Related papers: Time-dependent phase quantification and local stru…
Converting neutron scattering data to real-space time-dependent structures can only be achieved through suitable models, which is particularly challenging for geometrically disordered structures. We address this problem by introducing…
Rapid and reliable assessment of the intrinsic reactivity of amorphous aluminosilicates is critical for their application in alkali-activated materials (AAMs) and blended cements. Although physics-informed glass-structure descriptors have…
In this study, in situ quasi-elastic neutron scattering (QENS) has been employed to probe the water dynamics and reaction mechanisms occurring during the formation of NaOH- and Na2SiO3-activated slags, an important class of low-CO2 cements,…
In this work, we present a characterization of phase configuration in water-saturated sintered glass bead samples after oil injection, through the analysis of time-dependent diffusion coefficients obtained from sets of one-dimensional…
X-ray spectroscopy is an important tool for the investigation of matter. X rays primarily interact with inner-shell electrons creating core (inner-shell) holes that will decay on the time scale of attoseconds to few femtoseconds through…
Silver nanocrystals have been prepared by reacting silver nitrate with ascorbic acid in aqueous solution containing a low concentration of a commercial polynaphtalene sulphonate polymer (Daxad 19). Various crystalline morphologies have been…
In this paper, we study the dynamics of the Bose-Hubbard model by using time-dependent Gutzwiller methods. In particular, we vary the parameters in the Hamiltonian as a function of time, and investigate the temporal behavior of the system…
Photoinduced quantum dynamics in molecules have hierarchical temporal structures with different energy scales that are associated with electron and nuclear motions. Femtosecond-to-attosecond transient absorption spectroscopy (TAS) using…
A multiscale scheme combining molecular dynamics (MD) and microscopic phase-field theory is proposed to study the structural phase transformations in solids with inhomogeneous strain field. The approach calculates strain response based on…
Via event-driven molecular dynamics simulations we study kinetics of clustering in assemblies of inelastic particles in various space dimensions. We consider two models, viz., the ballistic aggregation model (BAM) and the freely cooling…
Results are presented from numerical experiments aiming at the computation of stochastic phase-field models for phase transformations by coarse-graining molecular dynamics. The studied phase transformations occur between a solid crystal and…
To date X-ray spectroscopy has become a routine tool that can reveal highly local and element-specific information on the electronic structure of atoms in complex environments. Here, we focus on nuclear dynamical effects in X-ray spectra…
Hard sphere suspensions are well recognized model systems of statistical physics and soft condensed matter. We here investigate the temporal evolution of the immediate environment of nucleating and growing crystals and/or their global scale…
The differences in H2O2 production between conventional (CONV) and ultra-high dose rate (UHDR) irradiations in water radiolysis are still not fully understood. The lower levels of this radiolytic species, as a critical end product of water…
We study the kinetics of absorption of water in portland cement mortars added with 60, 70 and 80% of granulated blast furnace slag (GGBS or Slag) cured in water and at open air and preheating at 50 and 100 C.A mathematical model is…
We present extensive results from 2-dimensional simulations of phase separation kinetics in a model with order-parameter dependent mobility. We find that the time-dependent structure factor exhibits dynamical scaling and the scaling…
We report total energy calculations for different crystal structures of NaNbO$_3$ over a range of unit cell volumes using the all-electron full-potential (L)APW method. We employed both the local-density approximation (LDA) and the Wu-Cohen…
We propose a real-time time-dependent ab__initio approach within a configuration-interaction-singles ansatz to decompose the high-harmonic generation (HHG) signal of molecules in terms of individual molecular-orbital (MO) contributions.…
We have investigated the dynamics of Na ions in amorphous Na2Si2O5, a potential solid electrolyte material for Na-battery. We have employed quasielastic neutron scattering (QENS) technique in the amorphous Na2Si2O5 from 300 to 748 K to…
We report the Nucleated Atomistic Grain Growth Simulator (NAGGS) as a new tool to model the growth of realistic nanosized dust grains through the progressive accretion of monomers onto a nucleated seed. NAGGS can be used with open source…