Publication

Investigation of nucleation and crystal growth kinetics of nickel manganese oxalates

Related publications (33)

Crystallization of FAPbI3: Polytypes and stacking faults

Molecular dynamics simulations are performed to study the crystallization of formamidinium lead iodide. From all-atom simulations of the crystal growth process and the delta-alpha-phase transitions, we try to reveal the formation of various stack-faulted i ...

Melville2023

Site-selective overgrowth of Ag nanocrystals by Polyvinylpyrrolidone-mediated atom deposition by Ostwald ripening

Francesco Stellacci, Paulo Henrique Jacob Silva, Alejandro Lapresta Fernandez

The growth modulation of metal nanocrystals (NCs) by Ostwald ripening (OR) involves control of the relocation of matter by diffusional mass transfer from the dissolution of small nanocrystals (SNCs) towards large nanocrystals whose surface energy is lower. ...

ELSEVIER2022

Unified Green's function approach for spectral and thermodynamic properties from algorithmic inversion of dynamical potentials

Nicola Marzari, Tommaso Chiarotti, Andrea Ferretti

Dynamical potentials appear in many advanced electronic-structure methods, including self-energies from many-body perturbation theory, dynamical mean-field theory, electronic-transport formulations, and many embedding approaches. Here, we propose a novel t ...

AMER PHYSICAL SOC2022

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

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

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

Characterising Structure and Stability of Materials using Machine Learning

Andrea Anelli

The search of novel materials using in-silico high-throughput screening is emerging as a fundamental step in the pipeline of materials discovery, but its low yields in terms of synthesisable structures limit its effectiveness. In order to isolate configura ...

EPFL2020

Predicting homogeneous nucleation rate from atomistic simulations

Bingqing Cheng

Predictive modelling and quantitative understanding of nucleation is essential for predicting phase transformation processes in nature and precisely controlling material synthesis and processing. Atomistic modeling is a powerful tool for capturing the dyna ...

EPFL2019

Ab initio thermodynamics of liquid and solid water

Michele Ceriotti, Bingqing Cheng, Edgar Albert Engel

Thermodynamic properties of liquid water as well as hexagonal (Ih) and cubic (Ic) ice are predicted based on density functional theory at the hybrid-functional level, rigorously taking into account quantum nuclear motion, anharmonic fluctuations, and proto ...

NATL ACAD SCIENCES2019

Unravelling the precipitation pathway of biorelevant minerals: from fundamental studies to biomedical applications

Agnese Carino

The formation pathway of biominerals archetypes, namely calcium carbonate (CaC) and calcium phosphates (CaPs), was investigated using a multidisciplinary approach. The time-resolved analytical data were collected using a controlled-composition method and i ...

EPFL2018

Thermodynamic properties of the Shastry-Sutherland model from quantum Monte Carlo simulations

Frédéric Mila, Bruce Normand

We investigate the minus-sign problem that afflicts quantum Monte Carlo (QMC) simulations of frustrated quantum spin systems, focusing on spin S = 1/2, two spatial dimensions, and the extended Shastry-Sutherland model. We show that formulating the Hamilton ...

2018

Impact of the strength and spatial distribution of adsorption sites on methane deliverable capacity in nanoporous materials

Berend Smit, Cory Matthew Simon

The methane deliverable capacity of adsorbent materials is a critical performance metric that will determine the viability of using adsorbed natural gas (ANG) technology in vehicular applications. ARPA-E recently set a target deliverable capacity of 315 cc ...

Elsevier2017

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