Transport and Helfand moments in the Lennard-Jones fluid. II. Thermal Conductivity

The thermal conductivity is calculated with the Helfand-moment method in the Lennard-Jones fluid near the triple point. The Helfand moment of thermal conductivity is here derived for molecular dynamics with periodic boundary conditions. Thermal conductivity is given by a generalized Einstein relation with this Helfand moment. We compute thermal conductivity by this new method and compare it with our own values obtained by the standard Green-Kubo method. The agreement is excellent.Comment: Submitted to the Journal of Chemical Physic

Transport and Helfand moments in the Lennard-Jones fluid. I. Shear viscosity

We propose a new method, the Helfand-moment method, to compute the shear viscosity by equilibrium molecular dynamics in periodic systems. In this method, the shear viscosity is written as an Einstein-like relation in terms of the variance of the so-called Helfand moment. This quantity, is modified in order to satisfy systems with periodic boundary conditions usually considered in molecular dynamics. We calculate the shear viscosity in the Lennard-Jones fluid near the triple point thanks to this new technique. We show that the results of the Helfand-moment method are in excellent agreement with the results of the standard Green-Kubo method.Comment: Submitted to the Journal of Chemical Physic

Methods of calculation of a friction coefficient: Application to the nanotubes

In this work we develop theoretical and numerical methods of calculation of a dynamic friction coefficient. The theoretical method is based on an adiabatic approximation which allows us to express the dynamic friction coefficient in terms of the time integral of the autocorrelation function of the force between both sliding objects. The motion of the objects and the autocorrelation function can be numerically calculated by molecular-dynamics simulations. We have successfully applied these methods to the evaluation of the dynamic friction coefficient of the relative motion of two concentric carbon nanotubes. The dynamic friction coefficient is shown to increase with the temperature.Comment: 4 pages, 6 figure

Rotational dynamics and friction in double-walled carbon nanotubes

We report a study of the rotational dynamics in double-walled nanotubes using molecular dynamics simulations and a simple analytical model reproducing very well the observations. We show that the dynamic friction is linear in the angular velocity for a wide range of values. The molecular dynamics simulations show that for large enough systems the relaxation time takes a constant value depending only on the interlayer spacing and temperature. Moreover, the friction force increases linearly with contact area, and the relaxation time decreases with the temperature with a power law of exponent $-1.53 \pm 0.04$.Comment: submitted to PR

Temperature dependence of the slip length in polymer melts at attractive surfaces

Using Couette and Poiseuille flow, we extract the temperature dependence of the slip length, $\delta$, from molecular dynamics simulations of a coarse-grained polymer model in contact with an attractive, corrugated surface. $\delta$ is dictated by the ratio of bulk viscosity and surface mobility. At weakly attractive surfaces, a lubrication layer forms, $\delta$ is large and increases upon cooling. Close to the glass transition temperature, $T_ g$, very large slip lengths are observed. At a more attractive surface, a``stick y surface layer" is build up, which gives rise to a small slip length. Upon cool ing, $\delta$ decreases at high temperatures, passes through a minimum and grows upon approaching $T_g$. At strongly attractive surfaces, the Navier-slip condit ion fails to describe Couette and Poiseuille flow simultaneously. The simulation results are corroborated by a schematic, two-layer model suggesting that the ob servations do not depend on the details of the computational model.Comment: submitted to Phys. Rev. Let

Statics and dynamics of a cylindrical droplet under an external body force

We study the rolling and sliding motion of droplets on a corrugated substrate by Molecular Dynamics simulations. Droplets are driven by an external body force (gravity) and we investigate the velocity profile and dissipation mechanisms in the steady state. The cylindrical geometry allows us to consider a large range of droplet sizes. The velocity of small droplets with a large contact angle is dominated by the friction at the substrate and the velocity of the center of mass scales like the square root of the droplet size. For large droplets or small contact angles, however, viscous dissipation of the flow inside the volume of the droplet dictates the center of mass velocity that scales linearly with the size. We derive a simple analytical description predicting the dependence of the center of mass velocity on droplet size and the slip length at the substrate. In the limit of vanishing droplet velocity we quantitatively compare our simulation results to the predictions and good agreement without adjustable parameters is found.Comment: Submitted to the Journal of Chemical Physic

