Related papers: Uncertainties in interfacial excess calculations f…
In this paper we introduce and experimentally compare alternative algorithms to join uncertain relations. Different algorithms are based on specific principles, e.g., sorting, indexing, or building intermediate relational tables to apply…
The uncertainty quantifications of theoretical results are of great importance to make meaningful comparisons of those results with experimental data and to make predictions in experimentally unknown regions. By quantifying uncertainties,…
Atomic radii and charges are two major parameters used in implicit solvent electrostatics and energy calculations. The optimization problem for charges and radii is under-determined, leading to uncertainty in the values of these parameters…
The widespread adoption of machine learning surrogate models has significantly improved the scale and complexity of systems and processes that can be explored accurately and efficiently using atomistic modeling. However, the inherently…
In alloys exhibiting substitutional disorder, the variety of atomic environments manifests itself as a `disorder broadening' in their core level binding energy spectra. Disorder broadening can be measured experimentally, and in principle…
When the theoretical values of the interfacial tension -resulting from the homogeneous distribution of ionic surfactant molecules amongst the interface of emulsion drops- are plotted against the total surfactant concentration, they produce…
Precision measurement of small separations between two atoms or molecules has been of interest since the early days of science. Here, we discuss a scheme which yields spatial information on a system of two identical atoms placed in a…
Biomolecules exhibit conformational fluctuations near equilibrium states, inducing uncertainty in various biological properties in a dynamic way. We have developed a general method to quantify the uncertainty of target properties induced by…
Computational models in chemistry rely on a number of approximations. The effect of such approximations on observables derived from them is often unpredictable. Therefore, it is challenging to quantify the uncertainty of a computational…
We consider the problem of determining, within an elastic isotropic nanoplate in bending, the possible presence of an inclusion made of different elastic material. Under suitable a priori assumptions on the unknown inclusion, we provide…
Molecular-level understanding of the interactions between the constituents of an atomic structure is essential for designing novel materials in various applications. This need goes beyond the basic knowledge of the number and types of…
Recent studies suggest that cosolute mixtures may exert significant non-additive effects upon protein stability. The corresponding liquid-vapor interfaces may provide useful insight into these non-additive effects. Accordingly, in this work…
An analytical solution of the equations describing impurity diffusion due to the migration of nonequilibrium impurity interstitial atoms was obtained for the case of the Robin boundary condition on the surface of a semiconductor. The…
Functional data analysis is proved to be useful in many scientific applications. The physical process is observed as curves and often there are several curves observed due to multiple subjects, providing the replicates in statistical sense.…
Two decades after its introduction, laser-assisted Atom Probe Tomography (La-APT) has demonstrated a unique potential for the study of the 3D distribution of atomic species in semiconductor materials and devices, and in a growing list of…
An asymmetric exclusion model on an open chain with random rates for hopping particles, where overtaking is also possible, is studied numerically and by computer simulation. The phase structure of the model and the density profiles near the…
Predictive simulations of mixed plasma discharges, like deuterium-tritium plasmas, rely on self-consistent models for particle transport. These models have to be validated with interpretive analysis of existing experiments. Accounting for…
I discuss an issue arising in analyzing data from astronomical surveys: accounting for measurement uncertainties in the properties of individual sources detected in a survey when making inferences about the entire population of sources.…
Phonon transmission across an interface between dissimilar crystalline solids is calculated using molecular dynamics simulations with interatomic force constants obtained from first principles. The results reveal that although inelastic…
Solid/liquid interfaces control various processes of technological relevance in the process industry and many fundamental physicochemical phenomena. This work examines the link between the atomistic description of mass transfer at…