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Cementite Fe3C is studied with first-principles calculations. Two possible positions of carbon atoms in the iron sublattice are considered: with prismatic or octahedral environment. Mossbauer spectra (MS) with parameters calculated for both…
Microbially induced calcite precipitation (MICP) is a new and sustainable technology which utilizes biochemical processes to create barriers by calcium carbonate cementation; therefore, this technology has a potential to be used for sealing…
In this paper, we investigated the annealing experiments of poly(mercaptopropylmethylsiloxane, PMMS) confined within two types of porous templates (anodic aluminium oxide, AAO, and silica) characterized by different pore diameter, d=…
By performing density functional theory-based calculations, we investigate how hydrogen atom interacts with the surfaces of monolayer PbI2 and how one and two side hydrogenation modify its structural, electronic, and magnetic properties.…
Blebs are balloon-shaped membrane protrusions that form during many physiological processes. Using computer simulation of a particle-based model for self-assembled lipid bilayers coupled to an elastic meshwork, we investigated the phase…
Hydrogen atoms absorbed by metals in the hydrogen-containing environments can lead to the premature fracture of the metal components used in load-bearing conditions. Since metals used in practice are mostly polycrystalline, grain boundaries…
A new class of implicit-explicit (IMEX) methods combined with a p-adaptive mixed finite element formulation is proposed to simulate the diffusion of reacting species. Hierarchical polynomial functions are used to construct an…
It has been discovered that kinetics of structural changes in Pd and Pd-alloys under the influence of dissolved hydrogen seems to be non-trivial. As a rule, structural changes in these systems include correlation changes of co-existing…
We created 4 p-Si models and 4 p-Si:H models all with 50% porosity. The models contain 32, 108, 256 and 500 silicon atoms with a pore parallel to one of the simulational cell axes and a regular cross-section. We obtained the densities of…
The bond fluctuation model with a bond potential has been applied to investigation of the glass transition of linear chains and chains with a regular disposition of small branches. Cooling and subsequent heating curves are obtained for the…
Recent data on hadron multiplicities in central Pb+Pb collisions at 158A GeV/c at mid-rapidity are analyzed within the concept of chemical freeze-out. A non-uniformity of the baryon chemical potential along the beam axis is taken into…
Metal Laser Powder Bed Fusion (PBF-LB/M) is a leading additive manufacturing technique in which part quality and grain morphology are highly dependent on process parameters. Numerous studies of process variations, such as laser power, scan…
We report herein, the potential of raw pinecone powder (PCP) and pinecone biochar (PCBC) as alternatives to activated carbon used in Permeable Adsorptive Barriers (PABs) for the in situ remediation of polluted groundwater. A constructed…
Drug delivery systems represent a promising strategy to treat cancer and to overcome the side effects of chemotherapy. In particular, polymeric nanocontainers have attracted major interest because of their structural and morphological…
Mineral dissolution in porous media is classically partitioned into static regimes within the Pe-Da plane, but this framework fails to capture the dissolution behavior of structurally complex rocks. Using three-dimensional micro-continuum…
Vertebroplasty is a minimally invasive surgical procedure used to treat vertebral fractures, which conventionally involves injecting polymethylmethacrylate (PMMA) bone cement into the fractured vertebra. A common risk associated with…
Exchange couplings are fundamental to our understanding of many physical phenomena in condensed matter physics and material science. Model systems provide a controlled environment to investigate such phenomena, effectively. In this study,…
To computationally investigate the recent experimental finding such that extracellular ATP release caused by exogeneous mechanical forces promote wound closure, we introduce a mathematical model, the Cellular Pots Model (CPM), which is a…
Many porous media are mixtures of inert and reactive materials, manifesting spatio-chemical heterogeneity. We study the evolution of scalar transport in a chemically heterogeneous material that mimics a green roof soil substrate,…
The systematics of Statistical Model parameters extracted from heavy-ion collisions at lower energies are exploited to extrapolate in the LHC regime. Predictions of various particle ratios are presented and particle production in central…