Related papers: Melting tungsten nanoparticles: a molecular dynami…
We explore the possibility to perform an in-situ transmission electron microscopy (TEM) thermoelectric characterization of materials. A differential heating element on a custom in-situ TEM microchip allows to generate a temperature gradient…
A computational approach to determine the equilibrium structures of nanoclusters in the whole temperature range from 0 K to melting is developed. Our approach relies on Parallel Tempering Molecular Dynamics (PTMD) simulations complemented…
A nanoscale-sized Stirling engine with an atomistic working fluid has been modeled using molecular dynamics simulation. The design includes heat exchangers based on thermostats, pistons attached to a flywheel under load, and a regenerator.…
We perform a generalized-ensemble simulation of a small peptide taking the interactions among all atoms into account. From this simulation we obtain thermodynamic quantities over a wide range of temperatures. In particular, we show that the…
We introduce a combined Restrained MD/Parallel Tempering approach to study the difference in free energy as a function of a set of collective variables between two states in presence of unknown slow degrees of freedom. We applied this…
A proposal for cooling the translational motion of optically levitated magnetic nanoparticles is presented. The theoretical cooling scheme involves the sympathetic cooling of a ferromagnetic YIG nanosphere with a spin-polarized atomic gas.…
We use molecular dynamics simulations to study the melting of gold icosahedral clusters of a few thousand atoms. We pay particular attention to the behavior of surface atoms, and to the equilibrium shape of the cluster. We find that…
Evolution of structure of spherical SiO2 nanoparticles upon cooling from the melt has been investigated via molecular-dynamics (MD) simulations under non-periodic boundary conditions (NPBC). We use the pair interatomic potentials which have…
Magnesium atoms embedded in superfluid helium nanodroplets have been identified to arrange themselves in a metastable network, refered to as foam. In order to investigate the ionization dynamics of this unique structure with respect to a…
We investigated the complete thermodynamic cycle of aluminium nanoparticles through classical molecular dynamics simulations, spanning a wide size range from 200 atoms to 11000 atoms. The aluminium-aluminium interactions are modelled using…
We propose a new statistical mechanics model for the melting transition of DNA. Base pairing and stacking are treated as separate degrees of freedom, and the interplay between pairing and stacking is described by a set of local rules which…
Density--functional simulations have been performed on Na$_{55}$, Na$_{92}$ and Na$_{142}$ clusters in order to understand the experimentally observed melting properties [M. Schmidt \textit{et al.}, Nature (London) \textbf{393}, 238…
The time evolution of temperatures of anisotropic nanoparticles in two and three-body systems are simulated for various relative orientations. Nanoparticles are immersed in a thermal bath at constant temperature. It is shown that in…
PCPDTBT nanostructures have been synthesized via template-assisted method and polymer-melt technique. The morphological, optical and structural properties of the PCPDTBT have been investigated. Melting polymer was used as a driving force to…
The mechanical responses of single crystalline Body-Centered Cubic (BCC) metals, such as molybdenum (Mo), outperform other metals at high temperatures, so much so that they are considered as excellent candidates for applications under…
Ultracold and very cold neutrons (UCN and VCN) interact strongly with nanoparticles due to the similarity of their wavelengths and nanoparticles sizes. We analyze the hypothesis that this interaction can provide efficient cooling of…
Modification of titanium microstructure after propagation of a melting shock wave (SW) generated by a femtosecond laser pulse is investigated experimentally and analyzed using hydrodynamic and atomistic simulations. Scanning and…
Characterizing the melting behaviour of monometallic nanoparticles is a great challenge from both the experimental and the theoretical point of view. To this end, we disclose a universal signature based on the cluster's pair distribution…
Nd_0.67Sr_0.33MnO_3 nanoparticles with the grain size of about 30 nm are prepared by sol-gel method.These nanopowders are annealed at four different temperatures viz. 800 oC, 900 oC, 1000 oC and 1100 oC to study the effect of particle size…
The model and algorithm for the cooling of the magnetized neutron stars are presented. The cooling evolution described by system of parabolic partial differential equations with non-linear coefficients is solved using Alternating Direction…