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Dissolved manganese (Mn) is a biologically essential element, and its oxidised form is involved in the removal of trace elements from ocean waters. Recently, a large number of highly accurate Mn measurements have been obtained in the…
The high-pressure properties of fluorine and chlorine are not yet well understood because both are highly reactive and volatile elements, which has made conducting diamond anvil cell and x-ray diffraction experiments a challenge. Here we…
We study the properties of a polycarbonate melt near a nickel surface as a model system for the interaction of polymers with metal surfaces by employing a multiscale modeling approach. For bulk properties a suitably coarse grained bead…
In this work we investigate the effects of the environment on the X-ray photoelectron spectra of hydrogen chloride and the chloride ions adsorbed on ice surfaces, as well as of chloride ions in water droplets. In our approach, we combine a…
Photochemical escape is an important process for oxygen escape from present Mars. In this work, a 1-D Monte-Carlo Model is developed to calculate escape rates of energetic oxygen atoms produced from O2+ dissociative recombination reactions…
Microfluidic fuel cells (MFCs) are microfluidic electrochemical conversion devices that are used to power small pieces of electrical equipment. Their performance relies on the improvement of the mass transfer of the reactants at the…
We use the effective Lagrangian formalism to describe quark mixing. The new W, Z and H couplings generalizing the CKM matrix and the GIM mechanism fulfil relations and inequalities which allow to discriminate among different SM extensions.…
Based on the earlier obtained equations of state for the ternary systems H2O-CO2-CaCl2 and H2O-CO2-NaCl, an equation of state for the four-component fluid system H2O-CO2-NaCl-CaCl2 is derived in terms of the Gibbs excess free energy. A…
We argue that the strongly coupled quark-gluon plasma formed at LHC and RHIC can be considered as a chiral superfluid. The "normal" component of the fluid is the thermalized matter in common sense, while the "superfluid" part consists of…
Parsing chemical reaction diagrams from scientific literature is challenging due to heterogeneous layouts, intertwined visual elements, and the difficulty of integrating recognition and reasoning. Existing vision-language models advance…
The determination of chemical mixture components is vital to a multitude of scientific fields. Oftentimes spectroscopic methods are employed to decipher the composition of these mixtures. However, the sheer density of spectral features…
With the widespread use of the internet, it has become increasingly crucial to extract specific information from vast amounts of academic articles efficiently. Data mining techniques are generally employed to solve this issue. However, data…
Isothermal-isobaric molecular dynamics simulations have been performed to examine an ample set of properties of the model water-N,N-dimethylformamide (DMF) mixture as a function of composition. The SPC-E and TIP4P-Ew water models together…
Metal-organic frameworks (MOFs) have emerged as promising materials for carbon capture applications due to their high CO2 capacities and tunable properties. Amongst the many possible MOFs, metal-substituted compounds based on M-DOBDC and…
First-principles calculations are a cornerstone of modern surface science and heterogeneous catalysis. However, accurate reaction energies and barrier heights are frequently inaccessible due to the approximations demanded by the large…
This paper presents the first implementation of a coupling between advanced wave function theories and molecular density functional theory (MDFT). This method enables the modeling of solvent effect into quantum mechanical (QM) calculations…
This paper introduces a novel method for characterizing fracture mechanisms in composite materials using 3D image data gained by computed tomography (CT) measurements. In mineral liberation, the understanding of these mechanisms is crucial,…
In Maples et al. (2018) we introduced Robust Chauvenet Outlier Rejection, or RCR, a novel outlier rejection technique that evolves Chauvenet's Criterion by sequentially applying different measures of central tendency and empirically…
Obtaining the atomistic structure and dynamics of disordered condensed phase systems from first principles remains one of the forefront challenges of chemical theory. Here we exploit recent advances in periodic electronic structure to show…
The computational study of strongly-coupled, gas-solid flows at scales relevant to most environmental and engineering applications requires the use of `coarse-grained' methodologies such as the two-fluid model, particle-in-cell approach or…