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Molecular dynamics simulation of sodium aluminosilicate glass structures and glass surface-water reactions using the reactive force field (ReaxFF)
Reactive potentials are increasingly used to study the properties of glasses and glass water reactions in a reactive molecular dynamics (MD) framework. In this study, we have simulated a ternary sodium aluminosilicate glass and investigated the initial stages of the glass surface-water reactions at 300 K using reactive force field (ReaxFF). On comparison of the simulated glass structures generated using ReaxFF and classical Buckingham potentials, our results show that the atomic density profiles calculated for the surface glass structures indicate a bond-angle distribution dependency. The atomic density profiles also show higher concentrations of non-bridging oxygens (NBOs) and sodium ions at the glass surface. Additionally, we present our results of formation of silanol species and the diffusion of water molecules at the glass surface using ReaxFF.
Finite-element model to predict roll-separation force and defects during rolling of U-10Mo alloys
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Using Neural Network Force Fields to Ascertain the Quality of Ab Initio Simulations of Liquid Water
Accurately simulating the properties of bulk water, despite the apparent simplicity of the molecule, is still a challenge. In order to fully understand and reproduce its complex phase diagram, it is necessary to perform simulations at the ab initio level, including quantum mechanical effects both for electrons and nuclei. This comes at a high computational cost, given that the structural and dynamical properties tend to require long timescales and large simulation cells. In this work, we evaluate the errors that density functional theory (DFT)-based simulations routinely incur into due time- and size-scale limitations. These errors are evaluated using neural-network-trained force fields that are accurate at the level of DFT methods. We compare different exchange and correlation potentials for properties of bulk water that require large timescales. Here we show that structural properties are less dependent on the system size and that dynamical properties such as the diffusion coefficient have a strong dependence on the simulation size and timescale. Our results facilitate comparisons of DFT-based simulation results with experiments and offer a path to discriminate between model and convergence errors in these simulations.
Liquid crystal self-assembly of upconversion nanorods enriched by depletion forces for mesostructured material preparation
Monodisperse rod-like colloidal particles are known for spontaneously forming both nematic and smectic liquid crystal phases, but their self-assembly was typically exploited from the fundamental soft condensed matter physics perspective. Here we demonstrate that depletion interactions, driven by non-adsorbing polymers like dextran and surfactants, can be used to enrich the self-organization of photon-upconversion nanorods into orientationally ordered nematic and smectic-like membrane colloidal superstructures. We study thermodynamic phase diagrams and demonstrate polarization-dependent photon upconversion exhibited by the ensuing composites, which arises from the superposition of unique properties of the solid nanostructures and the long-range ordering enabled by liquid crystalline self-organization. Finally, we discuss how our method of utilizing self-assembly due to the steric and electrostatic interactions, along with attractive depletion forces, can enable technological uses of lyotropic colloidal liquid crystals and mesostructured composite materials enabled by them, even when they are formed by anisotropic nanoparticles with relatively small aspect ratios.
Formation, characterization, and dynamics of onion-like carbon structures for electrical energy storage from nanodiamonds using reactive force fields
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Optical, ferroelectric, and piezoresponse force microscopy studies of pulsed laser deposited Aurivillius Bi₅FeTi₃O₁₅ thin films
Bi₅FeTi₃O₁₅ (BFTO) based Aurivillius ferroelectric thin films were fabricated on strontium ruthanate coated amorphous fused silica substrates using pulsed laser deposition technique. Optical, ferroelectric, and piezoresponse properties of these thin films were investigated. The estimated refractive index (n) and extinction coefficient (k) for these films were in the range from 2.40 to 2.59 and 0.012 to 0.19, respectively. The bandgap of the BFTO thin layers was estimated to be 2.88 eV. Domain switching and hysteresis loops of BFTO films were studied utilizing piezoresponse force microscopy (PFM). The measured apparent polarization (P{sub r}) and coercive field (E{sub c}) for the samples were 20 μC/cm² and 250 kV/cm, respectively. The amplitude and phase hysteresis curves obtained from PFM characterization reveal that these films can be switched below 5 V. These results suggest that BFTO in thin film form is a promising material for photo ferroelectric and optoelectronic devices applications.
Effect of polarization forces on carbon deposition on a non-spherical nanoparticle. Monte Carlo simulations [Effect of polarization forces on atom deposition on a non-spherical nanoparticle. Monte Carlo simulations]
Trajectories of a polarizable species (atoms or molecules) in the vicinity of a negatively charged nanoparticle (at a floating potential) are considered. The atoms are pulled into regions of strong electric field by polarization forces. The polarization increases the deposition rate of the atoms and molecules at the nanoparticle. The effect of the non-spherical shape of the nanoparticle is investigated by the Monte Carlo method. The shape of the non-spherical nanoparticle is approximated by an ellipsoid. The total deposition rate and its flux density distribution along the nanoparticle surface are calculated. As a result, it is shown that the flux density is not uniform along the surface. It is maximal at the nanoparticle tips.
Electromagnetic Casimir forces of parabolic cylinder and knife-edge geometries
An exact calculation of electromagnetic scattering from a perfectly conducting parabolic cylinder is employed to compute Casimir forces in several configurations. These include interactions between a parabolic cylinder and a plane, two parabolic cylinders, and a parabolic cylinder and an ordinary cylinder. To elucidate the effect of boundaries, special attention is focused on the 'knife-edge' limit in which the parabolic cylinder becomes a half-plane. Geometrical effects are illustrated by considering arbitrary rotations of a parabolic cylinder around its focal axis, and arbitrary translations perpendicular to this axis. A quite different geometrical arrangement is explored for the case of an ordinary cylinder placed in the interior of a parabolic cylinder. All of these results extend simply to nonzero temperatures.
