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

Publications associées (78)

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Thermochemical Stability of Hybrid Halide Perovskites

Joachim Maier, Alessandro Senocrate

This contribution discusses the chemical stability of methylammonium (MA) halide perovskites (MAPbI(3), MAPbBr(3), and MAPbCl(3)); it considers degradation processes relevant for devices (vs T, O-2, H2O, voltage, illumination) by outlining their thermodyna ...

AMER CHEMICAL SOC2019

We present thermodynamic and neutron-scattering measurements on the quantum spin ice candidate Nd2Zr2O7. The parametrization of the anisotropic exchange Hamiltonian is refined based on high-energyresolution inelastic neutron-scattering data together with t ...

AMER PHYSICAL SOC2019

Flat-Histogram Monte Carlo as an Efficient Tool To Evaluate Adsorption Processes Involving Rigid and Deformable Molecules

Berend Smit, Matthew David Witman

Monte Carlo simulations are the foundational technique for predicting thermodynamic properties of open systems where the process of interest involves the exchange of particles. Thus, they have been used extensively to computationally evaluate the adsorptio ...

2018

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

Generalized convex hull construction for materials discovery

Michele Ceriotti, Edgar Albert Engel, Andrea Anelli

Searching for novel materials involves identifying potential candidates and selecting those that have desirable properties and facile synthesis. It is relatively easy to generate large numbers of potential candidates, for instance, by computational searche ...

2018

Investigation of nanoparticle-protein interactions with novel methods

Ahmet Bekdemir

Advancements in novel nanomaterials present promising avenue for therapeutics and diagnosis in nanomedicine. Importantly, in these applications, nanoparticles (NPs) are almost instantly coated with a complex layer of proteins in biological environment, ter ...

EPFL2018

Free energies play a central role in many descriptions of equilibrium and non-equilibrium properties of solids. Continuum partial differential equations (PDEs) of atomic transport, phase transformations and mechanics often rely on first and second derivati ...

Elsevier2017

Identification of the enzymes that determine the robustness of lipid profiles in yeast

Vassily Hatzimanikatis, Howard Riezman, Georgios Savoglidis, Sofia Tsouka

Lipids play a very important role in cell structure and function, as well as in the physiopathology of many diseases. Maintenance of the lipid profiles should be tightly regulated as it is very important for preserving membrane permeability, cell integrity ...

2017

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2017