Does a Growing Static Length Scale Control the Glass Transition?

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Effects of Degrees of Freedom on Calculating Diffusion Properties in Nanoporous Materials br

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If one carries out a molecular simulation ofNparticlesusing periodic boundary conditions, linear momentum is conserved,and hence, the number of degrees of freedom is set to 3N-3. Inmost programs, this number of degrees of freedom is the defaultsetting. How ...

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Many physical and chemical reactions are driven by nonadiabatic processes, which imply the breakdown of the celebrated Born-Oppenheimer approximation. To understand these processes, experimentalists employ spectroscopic techniques. However, the obtained re ...

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Thermally activated flow in models of amorphous solids

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Amorphous solids yield at a critical value Sigma(c) of the imposed stress Sigma through a dynamical phase transition. While sharp in athermal systems, the presence of thermal fluctuations leads to the rounding of the transition and thermally activated flow ...

AMER PHYSICAL SOC2021

Development of free-boundary equilibrium and transport solvers for simulation and real-time interpretation of tokamak experiments

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To exploit fusion as a source of energy, a hot and dense confined plasma is needed. This is achieved in tokamaks by actively controlling the plasma state meaning shape, position and internal kinetic profiles. This thesis addresses two topics: the developme ...

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Uncertainty estimation for molecular dynamics and sampling

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Machine-learning models have emerged as a very effective strategy to sidestep time-consuming electronic-structure calculations, enabling accurate simulations of greater size, time scale, and complexity. Given the interpolative nature of these models, the r ...

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MDPI2021

Numerical simulation of sediment dynamics with free surface flows

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Optimization of composition and structure of cemented carbide cutting tools

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WC-Co cemented carbides are composites, which combine a hard phase consisting of WC grains and a metallic ductile phase as a binder. Their excellent mechanical properties, combining high hardness, toughness and refractory properties, make them excellent ma ...

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Local excitations in amorphous solids

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Radio-Frequency Characteristics of Ge-doped Vanadium Dioxide Thin Films with Increased Transition Temperature

Mihai Adrian Ionescu, Andreas Schueler, Igor Stolichnov, Anna Krammer, Riyaz Mohammed Abdul Khadar, Matteo Cavalieri, Andrei Müller, Teodor Rosca, Fatemeh Qaderi Rahaqi

This work investigates and reports on the radio-frequency (RF) behavior in the frequency range of 5 – 35 GHz of germanium-doped (Ge-doped VO2) vanadium dioxide thin films, deposited on silicon substrates via sputtering and pulsed laser deposition (PLD) wit ...

2020