相关论文: Structure-property-function relationships in tripl…
We have performed exhaustive multicanonical Monte Carlo simulations of three 12-residue synthetic peptides in order to investigate the thermodynamic and structural properties as well as the characteristic helix-coil transitions. In these…
We report a computer simulation study of a model gel-former obtained by modifying the three-body interactions of the Stillinger-Weber potential for silicon. This modification reduces the average coordination number and consequently shifts…
The submicron- and micron-scale structures of composite hydrogels based on bacterial cellulose (BC) and polyacrylamide were studied by spin-echo small-angle neutron scattering (SESANS). These hydrogels were synthesized via free-radical…
A method is proposed for the characterisation of the entropy of cellular structures, based on the compactivity concept for granular packings. Hamiltonian-like volume functions are constructed both in two and in three dimensions, enabling…
Here, we correlate the nanoscale morphology and chemical composition of solid electrolyte interphases (SEI) with the electrochemical property of graphite-based composite electrodes. Using electrochemical strain microscopy (ESM) and X-ray…
Heterostructured material systems devoid of ferroic components are presumed not to display ordering associated with ferroelectricity. In heterostructures composed of transition metal oxides, however, the disruption introduced by an…
We present a systematic study that clarifies validity and limitation of current hybrid functionals in density functional theory for structural and electronic properties of various semiconductors and insulators. The three hybrid functionals,…
We present an implementation in a linear-scaling density-functional theory code of an electronic enthalpy method, which has been found to be natural and efficient for the ab initio calculation of finite systems under hydrostatic pressure.…
Fast-cooling after sintering or annealing of BiFeO3-BaTiO3 mixed oxide ceramics yields core-shell structures that give excellent functional properties, but their precise phase assemblage and nanostructure remains an open question. By…
We investigate the binding of single and quadruple hydrogen molecules on a positively charged Ca ion. By comparing with benchmark quantum Monte Carlo (QMC) calculations we demonstrate wide variability in other more approximate electronic…
The paper is an excursus on potential acid-base adducts formed by an unsaturated main group or transition metal species and P atoms of phosphorene (P n ), which derives from the black phosphorus exfoliation. Various possibilities of…
In this paper, the objective is to assess the histomechanical effects of collagen proteolysis in arteries under loading conditions reproducing in vivo environment. Thirteen segments of common porcine carotid arteries (8 proximal and 5…
Hydrogels are attractive and versatile gel-based structures consisting of three-dimensional networks of hydrophilic polymers with unique properties that can retain a large amount of water and be tailor-designed according to specific…
Collagen networks provide the main structural component of most tissues and represent an important ingredient for bio-mimetic materials for bio-medical applications. Here we study the mechanical properties of stiff collagen networks derived…
We generalize the Hyperbolic Fracton Model from the $\{5,4\}$ tessellation to generic tessellations, and investigate its core properties: subsystem symmetries, fracton mobility, and holographic correspondence. While the model on the…
We propose a new conceptual approach to reach unattained dissipative properties based on the friction of slender concentric sliding columns. We begin by searching for the optimal topology in the simplest telescopic system of two concentric…
This study examines electrostatic screening effects in graphene using tight binding calculations based on the Binding energy and Bond Charge model and a modified version of it. The results indicate that the modified BBC potential decays in…
A binary mixture of ferroelectric liquid crystals (FLCs) was used for the design of a channel waveguide. The FLCs possess two important functionalities: a chromophore with a high hyperpolarizability $\beta$ and photoreactive groups. The…
Lipid lamellar hydrogels are rare soft fluids composed of a phospholipid lamellar phase instead of fibrillar networks. The mechanical properties of these materials are controlled by defects, induced by local accumulation of a polymer or…
Colloidal systems find important applications ranging from fabrication of photonic crystals to direct probing of phenomena typically encountered in atomic crystals and glasses. New applications - such as nanoantennas, plasmonic sensors, and…