Searcharxiv⌕ Search

arXiv subjects

Mark O. Robbins

Publications and source records attributed to Mark O. Robbins.

At least 37 records · Page 2Linked to original sources
arXiv2014

Capillary Adhesion at the Nanometer Scale

Molecular dynamics simulations are used to study the capillary adhesion from a nonvolatile liquid meniscus between a spherical tip and a flat substrate. The atomic structure of the tip, the tip radius, the contact angles of the liquid on the two surfaces, and the volume of the liquid bridge are varied. The capillary force between the tip and substrate is calculated as a function of their separation h. The force agrees with continuum predictions for h down to ~ 5 to 10nm. At smaller h, the force tends to be less attractive than predicted and has strong oscillations. This oscillatory component of the capillary force is completely missed in the continuum theory, which only includes contributions from the surface tension around the circumference of the meniscus and the pressure difference over the cross section of the meniscus. The oscillation is found to be due to molecular layering of the liquid confined in the narrow gap between the tip and substrate. This effect is most pronounced for large tip radii and/or smooth surfaces. The other two components considered by the continuum theory are also identified. The surface tension term, as well as the meniscus shape, is accurately described by the continuum prediction for h down to ~ 1nm, but the capillary pressure term is always more positive than the corresponding continuum result. This shift in the capillary pressure reduces the average adhesion by a factor as large as 2 from its continuum value and is found to be due to an anisotropy in the pressure tensor. The cross-sectional component is consistent with the capillary pressure predicted by the continuum theory (i.e., the Young-Laplace equation), but the normal pressure that determines the capillary force is always more positive than the continuum counterpart.

cond-mat.soft↗
arXiv2013

When are rough surfaces sticky?

At the molecular scale there are strong attractive interactions between surfaces, yet few macroscopic surfaces are sticky. Extensive simulations of contact by adhesive surfaces with roughness on nanometer to micrometer scales are used to determine how roughness reduces the area where atoms contact and thus weakens adhesion. The material properties, adhesive strength and roughness parameters are varied by orders of magnitude. In all cases the area of atomic contact rises linearly with load, and the prefactor rises linearly with adhesive strength for weak interactions. Above a threshold adhesive strength, the prefactor changes sign, the surfaces become sticky and a finite force is required to separate them. A parameter-free analytic theory is presented that describes changes in these numerical results over up to five orders of magnitude in load. It relates the threshold strength to roughness and material properties, explaining why most macroscopic surfaces do not stick. The numerical results are qualitatively and quantitatively inconsistent with classical theories based on the Greenwood-Williamson approach that neglect the range of adhesion and do not include asperity interactions.

cond-mat.mtrl-sci↗
arXiv2013

Structure and Strength at Immiscible Polymer Interfaces

Thermal welding of polymer-polymer interfaces is important for integrating polymeric elements into devices. When two different polymers are joined, the strength of the weld depends critically on the degree of immiscibility. We perform large-scale molecular dynamics simulations of the structure-strength relation at immiscible polymer interfaces. Our simulations show that immiscibility arrests interdiffusion and limits the equilibrium interfacial width. Even for weakly immiscible films, the narrow interface is unable to transfer stress upon deformation as effectively as the bulk material, and chain pullout at the interface becomes the dominant failure mechanism. This greatly reduces the interfacial strength. The weak response of immiscible interfaces is shown to arise from an insufficient density of entanglements across the interface. We demonstrate that there is a threshold interfacial width below which no significant entanglements can form between opposite sides to strengthen the interface.

cond-mat.soft↗
arXiv2013

Finite-size scaling in the interfacial stiffness of rough elastic contacts

The total elastic stiffness of two contacting bodies with a microscopically rough interface has an interfacial contribution K that is entirely attributable to surface roughness. A quantitative understanding of K is important because it can dominate the total mechanical response and because it is proportional to the interfacial contributions to electrical and thermal conductivity in continuum theory. Numerical simulations of the dependence of K on the applied squeezing pressure p are presented for nominally flat elastic solids with a range of surface roughnesses. Over a wide range of p, K rises linearly with p. Sublinear power-law scaling is observed at small p, but the simulations reveal that this is a finite-size effect. We derive accurate, analytical expressions for the exponents and prefactors of this low-pressure scaling of K by extending the contact mechanics theory of Persson to systems of finite size. In agreement with our simulations, these expressions show that the onset of the low-pressure scaling regime moves to lower pressure as the system size increases.

