Haut PDF Spinodal decomposition in nuclear molecular dynamics
Spinodal decomposition in nuclear molecular dynamics
... molecular dynamics approaches based on gaussian single particle wave packets.. We observMhat zero-sound properties are significantly affected when the gaussian.[r] ...
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Nuclear quantum effects in molecular dynamics simulations
... account nuclear quantum effects on the dynamics of atoms, the path integral molecular dynamics (PIMD) method used since 1980s is based on the formalism developed by ...consists in a ...
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Molecular dynamics simulation of ballistic effects in simplified nuclear waste glasses
... are in best agreement with experimental ...Hence, in order to make sure the simulated pristine glasses correspond to a minimum of the PE, a specific algorithm was ...applied. In this algorithm, a ...
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Theoretical gas to liquid shift of 15 N isotropic nuclear magnetic shielding in nitromethane using ab initio molecular dynamics and GIAO/GIPAW calculations
... simulations were performed first on a model containing 8 molecules in a cubic box of 9.0 Å of length for a density value of 65 1.1 g.cm -3 at 298 K. A dynamical time step of 0.5 fs was employed for all runs, to ...
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Time-resolved Coulomb explosion imaging: a method to measure structure and dynamics of molecular nuclear wave packets
... position in the focus. Since the signals recorded in our experiment represent an average over the entire focal vol- ume, they consist of contributions from all states ...it. In the longitudinal ...
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Nuclear Dynamics in Polyatomic Molecules and High-Order Harmonic Generation
... the molecular geometry, no depletion of the ground-state occurs, and that the Born-Oppenheimer po- tential energy surfaces of both species are not affected by the laser ...
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Molecular dynamics simulation of energetic uranium recoil damage in zircon
... high-level nuclear waste and excess weapons plutonium in a suitable ceramic host material is an urgent concern from the standpoint of environmental protection, national security, and ...of nuclear ...
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Structure of Strontium Aluminosilicate Glasses from Molecular Dynamics Simulations, Neutron Diffraction and Nuclear Magnetic Resonance Studies
... width. In the R = 1 glass series, according to previous studies of aluminosilicate glasses, 9,53–55 the variation of 678 can be interpreted in terms of the Si/Al ...ppm, in qualitative agreement ...
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Molecular simulation of non-equilibrium methane Hydrate Decomposition.
... energy molecular dynamics simulations of the endothermic decomposition of methane hydrate in contact with water to phenomenologically study the role of mass and heat transfer in the ...
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Lattice dynamics in spin-crossover nanoparticles through nuclear inelastic scattering
... the molecular low-spin (LS) and high-spin (HS) states upon the application of an external stimulus such as temperature, pressure, intense magnetic field, or light ...volume in the LS state, which implies a ...
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Adaptive-boost molecular dynamics simulation of carbon diffusion in iron
... of Nuclear Science and Engineering and Department of Materials Science and Engineering, Massachusetts Institute of Technology, Cambridge, Massachusetts 02139, USA (Received 4 April 2011; revised manuscript ...
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Non-equilibrium adiabatic molecular dynamics simulations of methane clathrate hydrate decomposition
... 共NVE兲 molecular dynamics simulations are used to study the decomposition of methane clathrate hydrate in contact with ...clathrate decomposition is affected by heat and mass transfer ...
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Surface-directed spinodal decomposition in hafnium silicate thin films
... 05.70.Fh Spinodal decomposition 共SD兲 is a diffusional phase sepa- ration whereby a local composition fluctuation reduces the overall free energy of the ...1 In the bulk of a binary mixture ...
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Ultrafast electro-nuclear dynamics of H2 double ionization
... and in this con- figuration the two electrons can easily escape by tunnel ...shown in Fig. 3(d). For t > 3.0 fs, the two electrons escape in opposite directions since the ionization is now mainly ...
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Molecular dynamics, Monte Carlo simulations, and langevin dynamics: a computational review
... he next section is concerned with the reinement of experimentally determined macrostructures. 3.2. How to Minimize the Energy of the Conformation or How to Reine Experimentally Determined Structures. he position of the ...
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Improved Adaptive Resolution Molecular Dynamics Simulation
... implemented in GROMACS, a molecular dynamics software, that runs in parallel using the Message Passing Interface ...the Molecular Dynamics Group from the University of Groningen ...
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Study of nuclear receptor dynamics by BRET
... observed in a majority (two thirds) of breast ...found in the lumen of ducts and lobules in the mammary gland ...subdivided in two types, A and B by gene signatures identified from ...
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General molecular biology and architecture of nuclear receptors.: Transcriptional regulation by nuclear receptors
... identified in yeast and subsequently characterized in other eukaryotic ...role in RNA polymerase II-controlled transcription [201] ...Mediator in NR research gained momentum when it was ...
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Quantum nuclear many-body dynamics and related aspects
... the nuclear SR-EDF formalism to the original existence theorems (Engel, 2007; Giraud, 2008; Messud et ...system. In fact, the appearance of symmetry-breaking solutions in nuclear EDF ...
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Mössbauer characterisations and magnetic properties of iron cobaltites CoxFe3−xO4 (1 ≤ x ≤ 2.46) before and after spinodal decomposition
... lines in the external-field spectrum of that compound are ...occur in ferrimagnetic substances, whereby the individual spins of the sublattice with the larger net magnetic moment order parallel to the ...
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