Publications related to Phase rule

Ion Spectroscopy Reveals Structural Difference for Proteins Microhydrated by Retention and Condensation of Water

Protein ubiquitin in its +7 charge state microhydrated by 5 and 10 water molecules has been interrogated in the gas phase by cold ion UV/IR spectroscopy. The complexes were formed either by condensing water onto the unfolded bare proteins in a temperature- ...

Amer Chemical Soc2024

Phase diagram of the J-Jd Heisenberg model on the maple leaf lattice: Neural networks and density matrix renormalization group

Pratyay Ghosh, Ronny Thomale

We microscopically analyze the nearest-neighbor Heisenberg model on the maple leaf lattice through neural quantum state (NQS) and infinite density matrix renormalization group (iDMRG) methods. Embarking to parameter regimes beyond the exact dimer singlet g ...

Amer Physical Soc2024

Eight-vertex criticality in the interacting Kitaev chain

Frédéric Mila, Natalia Chepiga

We show that including pairing and repulsion into the description of one-dimensional spinless fermions, as in the domain wall theory of commensurate melting or the interacting Kitaev chain, leads, for strong enough repulsion, to a line of critical points i ...

AMER PHYSICAL SOC2023

Mechanism of Reduction of Aqueous U(V)-dpaea and Solid-Phase U(VI)-dpaea Complexes: The Role of Multiheme c-Type Cytochromes

Marinella Mazzanti, Rizlan Bernier-Latmani, Karin Lederballe Meibom, Margaux Camille Andréa Molinas, Radmila Faizova

The biological reduction of soluble U(VI) complexes to form immobile U(IV) species has been proposed to remediate contaminated sites. It is well established that multiheme c-type cytochromes (MHCs) are key mediators of electron transfer to aqueous phase U( ...

2023

Twisting instabilities in elastic ribbons with inhomogeneous pre-stress: A macroscopic analog of thermodynamic phase transition

Pedro Miguel Nunes Pereira de Almeida Reis, Michael Christopher Gomez

We study elastic ribbons subject to large, tensile pre-stress confined to a central region within the cross-section. These ribbons can buckle spontaneously to form helical shapes, featuring regions of alternating chirality (phases) that are separated by so ...

PERGAMON-ELSEVIER SCIENCE LTD2023

Sinter-Resistant Nickel Catalyst for Lignin Hydrogenolysis Achieved by Liquid Phase Atomic Layer Deposition of Alumina

Jeremy Luterbacher, Songlan Sun, Farzaneh Talebkeikhah

Lignin hydrogenolysis is a key step in the sustainable production of renewable bio-based chemicals and fuels. Heterogeneous metal catalysts have led to high yields but they rapidly deactivate, notably due to nanoparticle sintering and carbonaceous deposit ...

2023

Confirming the high pressure phase diagram of the Shastry-Sutherland model

Henrik Moodysson Rønnow, Martin Mansson

A Muon Spin Rotation (mu+SR) study was conducted to investigate the magnetic properties of SrCu2(BO3)(2) (SCBO) as a function of temperature/pressure. Measurements in zero field and transverse field confirm the absence of long range magnetic order at high ...

IOP PUBLISHING LTD2023

Snowfall microphysics: a dual-frequency and Doppler spectral radar perspective

Anne-Claire Marie Billault--Roux

Snowfall is an essential component of the hydrological cycle, as it is involved in most precipitation on Earth, either directly as snow falling to the ground or indirectly as rain melted from snow. At the same time, the ice phase of clouds and precipitatio ...

EPFL2023

Salt Bridge Structure of Microhydrated Arginine Kinetically Trapped in the Gas Phase by Evaporative Cooling

Oleg Boyarkine, Andrei Zviagin

Aminoacids and peptides generally exhibit zwitterionic forms withsalt bridge (SB) structures in solution but charge-solvated (CS) motifsin the gas phase. Here, we report a study of non-covalent complexesof the protonated amino acid arginine, ArgH(+)(H2O)( ...

2023

Wigner Gaussian dynamics: Simulating the anharmonic and quantum ionic motion

Lorenzo Monacelli

The atomic motion controls important properties of materials, such as thermal transport, phase transitions, and vibrational spectra. However, simulating the ionic dynamics is exceptionally challenging when quantum fluctuations are relevant (e.g., at low te ...

