Concept

Enthalpy of mixing

Publications associées (17)

Structure-based Design of Biomolecular Interactions with Geometric Deep Learning

Rationally engineering the molecules of life has major implications for the development of new materials, biosensors and medicines. To modulate their function, we typically need to create ligands that bind selectively to predetermined target molecules. Deep learning has recently emerged as a well suited approach for tackling the complex and probabilistic nature of biological phenomena. Building on this alignment, the latest computational protein and ligand design algorithms achieve remarkable successes, pro

EPFL2026

Reconstructions and Dynamics of β -Lithium Thiophosphate Surfaces

Lithium thiophosphate (LPS) is a promising solid electrolyte for next-generation lithium-ion batteries due to its superior energy storage, high ionic conductivity, and low-flammability properties. Despite its potential, the high reactivity of LPS with common contaminants such as atmospheric water, preparation solvents, and electrode materials poses significant challenges for commercialization. The lack of understanding regarding the structure, morphology, and chemical behavior of the surface of LPS slows do

American Physical Society (APS)2025

Competition of two Sulfurospirillum populations for tetrachloroethene

Tetrachloroethene (PCE) represents a major groundwater pollutant. Some bacteria are able to use PCE as electron acceptor in an anaerobic respiration process called organohalide respiration (OHR). An anaerobic enrichment culture (named SL2-PCEb) consisting of two different Sulfurospirillum populations was obtained from a fixed-bed bioreactor sludge treating PCE-contaminated groundwater (1). The peculiarity of this bacterial consortium resides in stepwise dechlorination of PCE to trichloroethene (TCE) and cis

2016

Effect of hot spots in microstructured reactors on product distribution during quasi-instantaneous exothermic reactions

John Richard Thome, Albert Renken, Lioubov Kiwi, Thomas Maeder, Navid Borhani

Background. The small characteristic sizes (in the range of 102 - 103 μm) of Microstructured reactors (MSR) lead to very high specific interfacial area which, in turn, increases heat- and mass transfer efficiency. However, for quasi instantaneous exothermic reactions, the overall reaction kinetics in MSR is strongly influenced by mixing. The characteristic time of the latter phenomenon varies from millisecond to seconds depending on the operating conditions used. If mixing is the rate determining step for h

2013

Thermodynamic study and re-assessment of the Ge-Ni system

Christian Leinenbach, Robert Andrew Watson, Shan Jin

The enthalpies of formation of the intermetallic compounds in the Ge-Ni binary system have been determined by calorimetric measurement and first-principles calculations. Based on the results obtained and information available in the literature, the phase d ...

Pergamon-Elsevier Science Ltd2012

Phase stability, point defects, and elastic properties of W-V and W-Ta alloys

Nadine Baluc

The structure and phase stability of binary tungsten-vanadium and tungsten-tantalum alloys are investigated over a broad range of alloy compositions using ab initio and cluster expansion methods. The alloys are characterized by the negative enthalpy of mix ...

2011

A theoretical study of disorder and decomposition in multinary nitrides hard coatings materials

The development of multinary nitrides materials has revolutionised the hard coatings industry over the last 20 years. Especially important materials systems in this matter have been TiAlN and CrAlN which shows higher hardness, better oxidation resistance a ...

EPFL2009

Electronic origin of the isostructural decomposition in cubic M1-xAlxN (M=Ti, Cr, Sc, Hf): A first-principles study

Alireza Karimi

We have used first-principles calculations to investigate the mixing enthalpies, lattice parameters and electronic density of states of the ternary nitride systems Ti1-xAlxN, Cr1-xAlxN, Sc1-xAlxN and Hf1-xAlxN in the cubic B1 structure where the transition ...

2008

Exact results for thermodynamics of the hydrogen plasma: Low-temperature expansions beyond Saha theory

We study hydrogen in the Saha regime, within the physical picture in terms of a quantum proton-electron plasma. Long ago, Saha showed that, at sufficiently low densities and low temperatures, the system behaves almost as an ideal mixture made with hydrogen ...

