Linear Solvation-energy Relationships (lser) and Equation-of-state Thermodynamics: on the Extraction of Thermodynamic Information From the Lser Database

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Cadmium, lead, and the nitrate (NO3-) ions rank among the most hazardous water pollutants. Natural sources of these species include cadmium and lead nitrates, which are highly soluble in water. Experimental data on the corresponding aqueous solutions are s ...

We study ensembles of elastic rods that are tensioned by a small set of inextensible cables. The cables induce forces that deform the initially straight, but flexible rods into 3D space curves at equilibrium. Rods can be open or closed, knotted, and arrang ...

The level of a given protein is determined by the synthesis and degradation rates of its mRNA and protein. While several studies have quantified the contribution of different gene expression steps in regulating protein levels, these are limited by using eq ...

Nanocrystal (NC)-sensitized triplet-fusion upconversion is a rising strategy to convert long-wavelength, incoherent light into higher-energy output photons. Here, we chart the photophysics of tailor-functionalized CdSe NCs to understand energy transfer to ...

Modeling ferroelectric materials from first principles is one of the successes of density-functional theory and the driver of much development effort, requiring an accurate description of the electronic processes and the thermodynamic equilibrium that driv ...

Liquid-liquid phase-separated (LLPS) aerosol particles are known to exhibit increased cloud condensation nuclei (CCN) activity compared to well-mixed ones due to a complex effect of low surface tension and non-ideal mixing. The relation between the two con ...

In this article, three different modes of a novel integrated system would be evaluated by the application of high temperature Thermal Energy Storage (TES) to produce electricity, cooling, and freshwater. Freshwater is produced using the reverse osmosis (RO ...

The molecular dipole polarizability describes the tendency of a molecule to change its dipole moment in response to an applied electric field. This quantity governs key intra- and intermolecular interactions, such as induction and dispersion; plays a vital ...

Macroscopic theories of nucleation such as classical nucleation theory envision that clusters of the bulk stable phase form inside the bulk metastable phase. Molecular dynamics simulations are often used to elucidate nucleation mechanisms, by capturing the ...

Multi-objective optimisation (MOO) of super-structured process designs are expensive in CPU- time because of the high number of potential configurations and operation conditions to be calculated. Thus single process units are generally represented by simpl ...

The subject of this work is the study of the electrochemical promotion of catalysis (EPOC), also called non-Faradaic electrochemical modification of catalytic activity (NEMCA). In this phenomenon, application of small currents or potentials on catalysts in ...

Linear Solvation-energy Relationships (lser) and Equation-of-state Thermodynamics: on the Extraction of Thermodynamic Information From the Lser Database

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Fate of Cadmium and Lead Nitrates in Water

Tencers: Tension-Constrained Elastic Rods

Gene expression flux analysis reveals specific regulatory modalities of gene expression

Sequential Carrier Transfer Can Accelerate Triplet Energy Transfer from Functionalized CdSe Nanocrystals

Thermodynamics and dielectric response of BaTiO3 by data-driven modeling

Molecular scale description of interfacial mass transfer in phase separated aqueous secondary organic aerosol

Multi-objective optimization and exergoeconomic analysis of a continuous solar-driven system with PCM for power, cooling and freshwater production

Accurate molecular polarizabilities with coupled cluster theory and machine learning

Bridging the gap between atomistic and macroscopic models of homogeneous nucleation

Integrating rate based models into multi-objective optimisation of process designs using surrogate models

Electrochemical promotion of Pt catalysts for gas phase reactions