相关论文: The thermo-mechanical behavior of low-dimensional …
The associative interaction, such as hydrogen bonding, can bring about versatile functionalities to polymer systems, which has been investigated by tremendous researches, but the fundamental understanding on association process is still…
For substitutional alloys, typically refered to as classical discrete systems under constant composition, we theoretically examine the role of hidden structure information on evolution of nonlinearity (i.e., correspondence between a set of…
Under many conditions, biomolecules and nanoparticles associate by means of attractive bonds, due to hydrophobic attraction. Extracting the microscopic association or dissociation rates from experimental data is complicated by the…
We study at- and out-of-equilibrium dynamics of a single homopolymer chain at low temperature using molecular dynamics simulations. The main quantities of interest are the average root mean square displacement of the monomers below the…
Mutual information between local stress and local non-affine deformation is proposed as a collective field variable quantifying the {\em local softness} of soft materials. The liquid-solid transition in a simple liquid is considered as a…
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…
Hybrid molecular dynamics/Monte Carlo simulations used to study melts of unentangled, thermoreversibly associating supramolecular polymers. In this first of a series of papers, we describe and validate a model that is effective in…
What are the molecular mechanisms that dictate protein-protein binding stability and whether those are related to the ones behind protein fold stability are still largely open questions. Indeed, despite many past efforts, we still lack…
Many experimental techniques such as tagging photodissociation and helium nanodroplet isolation spectroscopy operate at very low temperatures in order to investigate hydrogen bonding. To elucidate the differences between such ultra-cold and…
Elucidating the atomic structure of liquid and glass is one of the important open questions in condensed matter physics. In the conventional bottom-up approach one starts with focusing on an atom and the short-range order of its neighboring…
We consider the mechanism of elastic strains and stresses as the main controlling factor of structure change under the influence of temperature, magnetic field, hydrostatic pressure. We should take into account that the energy of elastic…
The influence of spatial confinement on the thermally excited stochastic cation dynamics of the room-temperature ionic liquid 1-N-butylpyridinium bis-((trifluoromethyl)sulfonyl)imide ([BuPy][Tf_2N]) inside porous carbide-derived carbons…
The present-day nanodevice dimensions continuously shrink, with the aim to prolong Moore's law. As downsizing meticulously persists, undesirable dynamic defects, which cause low-frequency noise and structural instability, play detrimental…
Anharmonic lattice vibrations govern the thermal dynamics in materials and present how the atoms interact and how they conduct heat. An indepth understanding of the microscopic mechanism of phonon anharmonicity in condensed systems is…
Carbon nanotubes are modeled as point particle configurations in the framework of Molecular Mechanics, where interactions are described by means of short range attractive-repulsive potentials. The identification of local energy minimizers…
Although jammed granular systems are athermal, several thermodynamic-like descriptions have been proposed which make quantitative predictions about the distribution of volume and stress within a system and provide a corresponding…
The approach of nonequilibrium evolution thermodynamics earlier offered is developed. It helps to describe the processes of defect formation within the adiabatic approximation. The basic equations system depends on the initial defects…
We consider films and filaments of nanoscale thickness on thermally conductive substrates exposed to external heating. Particular focus is on metal films exposed to laser irradiation. Due to short length scales involved, the absorption of…
We introduce a new dynamic light scattering method, termed photon correlation imaging, which enables us to resolve the dynamics of soft matter in space and time. We demonstrate photon correlation imaging by investigating the slow dynamics…
We investigate by Molecular-Dynamics simulations the fast mobility - the rattling amplitude of the particles temporarily trapped by the cage of the neighbors - in mildly supercooled states of dense molecular (linear trimers) and atomic…