Reaction dynamics of in aqueous amines from ab initio molecular dynamics: 2-amino-2-methyl-1,3-propanediol (AMPD) compared to monoethanolamine (MEA)

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Integrated Simulation Approach to Loss Calculations of Power Converter Systems

Drazen Dujic, Min Luo, Nikolina Djekanovic

There is a strong need in the power electronics community to have design tools capable of performing simultaneous simulations in different domains, e.g. electric, magnetic, dielectric and thermal. Therefore, this paper presents an approach to the calculati ...

2020

Atomistic modeling of the solid-liquid interface of metals and alloys

Edoardo Baldi

Solidification is a phase transformation of utmost importance in material science, for it largely controls materials' microstructure on which a wide range of mechanical properties depends. Almost every human artifact undergoes a transformation that leads t ...

EPFL2020

Organocatalysts in C-N Bond Forming Reactions of Amines with CO2

Martin Hulla

The thesis describes a simple approach for N-formylation of amines with CO2 and hydrosilane reducing agents, the use of organic salts as N-formylation catalysts, their physical properties required for high catalytic activity and their role in the catalytic ...

EPFL2019

The role of atomistic simulations in probing hydrogen effects on plasticity and embrittlement in metals

William Curtin, Ali Tehranchi

Atomistic simulations are a powerful complement to experimental probes for understanding the nanoscale processes associated with the effects of hydrogen (H) on plasticity and fracture that are the underlying causes of hydrogen embrittlement (HE). Current e ...

PERGAMON-ELSEVIER SCIENCE LTD2019

Numerical Simulations of Pulsating Heat Pipes, Part 2: Comparison to Experimental Data

John Richard Thome, Jackson Braz Marcinichen, Philippe Aubin, Filippo Cataldo, Raffaele Luca Amalfi

Due to the local pulsating/transient nature and complex thermal-hydraulic coupling of a closed loop pulsating heat pipe (CLPHP), there is a need to develop an effective simulation code capable to design and predict the local and overall thermal performance ...

IEEE2019

Alignment of energy levels in amorphous oxides and at semiconductor-water interfaces

Zhendong Guo

We conduct a detailed investigation of defects in two representative amorphous oxides: amorphous Al2O3 (am-Al2O3) and TiO2 (am-TiO2), by combining ab initio molecular dynamics (MD) simulations and hybrid functional calculations. Our results indicate that o ...

EPFL2019

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