Depth dependent dynamics in the hydration shell of a protein

We study the dynamics of hydration water/protein association in folded proteins, using lysozyme and myoglobin as examples. Extensive molecular dynamics simulations are performed to identify underlying mechanisms of the dynamical transition that corresponds to the onset of amplified atomic fluctuations in proteins. The number of water molecules within a cutoff distance of each residue scales linearly with protein depth index and is not affected by the local dynamics of the backbone. Keeping track of the water molecules within the cutoff sphere, we observe an effective residence time, scaling inversely with depth index at physiological temperatures while the diffusive escape is highly reduced below the transition. A depth independent orientational memory loss is obtained for the average dipole vector of the water molecules within the sphere when the protein is functional. While below the transition temperature, the solvent is in a glassy state, acting as a solid crust around the protein, inhibiting any large scale conformational fluctuations. At the transition, most of the hydration shell unfreezes and water molecules collectively make the protein more flexible.Comment: Journal of Chemical Physics in pres

Molecular transport and flow past hard and soft surfaces: Computer simulation of model systems

The properties of polymer liquids on hard and soft substrates are investigated by molecular dynamics simulation of a coarse-grained bead-spring model and dynamic single-chain-in-mean-field (SCMF) simulations of a soft, coarse-grained polymer model. Hard, corrugated substrates are modelled by an FCC Lennard-Jones solid while polymer brushes are investigated as a prototypical example of a soft, deformable surface. From the molecular simulation we extract the coarse-grained parameters that characterise the equilibrium and flow properties of the liquid in contact with the substrate: the surface and interface tensions, and the parameters of the hydrodynamic boundary condition. The so-determined parameters enter a continuum description like the Stokes equation or the lubrication approximation.Comment: 41 pages, 13 figure

Hindered rolling and friction anisotropy in supported carbon nanotubes

Carbon nanotubes (CNTs) are well known for their exceptional thermal, mechanical and electrical properties. For many CNT applications it is of the foremost importance to know their frictional properties. However, very little is known about the frictional forces between an individual nanotube and a substrate or tip. Here, we present a combined theoretical and experimental study of the frictional forces encountered by a nanosize tip sliding on top of a supported multiwall CNT along a direction parallel or transverse to the CNT axis. Surprisingly, we find a higher friction coefficient in the transverse direction compared with the parallel direction. This behaviour is explained by a simulation showing that transverse friction elicits a soft 'hindered rolling' of the tube and a frictional dissipation that is absent, or partially absent for chiral CNTs, when the tip slides parallel to the CNT axis. Our findings can help in developing better strategies for large-scale CNT assembling and sorting on a surface.Comment: 8 pages, 5 figure

Using the nonlinear control of anaesthesia-induced hypersensitivity of EEG at burst suppression level to test the effects of radiofrequency radiation on brain function

Background In this study, investigating the effects of mobile phone radiation on test animals, eleven pigs were anaesthetised to the level where burst-suppression pattern appears in the electroencephalogram (EEG). At this level of anaesthesia both human subjects and animals show high sensitivity to external stimuli which produce EEG bursts during suppression. The burst-suppression phenomenon represents a nonlinear control system, where low-amplitude EEG abruptly switches to very high amplitude bursts. This switching can be triggered by very minor stimuli and the phenomenon has been described as hypersensitivity. To test if also radio frequency (RF) stimulation can trigger this nonlinear control, the animals were exposed to pulse modulated signal of a GSM mobile phone at 890 MHz. In the first phase of the experiment electromagnetic field (EMF) stimulation was randomly switched on and off and the relation between EEG bursts and EMF stimulation onsets and endpoints were studied. In the second phase a continuous RF stimulation at 31 W/kg was applied for 10 minutes. The ECG, the EEG, and the subcutaneous temperature were recorded. Results No correlation between the exposure and the EEG burst occurrences was observed in phase I measurements. No significant changes were observed in the EEG activity of the pigs during phase II measurements although several EEG signal analysis methods were applied. The temperature measured subcutaneously from the pigs' head increased by 1.6°C and the heart rate by 14.2 bpm on the average during the 10 min exposure periods. Conclusion The hypothesis that RF radiation would produce sensory stimulation of somatosensory, auditory or visual system or directly affect the brain so as to produce EEG bursts during suppression was not confirmed.BioMed Central Open acces