相关论文: Structure-property-function relationships in tripl…
Achieving damage tolerance in composite materials remains a central challenge in materials science. Conventional strategies often rely on filler incorporation or chemical modification, which can limit energy dissipation and constrain…
To simultaneously achieve high hardness and high toughness in protective coatings remains a fundamental challenge. Here, we harness the superlattice architecture to combine Koehler hardening while the coherent interfaces reduce the crack…
Functional polymers, such as poly(ethylene glycol) (PEG) terminated with a single phosphonic acid, hereafter PEGik-Ph are often applied to coat metal oxide surfaces during post synthesis steps, but are not sufficient to stabilize sub-10 nm…
Microgels are soft colloidal particles constituted by cross-linked polymer networks with a high potential for applications. In particular, after adsorption at a fluid interface, interfacial tension provides two-dimensional (2D) confinement…
We propose a generalisation of molecular density functional theory to describe inhomogeneous solvent mixture, with the objective of modelling electrolytic solutions. Two electrolytic models are presented, both within the HNC approximation.…
We simulate the electronic and transport properties of metal/two-dimensional material/metal vertical heterostructures, with a focus on graphene, hexagonal boron nitride and two phases of molybdenum diselenide. Using density functional…
The phase behavior of ionic fluids on simple cubic and tetragonal (anisotropic) lattices has been studied by grand canonical Monte Carlo simulations. Systems with both the true lattice Coulombic potential and continuous-space $1/r$…
Manufacturing hydrogels with identical electrochemical properties are typically riddled with unresolved inquiries and challenges. Here, we utilized ultra-light graphene flakes to trace the influence of convection phenomena during reactions…
The material class of hybrid organic-inorganic perovskites has risen rapidly from a virtually unknown material in photovoltaic applications a short 7 years ago into a ~20% efficient thin-film solar cell material. As promising as this class…
For applications in nanomedicine, particles need to be functionalized to prevent protein corona formation and or aggregation. Most advanced strategies take advantage of functional polymers and assembly techniques. Nowadays there is an…
The crystal structure of potassium doped picene with an exact stoichiometry (K3C22H14, K3picene from here onwards) has been theoretically determined within Density Functional Theory allowing complete variational freedom of the crystal…
Fibre-reinforced hydrogels are promising materials for biomedical applications due to their strength, toughness, and tunability. However, it remains unclear how to design fibre-reinforced hydrogels for use in specific applications due to…
We performed density functional theory calculations with self-consistent van der Waals corrected exchange-correlation (XC) functionals to capture the structure of black phosphorus and twelve monochalcogenide monolayers and find the…
Cellulose is one of the most versatile substances in the world. Its immense variety of applications was in recent years complemented by interesting nanotechnological applications. The fabrication of complex cellulose-based materials asks…
The construction of density-functional approximations is explored by modeling the adiabatic connection em locally, using energy densities defined in terms of the electrostatic potential of the exchange-correlation hole. These local models…
The structural and thermodynamic properties of fluids whose molecules interact via potentials with a hard-core plus a square well, a square shoulder, and a second square well, are considered. Those properties are derived by using a…
Introducing structural and/or chemical heterogeneity into otherwise ordered crystals can dramatically alter material properties. Lead-based relaxor ferroelectrics are a prototypical example, with decades of investigation having connected…
While hydrogen-rich materials have been demonstrated to exhibit high T$_c$ superconductivity at high pressures, there is an ongoing search for ternary and quaternary hydrides that achieve such high critical temperatures at much lower…
With the increasing demand for personalized health monitoring, wearable sensors have gained attention in medical diagnostics and physiological tracking. Hydrogels, known for their mechanical properties and similarity to biological tissues,…
In this paper we present a detailed computational study of the electronic structure and optical properties of triply-bonded hydrocarbons with linear, and graphyne substructures, with the aim of identifying their potential in opto-electronic…