cond-mat.soft↗
arXiv2012

Polymer Welding: Strength Through Entanglements

Large-scale simulations of thermal welding of polymers are performed to investigate the rise of mechanical strength at the polymer-polymer interface with the welding time. The welding process is in the core of integrating polymeric elements into devices as well as in thermal induced healing of polymers; processes that require development of interfacial strength equal to that of the bulk. Our simulations show that the interfacial strength saturates at the bulk shear strength much before polymers diffuse by their radius of gyration. Along with the strength increase, the dominant failure mode changes from chain pullout at the interface to chain scission as in the bulk. Formation of sufficient entanglements across the interface, which we track using a Primitive Path Analysis is required to arrest catastrophic chain pullout at the interface. The bulk response is not fully recovered until the density of entanglements at the interface reaches the bulk value. Moreover, the increase of interfacial strength before saturation is proportional to the number of interfacial entanglements between chains from opposite sides.

cond-mat.soft↗
arXiv2012

Avalanches in Strained Amorphous Solids: Does Inertia Destroy Critical Behavior?

Simulations are used to determine the effect of inertia on athermal shear of a two-dimensional binary Lennard-Jones glass. In the quasistatic limit, shear occurs through a series of rapid avalanches. The distribution of avalanches is analyzed using finite-size scaling with thousands to millions of particles. Inertia takes the system to a new underdamped universality class rather than driving the system away from criticality. Scaling exponents are determined for the underdamped and overdamped limits and a critical damping that separates the two regimes. Systems are in the overdamped universality class even when most vibrational modes are underdamped.

cond-mat.soft↗
arXiv2010

Stiffness of Contacts Between Rough Surfaces

The effect of self-affine roughness on solid contact is examined with molecular dynamics and continuum calculations. The contact area and normal and lateral stiffnesses rise linearly with the applied load, and the load rises exponentially with decreasing separation between surfaces. Results for a wide range of roughnesses, system sizes and Poisson ratios can be collapsed using Persson's contact theory for continuous elastic media. The atomic scale response at the interface between solids has little affect on the area or normal stiffness, but can greatly reduce the lateral stiffness. The scaling of this effect with system size and roughness is discussed.

cond-mat.mes-hall↗
arXiv2010

Defining Contact at the Atomic Scale

Molecular dynamics simulations are used to study different definitions of contact at the atomic scale. The roles of temperature, adhesive interactions and atomic structure are studied for simple geometries. An elastic, crystalline substrate contacts a rigid, atomically flat surface or a spherical tip. The rigid surface is formed from a commensurate or incommensurate crystal or an amorphous solid. Spherical tips are made by bending crystalline planes or removing material outside a sphere. In continuum theory the fraction of atomically flat surfaces that is in contact rises sharply from zero to unity when a load is applied. This simple behavior is surprisingly difficult to reproduce with atomic scale definitions of contact. Due to thermal fluctuations, the number of atoms making contact at any instant rises linearly with load over a wide range of loads. Pressures comparable to the ideal hardness are needed to achieve full contact at typical temperatures. A simple harmonic mean-field theory provides a quantitative description of this behavior and explains why the instantaneous forces on atoms have a universal exponential form. Contact areas are also obtained by counting the number of atoms with a time-averaged repulsive force. For adhesive interactions, the resulting area is nearly independent of temperature and averaging interval, but usually rises from zero to unity over a range of pressures that is comparable to the ideal hardness. The only exception is the case of two identical commensurate surfaces. For nonadhesive surfaces, the mean pressure is repulsive if there is any contact during the averaging interval $Δt$. The associated area is very sensitive to $Δt$ and grows monotonically. Similar complications are encountered in defining contact areas for spherical tips.

