central density, concentration, binary fraction, and mass. Their properties can be directly compared with those of observed GGCs. We can easily identify the BSSs in our models and determine their formation channels and birth times. We find that for central densities above ∼10{sup 3} M{sub ☉} pc{sup –3}, the dominant formation channel is stellar collisions, while for lower density clusters, mass transfer in binaries provides a significant contribution (up to 60% in our models). The majority of these collisions are binary-mediated, occurring during three-body and four-body interactions. As a result, a strong correlation between the specific frequency of BSSs and the binary fraction in a cluster can be seen in our models. We find that the number of BSSs in the core shows only a weak correlation with the collision rate estimator Γ traditionally used by observers, in agreement with the latest Hubble Space Telescope Advanced Camera for Surveys data. Using an idealized 'full mixing' prescription for collision products, our models indicate that the BSSs observed today may have formed several Gyr ago. However, denser clusters tend to have younger (∼1 Gyr) BSSs.

79 ASTRONOMY AND ASTROPHYSICS↗