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Bone remodeling is a complex process involving cell-cell interactions, biochemical signaling and mechanical stimuli. Early models of the biological aspects of remodeling were non-spatial and focused on the local dynamics at a fixed location…
Point defect species and concentrations in metastable Fe-C alloys are determined using density functional theory and a constrained free-energy functional. Carbon interstitials dominate unless iron vacancies are in significant excess,…
Virus binding to a surface results at least locally, at the contact area, in stress and potential structural perturbation of the virus cage. Here we address the question of the role of substrate-induced deformation in the overall virus…
Most elemental metals under ambient conditions adopt simple structures such as BCC, FCC and HCP in specific groupings across the Periodic Table, and on compression, many of these elements undergo transitions to surprisingly complex…
The mechanism underlying the long-range interstitial migration of nonequilibrium impurity interstitial species is used to simulate arsenic redistribution in ion implantation. An excellent agreement of the calculated arsenic concentration…
Short-term physico-chemical reactions at the interface between bioactive glass particles and biological fluids are studied and we focus our attention on the measurements of O/Si atomic ratio. The studied bioactive glass is in the…
Nanotechnology has been one of the fastest growing fields in the last three decades. Nanomaterials (sized 1-100 nm) has a wide spectrum of potential applications in many fields, applied as coating materials or in treatment and diagnosis.…
Abstract The transport of nutrients or signal constituents that stimulate growth of bone tissue is supposed to be affected by a static mechanical load. It follows from basic thermodynamical principles that constituents causing volumetric…
Supercrystalline nanocomposites (SCNCs) are inorganic-organic hybrid materials with a unique periodic nanostructure, and as such they have been gaining growing attention for their intriguing functional properties and parallelisms with…
Bone structure is generally hierarchically organized into organic (collagen, proteins,...), inorganic (hydroxyapatite (HAP)) components. However, many fundamental mechanisms of the biomineralization processes such as HAP formation, the…
We present a new theoretical approach to neutrino-impact atomic excitation and/or ionization due to neutrino magnetic moments. The differential cross section of the process is given by a sum of the longitudinal and transverse terms, which…
Ion-implantation is a useful technique to study irradiation damage in nuclear materials. To study He effects in nuclear fusion conditions, He is co-implanted with damage ions to reproduce the correct He/dpa ratios in the desired or…
Ion diffusion is a central part of materials physics of fabrication, deformation, phase transformation, structure stability and electrochemical devices. Conventional theory focuses on the defects that mediate diffusion and explains how…
Selectively heating a microscopic colloidal particle embedded in a soft elastic matrix is a situation of high practical relevance. For instance, during hyperthermic cancer treatment, cell tissue surrounding heated magnetic colloidal…
The influence of correlation effects on the orbital moments for transition metals and their alloys is studied by first-principle relativistic Density Functional Theory in combination with the Dynamical Mean-Field Theory. In contrast to the…
Breathing transitions represent recently discovered adsorption-induced structural transformations between large-pore and narrow-pore conformations in bistable metal-organic frameworks, such as MIL-53. We present a multiscale physical…
Using first-principles calculations, we demonstrate that the magnetic exchange interaction and the magnetocrystalline anisotropy of biatomic Fe chains grown in the trenches of the 5x1 reconstructed Ir(001) surface depend sensitively on the…
Transition metal ions play crucial roles in the structure and function of numerous proteins, contributing to essential biological processes such as catalysis, electron transfer, and oxygen binding. However, accurately modeling the…
Recent advances in experimental and computational techniques have allowed for an accurate description of the adsorption of ionic liquids on metallic electrodes. It is now well established that they adopt a multi-layered structure, and that…
We present theoretical tools for predicting and reducing the effects of atomic interactions in Bose-Einstein condensate (BEC) interferometry experiments. To address mean-field shifts during free propagation, we derive a robust scaling…