cond-mat.mtrl-sci↗
arXiv2010

Nanoindentation of virus capsids in a molecular model

A molecular-level model is used to study the mechanical response of empty cowpea chlorotic mottle virus (CCMV) and cowpea mosaic virus (CPMV) capsids. The model is based on the native structure of the proteins that consitute the capsids and is described in terms of the C-alpha atoms. Nanoindentation by a large tip is modeled as compression between parallel plates. Plots of the compressive force versus plate separation for CCMV are qualitatively consistent with continuum models and experiments, showing an elastic region followed by an irreversible drop in force. The mechanical response of CPMV has not been studied, but the molecular model predicts an order of magnitude higher stiffness and a much shorter elastic region than for CCMV. These large changes result from small structural changes that increase the number of bonds by only 30% and would be difficult to capture in continuum models. Direct comparison of local deformations in continuum and molecular models of CCMV shows that the molecular model undergoes a gradual symmetry breaking rotation and accommodates more strain near the walls than the continuum model. The irreversible drop in force at small separations is associated with rupturing nearly all of the bonds between capsid proteins in the molecular model while a buckling transition is observed in continuum models.

q-bio.BM↗
arXiv2009

Strain hardening in bidisperse polymer glasses: Separating the roles of chain orientation and interchain entanglement

The effects of entanglement and chain orientation on strain hardening in glassy polymers are separated by examining mixtures of chains with different lengths. Simulations show that the orientation of a molecule of a given chain length is the same in monodisperse systems and bidisperse mixtures, even when entangled and unentangled chains are mixed. In addition, the stress in mixtures is equal to the weighted average of the stresses in monodisperse systems. These results indicate that chains contribute independently to strain hardening, that chain orientation is determined by local interactions with the surrounding glass, and that entanglements play at most an indirect role in strain hardening in the range of strains typically studied. We discuss these results in the context of recent microscopic theories.

cond-mat.soft↗
arXiv2009

Contact and Friction of Nano-Asperities: Effects of Adsorbed Monolayers

Molecular dynamics simulations are used to study contact between a rigid, nonadhesive, spherical tip with radius of order 30nm and a flat elastic substrate covered with a fluid monolayer of adsorbed chain molecules. Previous studies of bare surfaces showed that the atomic scale deviations from a sphere that are present on any tip constructed from discrete atoms lead to significant deviations from continuum theory and dramatic variability in friction forces. Introducing an adsorbed monolayer leads to larger deviations from continuum theory, but decreases the variations between tips with different atomic structure. Although the film is fluid, it remains in the contact and behaves qualitatively like a thin elastic coating except for certain tips at high loads. Measures of the contact area based on the moments or outer limits of the pressure distribution and on counting contacting atoms are compared. The number of tip atoms making contact in a time interval grows as a power of the interval when the film is present and logarithmically with the interval for bare surfaces. Friction is measured by displacing the tip at a constant velocity or pulling the tip with a spring. Both static and kinetic friction rise linearly with load at small loads. Transitions in the state of the film lead to nonlinear behavior at large loads. The friction is less clearly correlated with contact area than load.

cond-mat.mtrl-sci↗
arXiv2008

Elastic contact between self-affine surfaces: Comparison of numerical stress and contact correlation functions with analytic predictions

Contact between an elastic manifold and a rigid substrate with a self-affine fractal surface is reinvestigated with Green's function molecular dynamics. Stress and contact autocorrelation functions (ACFs) are found to decrease algebraically. A rationale is provided for the observed similarity in the exponents for stress and contact ACFs. Both exponents differ substantially from analytic predictions over the range of Hurst roughness exponents studied. The effect of increasing the range of interactions from a hard sphere repulsion to exponential decay is analyzed. Results for exponential interactions are accurately described by recent systematic corrections to Persson's contact mechanics theory. The relation between the area of simply connected contact patches and the normal force is also studied. Below a threshold size the contact area and force are consistent with Hertzian contact mechanics, while area and force are linearly related in larger contact patches.

