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At least 91 records · Page 5

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.

Chemistry↗

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.

37 INORGANIC, ORGANIC, PHYSICAL, AND ANALYTICAL CH↗

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.

36 MATERIALS SCIENCE↗

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.

70 PLASMA PHYSICS AND FUSION TECHNOLOGY↗

Experimental forced vibration responses of test houses during the Edwards Air Force Base phase of the national sonic boom test program

Experimental vibration studies were conducted on two houses to determine some of the dynamic response characteristics, resulting from sonic boom. The primary objectives of the vibration tests were to identify the mode shapes associated with the various frequencies determined from the sonic boom response data, and to obtain some basic information about the vibration behavior of buildings in general. The results are presented of forced sinusoidal vibration studies of some components of the test structures. Included are acceleration response data on selected walls, wall surface modal patterns, and vibration induced noise measurements at various locations in the test structures.

Carden, H. D.↗

Magnetic fields in the radiative interior of stars. I Thermal shadows and forced convection. II - Forced convection and the Li-7 abundance

A theoretical model is developed for thermal shadows of magnetic inhomogeneities and their effects in the radiative cores of stars such as the sun. It is shown that the shadows cause a slight decrease of gas pressure, thereby lowering the opacity and raising the effective heat transport. The shadows produced by the inhomogeneities induce thermal gradients and therefore forced convection. If the field strength is at least 400,000 gauss partial Li-7 depletion will occur due to destruction in convection-dominated thermonuclear reactions. The scale of the field would need to be 30,000 km.

Parker, E. N.↗

The inward bulge type buckling of monocoque cylinders I : calculation of the effect upon the buckling stress of a compressive force, a nonlinear direct stress distribution, and a shear force

In the present part I of a series of reports on the inward bulge type buckling of monocoque cylinders the buckling load in combined bending and compression is first derived. Next the reduction in the buckling load because of a nonlinear direct stress distribution is determined. In experiments nonlinearity may result from an inadequate stiffness of the end attachments in actual airplanes from the existence of concentrated loads or cut-outs. The effect of a shearing force upon the critical load is investigated through an analysis of the results of tests carried out at GALCIT with 55 reinforced monocoque cylinders. Finally, a simple criterion of general instability is presented in the form of a buckling inequality which should be helpful to the designer of a monocoque in determining the sizes of the rings required for excluding the possibility of inward bulge type buckling.

Hoff, N J↗

The Influence of Aerosols on the Shortwave Cloud Radiative Forcing from North Pacific Oceanic Clouds: Results from the Cloud Indirect Forcing Experiment (CIFEX)

Aerosols over the Northeastern Pacific Ocean enhance the cloud drop number concentration and reduce the drop size for marine stratocumulus and cumulus clouds. These microphysical effects result in brighter clouds, as evidenced by a combination of aircraft and satellite observations. In-situ measurements from the Cloud Indirect Forcing Experiment (CIFEX) indicate that the mean cloud drop number concentration in low clouds over the polluted marine boundary layer is greater by 53/cu cm compared to clean clouds, and the mean cloud drop effective radius is smaller by 4 microns. We link these in-situ measurements of cloud modification by aerosols, for the first time, with collocated satellite broadband radiative flux observations from the Clouds and the Earth's Radiant Energy System (CERES) to show that these microphysical effects of aerosols enhance the top-of-atmosphere cooling by -9.9+/-4.3 W/sq m for overcast conditions.

Wilcox, Eric M.↗

Influence of Aerosols on the Shortwave Cloud Radiative Forcing from North Pacific Oceanic Clouds: Results from the Cloud Indirect Forcing Experiment (CIFEX)

Aerosols over the Northeastern Pacific Ocean enhance the cloud drop number concentration and reduce the drop size for marine stratocumulus and cumulus clouds. These microphysical effects result in brighter clouds, as evidenced by a combination of aircraft and satellite observations. In-situ measurements from the Cloud Indirect Forcing Experiment (CIFEX) indicate that the mean cloud drop number concentration in low clouds over the polluted marine boundary layer is greater by 53 cm(sup -3) compared to clean clouds, and the mean cloud drop effective radius is smaller by 4 micrometers. We link these in-situ measurements of cloud modification by aerosols, for the first time, with collocated satellite broadband radiative flux observations from the Clouds and the Earth s Radiant Energy System to show that these microphysical effects of aerosols enhance the top-of-atmosphere cooling by -.9.9 plus or minus 4.3 W m(sup -2) for overcast conditions.

Wilcox, Eric M.↗

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.

97 MATHEMATICS AND COMPUTING↗