Global topology of contact force networks: Insight into shear thickening suspensions
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Effects of Three-Nucleon Forces and Two-Body Currents on Gamow-Teller Strength
In this study, we optimize chiral interactions at next-to-next-to leading order to observables in two- and three-nucleon systems and compute Gamow-Teller transitions in 14 C and 22,24 O using consistent two-body currents. We compute spectra of the daughter nuclei 14 N and 22,24 F via an isospin-breaking coupled-cluster technique, with several predictions. The two-body currents reduce the Ikeda sum rule, corresponding to a quenching factor q 2 ≈0.84–0.92 of the axial-vector coupling. Finally, the half-life of 14 C depends on the energy of the first excited 1 + state, the three-nucleon force, and the two-body current.
Spatial organization of cellulose microfibrils and matrix polysaccharides in primary plant cell walls as imaged by multichannel atomic force microscopy
Summary We used atomic force microscopy ( AFM ), complemented with electron microscopy, to characterize the nanoscale and mesoscale structure of the outer (periclinal) cell wall of onion scale epidermis – a model system for relating wall structure to cell wall mechanics. The epidermal wall contains ~100 lamellae, each ~40 nm thick, containing 3.5‐nm wide cellulose microfibrils oriented in a common direction within a lamella but varying by ~30 to 90° between adjacent lamellae. The wall thus has a crossed polylamellate, not helicoidal, wall structure. Montages of high‐resolution AFM images of the newly deposited wall surface showed that single microfibrils merge into and out of short regions of microfibril bundles, thereby forming a reticulated network. Microfibril direction within a lamella did not change gradually or abruptly across the whole face of the cell, indicating continuity of the lamella across the outer wall. A layer of pectin at the wall surface obscured the underlying cellulose microfibrils when imaged by FESEM , but not by AFM . The AFM thus preferentially detects cellulose microfibrils by probing through the soft matrix in these hydrated walls. AFM ‐based nanomechanical maps revealed significant heterogeneity in cell wall stiffness and adhesiveness at the nm scale. By color coding and merging these maps, the spatial distribution of soft and rigid matrix polymers could be visualized in the context of the stiffer microfibrils. Without chemical extraction and dehydration, our results provide multiscale structural details of the primary cell wall in its near‐native state, with implications for microfibrils motions in different lamellae during uniaxial and biaxial extensions.
Kelvin probe force microscopy of metallic surfaces used in Casimir force measurements
Kelvin probe force microscopy at normal pressure was performed by two different groups on the same Au-coated planar sample used to measure the Casimir interaction in a sphere-plane geometry. The obtained voltage distribution was used to calculate the separation dependence of the electro static interaction Pres(D) in the configuration of the Casimir experiments. In the calculation it was assumed that the potential distribution in the sphere has the same statistical properties as the measured one, and that there are no correlation effects on the potential distributions due to the presence of the other surface. Furthermore it was assumed that the potential distribution would remain the same at low pressure. Within this framework, the calculated P res (D) does not explain the magnitude or the separation dependence of the difference ΔP(D) between the measured Casimir interaction and the one calculated using a Drude model for the electromagnetic response of Au. It is shown that P res (D) is more than one order of magnitude smaller and has a stronger separation dependence than ΔP(D).
Methodology and Application of Physical Security Effectiveness Based on Dynamic Force-on-Force Modeling
This report describes the research and development being performed at INL towards a dynamic modeling and simulation framework to enable physical security optimization at commercial nuclear power plants. The framework is based on the dynamic modeling tool EMRALD and is demonstrated for applications that can result in physical security optimization. Two main applications are presented: 1. Integrating FLEX portable equipment performance with FOF models of a plant’s physical security posture, and 2. Location optimization of bullet resistant enclosure. The generic framework for modeling FLEX portable equipment is described in detail, followed by a case study modeling an adversarial attack aimed at causing a radiological release by sabotaging the plant’s power supply and its ultimate heat sink capabilities at a hypothetical PWR. Two distinct FLEX deployment strategies, series and parallel, are modeled with distinct timelines. The results of the adversarial attack modeled in a commercial FOF tool, AVERT, are integrated with the FLEX deployment model in EMRALD. Monte Carlo simulation is used to model the distribution of the timeline in FLEX deployment strategies. Thermal-hydraulic analysis of FLEX performance is performed in RELAP5 and integrated with the EMRALD simulations to provide more realistic timelines in the models. The results demonstrate that, even in the extreme case of a successful adversarial attack, deployment of FLEX equipment can result in a significantly high likelihood of preventing radiological release. The modeling and simulation framework of integrating FLEX equipment with FOF models enables the NPPs to credit FLEX portable equipment in the plant security posture, resulting in an efficient and optimized physical security. The objective of location optimization of BRE is to determine the best location in the plant for a new BRE being planned by the plant to enhance their physical security effectiveness. The plant physical security FOF model is integrated with EMRALD that performs Monte Carlo simulation to run different attack scenarios and a discrete set of potential BRE locations. Sensitivity analysis is used to determine the most effective location for the BRE. The optimization approach can be extended to wide applications such as location optimization of remotely operated weapons and other strategic fixed assets.
A New Paradigm for Diagnosing Contributions to Model Aerosol Forcing Error: Diagnosing Model Aerosol Forcing Error
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