cond-mat.other↗
arXiv2008

Evolution of displacements and strains in sheared amorphous solids

The local deformation of two-dimensional Lennard-Jones glasses under imposed shear strain is studied via computer simulations. Both the mean squared displacement and mean squared strain rise linearly with the length of the strain interval $Δγ$ over which they are measured. However, the increase in displacement does not represent single-particle diffusion. There are long-range spatial correlations in displacement associated with slip lines with an amplitude of order the particle size. Strong dependence on system size is also observed. The probability distributions of displacement and strain are very different. For small $Δγ$ the distribution of displacement has a plateau followed by an exponential tail. The distribution becomes Gaussian as $Δγ$ increases to about .03. The strain distributions consist of sharp central peaks associated with elastic regions, and long exponential tails associated with plastic regions. The latter persist to the largest $Δγ$ studied.

cond-mat.soft↗
arXiv2008

Strain Hardening of Polymer Glasses: Entanglements, Energetics, and Plasticity

Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While stress-strain curves for a wide range of temperature can be fit to the functional form predicted by entropic network models, many other results are fundamentally inconsistent with the physical picture underlying these models. Stresses are too large to be entropic and have the wrong trend with temperature. The most dramatic hardening at large strains reflects increases in energy as chains are pulled taut between entanglements rather than a change in entropy. A weak entropic stress is only observed in shape recovery of deformed samples when heated above the glass transition. While short chains do not form an entangled network, they exhibit partial shape recovery, orientation, and strain hardening. Stresses for all chain lengths collapse when plotted against a microscopic measure of chain stretching rather than the macroscopic stretch. The thermal contribution to the stress is directly proportional to the rate of plasticity as measured by breaking and reforming of interchain bonds. These observations suggest that the correct microscopic theory of strain hardening should be based on glassy state physics rather than rubber elasticity.

cond-mat.soft↗
arXiv2007

Strain Hardening in Polymer Glasses: Limitations of Network Models

Simulations are used to examine the microscopic origins of strain hardening in polymer glasses. While traditional entropic network models can be fit to the total stress, their underlying assumptions are inconsistent with simulation results. There is a substantial energetic contribution to the stress that rises rapidly as segments between entanglements are pulled taut. The thermal component of stress is less sensitive to entanglements, mostly irreversible, and directly related to the rate of local plastic arrangements. Entangled and unentangled chains show the same strain hardening when plotted against the microscopic chain orientation rather than the macroscopic strain.

cond-mat.mtrl-sci↗
arXiv2006

Contact of Single Asperities with Varying Adhesion: Comparing Continuum Mechanics to Atomistic Simulations

Atomistic simulations are used to test the equations of continuum contact mechanics in nanometer scale contacts. Nominally spherical tips, made by bending crystals or cutting crystalline or amorphous solids, are pressed into a flat, elastic substrate. The normal displacement, contact radius, stress distribution, friction and lateral stiffness are examined as a function of load and adhesion. The atomic scale roughness present on any tip made of discrete atoms is shown to have profound effects on the results. Contact areas, local stresses, and the work of adhesion change by factors of two to four, and the friction and lateral stiffness vary by orders of magnitude. The microscopic factors responsible for these changes are discussed. The results are also used to test methods for analyzing experimental data with continuum theory to determine information, such as contact area, that can not be measured directly in nanometer scale contacts. Even when the data appear to be fit by continuum theory, extracted quantities can differ substantially from their true values.

cond-mat.mtrl-sci↗
arXiv2005

Effect of Equilibration on Primitive Path Analyses of Entangled Polymers

We use recently developed primitive path analysis (PPA) methods to study the effect of equilibration on entanglement density in model polymeric systems. Values of N_e for two commonly used equilibration methods differ by a factor of two or three even though the methods produce similar large-scale chain statistics. We find that local chain stretching in poorly equilibrated samples increases entanglement density. The evolution of N_e with time shows that many entanglements are lost through fast processes such as chain retraction as the local stretching relaxes. Quenching a melt state into a glass has little effect on N_e. Equilibration-dependent differences in short-scale structure affect the craze extension ratio much less than expected from the differences in PPA values of N_e.

cond-mat.soft↗