相关论文: Bond Stiffening in Nanoclusters and its Consequenc…
The effect of ring stiffness and pressure on the glassy dynamics of a thermal assembly of two-dimensional ring polymers is investigated using extensive coarse-grained molecular dynamics simulations. In all cases, dynamical slowing down is…
The buckling effects due to BN-bonds in BN-codoped silicene, BSi$_6$N, on structural stability, electronic band structure, and mechanical, thermal and optical properties are studied systematically by first-principle calculations within…
The sensitive dependence of the cluster ion dissociation behavior on the elastic response of the target metal is experimentally demonstrated. Five types of metal are bombarded with cluster ions consisting of thousands of argon atoms at an…
Covalent molecules are characterized by directed bonds, which provide stability-of-form to the molecules relative atomic positions. In contrast, bulk metals are characterized by delocalized bonds, where a large number of resonance…
It has been puzzling that the Raman optical modes shift to lower frequency (or termed as optical mode softening) associated with creation of Raman acoustic modes that shift to higher energy (or called as acoustic hardening) upon nanosolid…
Reactivity of Aluminum Clusters has been found to exhibit size sensitive variations. This work is motivated by a recent report1 predicting higher reactivity of melted Aluminum clusters towards the N2 molecule as compared to the non-melted…
We present large-scale molecular dynamics simulations to study the free evolution of granular gases. Initially, the density of particles is homogeneous and the velocity follows a Maxwell-Boltzmann (MB) distribution. The system cools down…
We investigate the dynamic evolution of heterogeneity in shear-thickening suspensions subjected to swirling excitation with a free surface. The uniform state of such a system may lose its stability when the oscillation frequency is above a…
A unique property of metal nanoclusters is the "superatom" shell structure of their delocalized electrons. The electronic shell levels are highly degenerate and therefore represent sharp peaks in the density of states. This can enable…
The conformational dynamics of single-stranded nucleic acids are fundamental for nucleic acid folding and function. However, their elementary chain dynamics have been difficult to resolve experimentally. Here we employ a combination of…
Stress-strain relations for random packings of entangling chains under triaxial compression can exhibit strain stiffening and sustain stresses several orders-of-magnitude beyond typical granular materials. X-ray tomography reveals the…
The isothermal, isobaric spontaneous crystallization of a supercooled polymer melt is investigated by MD simulation of an ensemble of fully-flexible linear chains. Frustration is introduced via two incommensurate length scales set by the…
We report results of a systematic study of structural, vibrational and thermodynamical properties of 34-atom bimetallic nanoparticles from the AgnCu34-n family using model interaction potentials as derived from the embedded atom method and…
The structural, electronic and magnetic properties of Co$_n$ clusters ($n=2-$20) have been investigated using density functional theory within the pseudopotential plane wave method. An unusual hexagonal growth pattern has been observed in…
The evolution of the magnetic moment in iron clusters containing 20 to 400 atoms is investigated using first-principles numerical calculations based on density-functional theory and real-space pseudopotentials. Three families of clusters…
Elastic properties and internal states of isotropic sphere packings are studied by numerical simulations. Several numerical protocols to assemble dense configurations are compared. One, which imitates experiments with lubricated contacts,…
Structural and dynamical characteristics pertaining to the solvation of an excess proton in liquid-like nanoclusters of the type [H$_2$O]$_n$ are investigated using Molecular Dynamics experiments. Three different aggregate sizes were…
The impact of confinement on self-assembly of particles interacting with short-range attraction and long-range repulsion (SALR) potential is studied for thermodynamic states corresponding to local ordering of clusters or layers in the bulk.…
The interplay between static and dynamic disorder and collective optical response in molecular ensembles is an important characteristic of nanoplasmonic and nanophotonic molecular systems. Here we investigate the cooperative superradiant…
We report a molecular dynamics simulation of a supercooled simple monatomic glass-forming liquid. It is found that the onset of the supercooled regime results in formation of distinct domains of slow diffusion which are confined to the…