RESUMEN
We theoretically investigate high-pressure effects on the atomic dynamics of metallic glasses. The theory predicts compression-induced rejuvenation and the resulting strain hardening that have been recently observed in metallic glasses. Structural relaxation under pressure is mainly governed by local cage dynamics. The external pressure restricts the dynamical constraints and slows down the atomic mobility. In addition, the compression induces a rejuvenated metastable state (local minimum) at a higher energy in the free-energy landscape. Thus, compressed metallic glasses can rejuvenate and the corresponding relaxation is reversible. This behavior leads to strain hardening in mechanical deformation experiments. Theoretical predictions agree well with experiments.
RESUMEN
We propose a theoretical model to elucidate intermolecular electrostatic interactions between a virus and a substrate. Our model treats the virus as a homogeneous particle having surface charge and the polymer fiber of the respirator as a charged plane. Electric potentials surrounding the virus and fiber are influenced by the surface charge distribution of the virus. We use Poisson-Boltzmann equations to calculate electric potentials. Then, Derjaguin's approximation and a linear superposition of the potential function are extended to determine the electrostatic force. In this work, we apply this model for coronavirus or SARS-CoV-2 case and numerical results quantitatively agree with prior simulation. We find that the influence of fiber's potential on the surface charge of the virus is important and is considered in interaction calculations to obtain better accuracy. The electrostatic interaction significantly decays with increasing separation distance, and this curve becomes steeper when adding more salt. Although the interaction force increases with heating, one can observe the repulsive-attractive transition when the environment is acidic.
RESUMEN
We theoretically investigate equilibrium behaviors and photothermal effects of a flexible plasmonic metamaterial composed of aramid nanofibers and gold nanoparticles. The fiber matrix is considered as an external field to reconfigure a nanoparticle assembly. We find that the heating process tunes particle-particle and fiber-particle interactions, which alter adsorption of nanoparticles on fiber surfaces or clustering in pore spaces. Thus, it is possible to control the nanoparticle self-assembly by laser illumination. Gold nanoparticles strongly absorb radiations and efficiently dissipate absorbed energy into heat. By solving the heat transfer equation associated with an effective medium approximation, we calculate the spatial temperature rise. Remarkably, our theoretical results quantitatively agree with prior experiments. This indicates that we can ignore plasmonic coupling effects induced by particle clustering. Effects of the laser spot size and intensity on the photothermal heating are also discussed.
RESUMEN
The photothermal energy conversion in hanging and floating polyaniline (PANi)-cotton fabrics is investigated using a model based on the heat diffusion equation. Perfect absorption and anti-reflection of wet hanging PANi-cotton fabrics cause quick transfer of total incident light into water confining nearly 100% of the sunlight. As a result, a hanging membrane is found to have more attractive properties than a floating above water fabric. We find, however, that the photothermal properties of a floating PANi-cotton membrane can greatly be enhanced by dispersing TiN nanoparticles in the water below the fabric. The calculated temperature gradients for TiN nanoparticle solutions show that the absorbed energy grows with increasing the nanoparticle density and that the photothermal process occurs mostly near the surface. The collective heating effects depend on the size and density of nanoparticles, which can further be used to modulate the photothermal process.
RESUMEN
Theoretical approaches are formulated to investigate the molecular mobility under various cooling rates of amorphous drugs. We describe the structural relaxation of a tagged molecule as a coupled process of cage-scale dynamics and collective molecular rearrangement beyond the first coordination shell. The coupling between local and non-local dynamics behaves distinctly in different substances. Theoretical calculations for the structural relaxation time, glass transition temperature, and dynamic fragility are carried out over twenty-two amorphous drugs and polymers. Numerical results have a quantitatively good accordance with experimental data and the extracted physical quantities using the Vogel-Fulcher-Tammann fit function and machine learning. The machine learning method reveals the linear relation between the glass transition temperature and the melting point, which is a key factor for pharmaceutical solubility. Our predictive approaches are reliable tools for developing drug formulations.