Thermodynamic stability of alkali-metal-zinc double-cation borohydrides at low temperatures

À propos
Confidentialité
Mentions légales

Graph Chatbot

Publications associées (31)

A complete description of thermodynamic stabilities of molecular crystals

Venkat Kapil, Edgar Albert Engel

Predictions of relative stabilities of (competing) molecular crystals are of great technological relevance, most notably for the pharmaceutical industry. However, they present a long-standing challenge for modeling, as often minuscule free energy differenc ...

National Academy of Sciences2022

Uncertainty estimation for molecular dynamics and sampling

Michele Ceriotti, Venkat Kapil, Giulio Imbalzano, Edgar Albert Engel, Kevin Rossi, Yongbin Zhuang, Federico Grasselli

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 ...

2021

On the Application of Small-Scale Turbines in Industrial Steam Networks

Jürg Alexander Schiffmann, Ansgar Weickgenannt, François Maréchal, Ivan Daniel Kantor

This study investigates the technical and economic feasibility of replacing throttling valves with smale-scale, oil-free turbomachinery in industrial steam networks. This is done from the perspective of the turbomachine, which has to be integrated into a n ...

2021

High Li-ion conductivity in tetragonal LGPO: A comparative first-principles study against known LISICON and LGPS phases

Nicola Marzari, Leonid Kahle, Aris Marcolongo, Giuliana Materzanini

We highlight fast Li-ion diffusion in hypothetical tetragonal Li10GeP2O12 (LGPO), as a counterpart to the well-known phases of orthorhombic (LISICON) LGPO, thio-LISICON, and tetragonal Li10GeP2S12 (LGPS). We use extended Car-Parrinello molecular dynamics i ...

AMER PHYSICAL SOC2021

Nematic quantum criticality in an Fe-based superconductor revealed by strain-tuning

Joshua Alan Wolfe Straquadine

Quantum criticality may be essential to understanding a wide range of exotic electronic behavior; however, conclusive evidence of quantum critical fluctuations has been elusive in many materials of current interest. An expected characteristic feature of qu ...

American Association for the Advancement of Science2021

Factors affecting the reactivity of slag at early and late ages

Mohsen Ben Haha, Karen Scrivener, Yosra Briki

This study investigates the difference between the reactivity of slag in NaOH solution (w/s = 100) and in cement paste (w/b = 0.4). The reactivity of slag is much higher in NaOH solution than in cement paste. When the NaOH solution is saturated with portla ...

Pergamon-Elsevier Science Ltd2021

Aggregation of discoidal particles due to depletion interaction

Ignacio Pagonabarraga Mora

Depletion interactions between colloids of discoidal shape can induce their self-assembly into columnar aggregates. This is an effect of entropic origin with important implications in a range of colloidal systems, particularly in the clustering of erythroc ...

2021

Nonlinear Transient Stability Analysis of Phased-Locked Loop Based Grid-Following Voltage Source Converters Using Lyapunov’s Direct Method

Alireza Karimi, Behrooz Bahrani

In this paper, using Lyapunov’s stability theorem, the transient stability conditions for a grid-following Voltage Source Converter (VSC) are found. These conditions take into account both the grid specifications and the VSC’s dynamics. The derived conditi ...

2021

Supported ruthenium nanoparticles for supercritical water gasification - synthesis, activity and stability

Christopher Marc Hunston

Supercritical water gasification (SCWG) is a promising and versatile technology for the conversion of a variety of wet biomass streams into renewable natural gas. In this work, the focus was set on methane production with the help of an active and stable m ...

EPFL2021

The formation of the Milky Way halo and its dwarf satellites: A NLTE-1D abundance analysis. V. The Sextans galaxy

Pascale Jablonka

We present a homogeneous set of accurate atmospheric parameters for a sample of eleven very metal-poor (-3.32

OXFORD UNIV PRESS2021

Studies of cold chemistry in crossed and merged neutral beams

Silvia Tanteri

In this thesis we present the design of two setups to study low-energy collisions between neutral species: an electron velocity map imaging for chemi-ionisation reactions and a merged electrostatic guide for polar molecules scattering. In the past few yea ...

EPFL2021

Page 2 sur 2