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Molecular dynamics simulation of ballistic effects in simplified nuclear waste glasses
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Ab initio Molecular Dynamics Assessment of Thermodynamic and Transport Properties in (K,Li)Cl and (K, Na)Cl Molten Salt Mixtures
Molten salt mixtures are integral part of highly important technological applications such as nuclear reactors. However, due to inherent difficulties associated with experiment at high temperatures and the intrinsic complexity of liquid-phase multi-component systems, understanding their properties at a molecular level remains a challenge. Here, we report on an ab initio molecular dynamics investigation on structural, electronic, transport, and thermal properties of two common molten salt mixtures, (K, Li)Cl and (K,Na)Cl, at five different compositions and three temperatures. Most of the properties were found to depend on both composition and temperature. While properties, like atomic charges, show additive behaviors, other properties, such as electrical conductivity, show considerable deviations from additivity. We shall show that the mixing of the molten salt mixtures is mainly driven by entropy, and that the KCl and LiCl mix better than KCl and NaCl. Our computational results are in general consistent with available experimental data. Comparison with available theoretical data is also provided.
Dynamic response of a freely rotating butterfly valve in the advanced test reactor – dynamic fluid-body interaction modeling
To regulate primary coolant flow in the Advanced Test Reactor (ATR), a butterfly valve was installed between the primary coolant pumps and the reactor core. If the mechanical connection between the valve's disk and its shaft ever fails, the disk will rotate freely. Rapid disk rotation may induce pressure surges that could damage upstream pipes. In the present work, the rotational trajectory and pressure evolution during a disk free-rotation scenario were analyzed via the dynamic fluid-body interaction (DFBI) approach in STAR-CCM+, with the movement of a solid being driven by the forces and moment/torque imposed by its surrounding fluid. Assuming a large initial opening angle, the disk accelerates slowly, but swiftly passes the closed position. As a result of the sudden valve closure, a pressure surge occurs in the upstream pipes, exceeding their maximum allowable pressure. Furthermore, the disk does not stabilize at the closed position but continually oscillates due to the unsteady nature of the coolant flow. Because of the significant and continuous water hammer effect, a fix to the butterfly valve is being implemented to prevent rapid valve closure due to failure at the valve's disk/shaft mechanical connection.
Dynamics of isolated-photon plus jet production in pp collisions at root s=7 TeV with the ATLAS detector
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Atomic dynamics in molten AlCu alloys of different compositions and at different temperatures by cold neutron scattering
The atomic motions in molten Al1-xCux (x=0.10, 0.171 and 0.25) around the eutectic composition (x=0.171) were studied by cold neutron inelastic scattering at three different temperatures (973 K, 1173 K and 1373 K). An alloy of eutectic composition containing the 63Cu isotope was also studied. Self-diffusion coefficients for the Cu ions were determined from the width of quasielastic peaks and were found to decrease slightly with increasing Cu concentration. Longitudinal current correlation functions Jl(Q,E) exhibit at all temperatures and at all compositions a shoulder at energies below 10 meV and one main maximum at higher energies. These features can be interpreted in terms of excitations of acoustic and optic nature. The shape of Jl(Q,E) is sensitive to composition, being considerably more structured for larger Cu content. This can be coupled to the existence of a prepeak in the measured zeroth moment of dynamic scattering function indicating an increased chemical ordering with increasing Cu concentration for all temperatures. Indications for an existence of a liquid–liquid phase transition are presented.
Dynamic modeling of subcellular phenylpropanoid metabolism in Arabidopsis lignifying cells
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Characterization of Ion Dynamics in Structures for Lossless Ion Manipulations
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Comparison of the Forward and Reverse Photocycle Dynamics of Two Highly Similar Canonical Red/Green Cyanobacteriochromes Reveals Unexpected Differences
Cyanobacteriochromes (CBCRs) are cyanobacterial photoreceptors that exhibit photochromism between two states: a thermally stable dark-adapted state and a metastable light-adapted state with bound linear tetrapyrrole (bilin) chromophores possessing 15Z and 15E configurations, respectively. The photodynamics of canonical red/green CBCRs have been extensively studied; however, the time scales of their excited-state lifetimes and subsequent ground-state evolution rates widely differ and, at present, remain difficult to predict. Here, we compare the photodynamics of two closely related red/green CBCRs that have substantial sequence identity (~68%) and similar chromophore environments: AnPixJg2 from Anabaena sp. PCC 7120 and NpR6012g4 from Nostoc punctiforme. Using broadband transient absorption spectroscopy on the primary (125 fs to 7 ns) and secondary (7 ns to 10 ms) time scales together with global analysis modeling, our studies revealed that AnPixJg2 and NpR6012g4 have comparable quantum yields for initiating the forward ( 15Z P r → 15E P g ) and reverse ( 15E P g → 15Z P r ) reactions, which proceed through monotonic and nonmonotonic mechanisms, respectively. In addition to small discrepancies in the kinetics, the secondary reverse dynamics resolved unique features for each domain: intermediate shunts in NpR6012g4 and a Meta-Gf intermediate red-shifted from the 15Z P r photoproduct in AnPixJg2. Altogether, this study supports the conclusion that sequence similarity is a useful criterion for predicting pathways of the light-induced evolution and quantum yield of generating primary intermediate Φ p within subfamilies of CBCRs, but more studies are still needed to develop a comprehensive molecular level understanding of these processes.
Multicomponent Oxynitride Thin Films: Precise Growth Control and Excited State Dynamics
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