Related papers: Collective Buckling in Metal-Organic Framework Mat…
Cooperative optical effects are enabled and controlled by interactions between molecular dipoles, meaning that their mutual orientation is of paramount importance to, for example, superabsorbing light-harvesting antennas. Here we show how…
The potential to utilize metal-organic frameworks as a replacement for rare earth materials as well as in technological applications has prompted increased interested in this material class. The simulation of organic materials, including…
Metal-organic frameworks (MOFs) are promising materials for gas sensing but are often limited to single-use detection. We demonstrate a hybridization strategy synergistically deploying conductive MOFs (cMOFs) and conductive polymers (cPs)…
The Hamiltonian mean-field (HMF) model is a system of fully coupled rotators which exhibits a second-order phase transition at some critical energy in its canonical ensemble. We investigate the case where the interaction between the rotors…
Active solids consist of elastically coupled out-of-equilibrium units performing work. They are central to autonomous processes, such as locomotion, self-oscillations and rectification, in biological systems,designer materials and robotics.…
Electrocatalytic CO2 reduction technology is key to mitigating greenhouse gas emissions and the energy crisis. However, controlling the selectivity of CO2RR products at low overpotential remains a challenge. In this paper, we predicted five…
We present a novel phenomenological theory describing how topological constraints in prime-knot ring polymers induce collective (cooperative) modes of motion. In low-complexity knots, chain segments can move quasi-independently. However, as…
We present a mean-field calculation of the phase diagram of a simple model of localized moments, in the hexagonal uranium heavy-fermion compounds. The model considers a non-Kramers quadrupolar doublet ground state magnetically coupled with…
Defect engineering has arisen as a promising approach to tune and optimise the adsorptive performance of metal-organic frameworks. However, the balance between enhanced adsorption and structural stability remains an open question. Here both…
We present a generalised phase field-based formulation for predicting fatigue crack growth in metals. The theoretical framework aims at covering a wide range of material behaviour. Different fatigue degradation functions are considered and…
Topological defects are crucial to the thermodynamics and structure of condensed matter systems. For instance, when incorporated into crystalline membranes like graphene, disclinations with positive and negative topological charge…
In this paper, we study a class of multi-order fractional nonlinear delay systems. Our main contribution is to show the (local or global) Mittag-Leffler stability of systems when some structural assumptions are imposed on the "vector…
Molecular dynamics simulations are performed to investigate the misfit strain-induced buckling of the transition-metal dichalcogenide (TMD) lateral heterostructures, denoted by the seamless epitaxial growth of different TMDs along the…
Ordered, collective motions commonly arise spontaneously in systems of many interacting, active units, ranging from cellular tissues and bacterial colonies to self-propelled colloids and animal flocks. Active phases are especially rich when…
Covalent-organic frameworks (COFs) are intriguing platforms for designing functional molecular materials. Here, we present a computational study based on van der Waals dispersion-corrected hybrid density functional theory calculations to…
Efficient detection of harmful organic volatile compounds is a major health and environmental need in industrialized societies. Tailor-made metal-organic frameworks and other coordination polymers are emerging as promising sensing molecular…
In this paper, we study modulation instabilities (MI) in a one-dimensional chain configuration of a flexible mechanical metamaterial (flexMM). Using the lumped element approach, flexMMs can be modeled by a coupled system of discrete…
Understanding thin sheets, ranging from the macro to the nanoscale, can allow control of mechanical properties such as deformability. Out-of-plane buckling due to in-plane compression can be a key feature in designing new materials. While…
At high densities fluids of strongly dipolar spherical particles exhibit spontaneous long-ranged orientational order. Typically, due to demagnetization effects induced by the long range of the dipolar interactions, the magnetization…
A combination of variable-temperature neutron scattering, reverse Monte Carlo analysis and direct Monte Carlo simulation is used to characterise the emergence of magnetic order in the metal--organic framework (MOF) Tb(HCOO)$_3$ over the…