2008

A 300 W solar chemical pilot plant for the carbothermic production of zinc

In the framework of the EU-project SOLZINC, a 300-kW solar chemical pilot plant for the production of zinc by carbothermic reduction of ZnO was experimentally demonstrated in a beam-down solar tower concentrating facility of Cassegrain optical configuratio ...

2007

Reaction calorimetry in supercritical carbon dioxide - methodology development

Thierry Meyer, Sophie Fortini, Frédéric Lavanchy

Reaction calorimetry is an efficient tool used to obtain kinetic, thermodn. and safety data. A reaction calorimeter, RC1e-HP350, developed in collaboration with Mettler-Toledo GmbH, allows investigating chem. reactions under supercrit. conditions. The main tech. difference, compared with a classical liq. system, is that the whole reactor vol. is occupied by the media. Heat transfer anal. in supercrit. carbon dioxide (scCO2) by the Wilson plot method shows that the behavior of the internal heat transfer coef

2004

Enthalpic, entropic, and square gradient contributions to the surface energetics of amine-cured epoxy systems

Jan-Anders Edvin Maansson, Raffaele Mezzenga

The evolution of surface tension during polymerization of three amine-cured epoxy systems was investigated. Due to the chemical reaction of the epoxy groups with primary and secondary amines, the energetic status of an epoxy amine system increased during polymerization. At the same time, the polymerization process induced entropic variations, also contributing to the evolution of surface energetics. A simple relation expressing the surface tension as a function of the bulk energy, the entropy of the system,

2002

Electron diffraction and high resolution transmission electron microscopy in the characterization of calcium phosphate precipitation from aqueous solutions under biomineralization conditions

Philippe Buffat, Elena Suvorova Buffat

Calcium phosphate precipitation obtained from aqueous solutions at room and body temperatures and pH 5.5-7.5 were investigated by high-resolution transmission electron microscopy (HRTEM), transmission electron diffraction, scanning electron microscopy (SEM) and X-ray diffraction (XRD). Supersaturated solutions of calcium phosphates were prepared by different methods of mixing of the stock solutions: diffusion-controlled mixing in space, convection-controlled mixing on earth and forced mixing on earth and wi

2001

Recent advances in the understanding of the syntheses, structures, bonding and energetics of the homopolyatomic cations of Groups 16 and 17

A review, with over 209 refs., is given on the prepn. and structures of all known salts of the known homopolyat. cations of the chalcogens and halogens. The structures of these cations, many of which are nonclassical and cluster-like, arise from pos. charge delocalization, i.e. the redn. of Coulomb repulsion by dilg. the unfavorable localized charges over all the atoms in the ion. The charge delocalization leads to a combination of intra- (and inter-) cationic p*-p*, npp-npp, weak np2-np2 (n >= 3) and np2 n

2000

Preatomization behavior of palladium in electrothermal atomic-absorption spectrometry

Under certain exptl. conditions-short pyrolysis times, fast heating rates and presence of reducing agent-increasing vaporization temps. led to decreasing losses of Pd as the initial mass was increased between 0.3 and 5.0 ng. When Pd is introduced into the tube at mg levels, as is typical for modifiers, no similar tendency was established and max. loss-free temps. approach 1300 Deg. A procedure for deriving the enthalpy of vaporization was developed which characterizes low-temp. Pd release during pyrolysis.

1997

Evidence of Amorphization in Molecular-Dynamics Simulations on Irradiated Intermetallic Nial

Maximo Pedro Victoria

Molecular-dynamics (MD) computer simulations on three intermetallic compounds, NiAl, Ni3Al, and Cu3Au have been performed to investigate the kinetics of the disordering and amorphization processes. These systems were chosen because the embedded atom-type potentials work well for these materials and also because they have experimentally different amorphization behavior. Previous simulations of collision cascades with 5-keV Ni and Cu primary knockout atoms (PKA) have shown a complete loss of the crystalline s

1995

Thermodynamic considerations in constructing energy balances for cellular growth

Urs von Stockar

A review with 48 refs. The topics discussed include mass and energy balances for open and non-steady state systems, calcn. of reaction enthalpies, and enthalpy balance in aerobic and anaerobic growth. [on SciFinder (R)]

1993

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