AMER PHYSICAL SOC2023

Revealing the Structure of Tryptophan in Microhydrated Complexes by Cold Ion Spectroscopy

Natalia Nagornova, Oleg Boyarkine, Andrei Zviagin, Ruslan Yamaletdinov, Manuel Dömer

The geometry of biomolecules isolated in the gas phaseusuallydiffers substantially from their native structures in aqueous solution,which are the only ones truly relevant to life science. To connectthe high resolution of cold ion spectroscopy that can be a ...

2023

Growth and investigation of Argon thin films adsorbed on graphite by means of Ultrafast Electron Diffraction

Paolo Usai

Starting from our big universe to the microscopic world, phase transitions play an important role in nature. Just after the Big Bang our universe experienced multiple phase transitions, from high-temperature plasma to the matter we know today. Phase transi ...

EPFL2023

Metastability of the Potts Ferromagnet on Random Regular Graphs

Jean Bernoulli Ravelomanana

We study the performance of Markov chains for the q-state ferromagnetic Potts model on random regular graphs. While the cases of the grid and the complete graph are by now well-understood, the case of random regular graphs has resisted a detailed analysis ...

SPRINGER2023

Modeling of solids particle diversion to promote uniform growth of multiple hydraulic fractures

Guanyi Lu

Solid particulate additives are sometimes used to promote the uniform growth of multiple hydraulic fractures in horizontal oil and gas wells. The principle is that solid particulates block, accumulate, and form larger porous plugging zones preferentially a ...

ELSEVIER2023

Pathways to enhance electrochemical CO2 reduction identified through direct pore-level modeling

Sophia Haussener, Etienne Boutin, Shuo Liu, Evan Fair Johnson

Electrochemical conversion of CO2 to fuels and valuable products is one pathway to reduce CO2 emissions. Electrolyzers using gas diffusion electrodes (GDEs) show much higher current densities than aqueous phase electrolyzers, yet models for multi-physical ...

2023

Fast and Durable Lithium Storage Enabled by Tuning Entropy in Wadsley-Roth Phase Titanium Niobium Oxides

Kangning Zhao, Yuehui Li, Liping Zhong, Rui Xia

Wadsley-Roth phase titanium niobium oxides have received considerable interest as anodes for lithium ion batteries. However, the volume expansion and sluggish ion/electron transport kinetics retard its application in grid scale. Here, fast and durable lith ...

WILEY-V C H VERLAG GMBH2023

Experimental Method to Distinguish between a Solution and a Suspension

Francesco Stellacci, Quy Ong Khac, Xufeng Xu, Ting Mao, Paulo Henrique Jacob Silva

Dispersion of objects in a fluid phase can be classified as solutions (Gibbs free energy of mixing, Delta G(mix) < 0) or suspensions (Delta G(mix) > 0) depending on their thermodynamic stability. Small objects tend to form solutions, larger ones suspension ...

WILEY2022

Collective behavior and emerging patterns in dense dry aligning active matter

Elena Sesé Sansa

In this thesis, we study systems of active particles interacting via generic torques of different nature. We analyze the phase behavior of these systems, which results from the interplay between self-propulsion, excluded-volume and torques. We tackle the p ...

EPFL2022

Intercalant-mediated Kitaev exchange in Ag3LiIr2O6

Oleg Yazyev, Ravi Yadav

The recently synthesized Ag3LiIr2O6 has been proposed as a Kitaev magnet in proximity to the quantum spin liquid phase. We explore its microscopic Hamiltonian and magnetic ground state using many-body quantum chemistry methods and exact diagonalization tec ...

AMER PHYSICAL SOC2022

Machine learning for metallurgy IV: A neural network potential for Al-Cu-Mg and Al-Cu-Mg-Zn

William Curtin, Daniel John Gilles Marchand

Most metallurgical properties, e.g., dislocation propagation, precipitate formation, can only be fully understood atomistically but most phenomena and quantities of interest cannot be measured experimentally. Accurate simulation methods are essential but f ...

2022