相关论文: Stabilizing $\gamma$-MgH$_2$ at Nanotwins in Mecha…
Twinning is an important deformation mode in plastically deformed hexagonal close-packed materials. The extremely high twin growth rates at the nanoscale make atomistic simulations an attractive method for investigating the role of…
Developing materials that can withstand the intense environments of nuclear fusion reactors is critical in developing long-term commercial viability for energy production. Tungsten is the primary candidate as a plasma facing material due to…
The structure, lattice dynamics and mechanical properties of the magnesium hydroxide have been investigated with static density functional theory calculations as well as \it {ab initio} molecular dynamics. The hypothesis of a superstructure…
Structural modulation is a key ingredient behind the extraordinary (magneto)elastic response of Ni-Mn-Ga martensite, yet its link to fine twinned microstructure and twin-boundary supermobility remains unresolved. Here we analyse martensitic…
Hydrogen in metals is a significant research area with far-reaching implications, encompassing diverse fields such as hydrogen storage, metal-insulator transitions, and the recently emerging phenomenon of room-temperature ($\textit{$T_C$}$)…
We present a theoretical description of a mechanism for self assembly in binary soft nanoparticle systems of the type which were studied experimentally by Talapin et al [1]. We focus on, in particular, the conditions for formation of…
Understanding the mechanical instabilities of two-dimensional membranes has strong connection to the subjects of structure instabilities, morphology control and materials failures. In this work, we investigate the plastic mechanism…
Theory is presented for the phase stability of mixtures containing nanospheres and non-adsorbing reversible supramolecular polymers. This was made possible by incorporating the depletion thickness and osmotic pressure of reversible…
Bio-conjugated nanomaterials play a promising role in the development of novel supramolecular structures, molecular machines, and biosensing devices. In this study, lipid-conjugated gold nanoparticles were synthesized and allowed to form a…
We use dedicated microfluidic devices to expose soft hydrogel particles to a rapid change in the externally applied osmotic pressure and observe a non-monotonic response: After an initial rapid compression the particle slowly reswells to…
The spatial arrangement of components within an mRNA encapsulating nanoparticle has consequences for its thermal stability, which is a key parameter for therapeutic utility. The mesostructure of mRNA nanoparticles formed with cationic…
The compressive and post-buckling behavior of Ti2C and Ti2CO2 MXene nanosheets is studied using large-scale reactive molecular dynamics simulations. Nanosheets are subjected to uniaxial, biaxial, and shear loads to investigate their…
Hydrogen technology is set to be a key energy alternative for mitigating pollution and reducing CO$_2$ emissions. However, the current storage mechanism of hydrogen molecules in carbon fibre tanks detracts from the fuel economy of hydrogen…
We have used diffusion Monte Carlo (DMC) calculations to study the structural properties of magnesium hydride (MgH$_2$), including the pressure-volume equation of state, the cohesive energy and the enthalpy of formation from magnesium bulk…
Droplet-based microfluidics has emerged as a powerful technology for the miniaturization and automation of biochemical assays. The replacement of surfactants by nanoparticles as interfacial stabilizers has gained increasing interest.…
Self-assembly processes provide the means to achieve scalable and versatile metamaterials by "bottom-up" fabrication. Despite their enormous potential, especially as a platform for energy materials, self-assembled metamaterials are often…
We used molecular dynamics simulations to predict the steady state crystal shape of naphthalene grown from ethanol solution. The simulations were performed at constant supersaturation by utilizing a recently proposed algorithm [Perego et…
In this work, we develop and analyze adaptive feedback control strategies to stabilize and confine a nanoparticle at the unstable intensity minimum of an optical double-well potential. The resulting stochastic optimal control problem for a…
Plasmonic antennas, leveraging localized surface plasmon resonance (LSPR), hold significant promise for efficiently trapping nanoscale particles at low power levels. However, their effectiveness is hindered by photothermal effects in…
The excitation of plasmonic nanoparticles by incident electromagnetic waves at frequencies near their subwavelength resonances induces localized heat generation in the surrounding medium. We develop a mathematical framework to rigorously…