Engineering topics

Banavar, Jayanth R.

Publications and source records attributed to Banavar, Jayanth R..

13 records

NASA NTRS1999

Effective Forces Between Colloidal Particles

Colloidal suspensions have proven to be excellent model systems for the study of condensed matter and its phase behavior. Many of the properties of colloidal suspensions can be investigated with a systematic variation of the characteristics of the systems and, in addition, the energy, length and time scales associated with them allow for experimental probing of otherwise inaccessible regimes. The latter property also makes colloidal systems vulnerable to external influences such as gravity. Experiments performed in micro-ravity by Chaikin and Russell have been invaluable in extracting the true behavior of the systems without an external field. Weitz and Pusey intend to use mixtures of colloidal particles with additives such as polymers to induce aggregation and form weak, tenuous, highly disordered fractal structures that would be stable in the absence of gravitational forces. When dispersed in a polarizable medium, colloidal particles can ionize, emitting counterions into the solution. The standard interaction potential in these charged colloidal suspensions was first obtained by Derjaguin, Landau, Verwey and Overbeek. The DLVO potential is obtained in the mean-field linearized Poisson-Boltzmann approximation and thus has limited applicability. For more precise calculations, we have used ab initio density functional theory. In our model, colloidal particles are charged hard spheres, the counterions are described by a continuum density field and the solvent is treated as a homogeneous medium with a specified dielectric constant. We calculate the effective forces between charged colloidal particles by integrating over the solvent and counterion degrees of freedom, taking into account the direct interactions between the particles as well as particle-counterion, counterion-counterion Coulomb, counterion entropic and correlation contributions. We obtain the effective interaction potential between charged colloidal particles in different configurations. We evaluate two- and three-body forces in the bulk as well as study the influence of soft walls. We qualitatively explain the effects of the walls on the forces and demonstrate that many-body effects are negligible in our system. With adjustments in the parameters, the DLVO pair-potential can describe the results quantitatively. Besides electrostatic interactions, entropic depletion effects that arise from (hard-core) exclusion play an important role in determining the behavior of multi-component colloidal suspensions. A standard theory for depletion forces is due to Asakura and Oosawa and is based on the ideal gas approximation. To go beyond this approximation, we have studied entropic forces in molecular dynamics simulations of systems of hard spheres (the effects of the solvent have been ignored). The effective depletion forces for these systems can be found either from equilibrium distribution functions or from direct momentum transfer calculations. Our results obtained by either method show qualitative differences from the Asakura-Oosawa forces, indicating a longer range, higher value at contact and most importantly a more complicated structure, comprising of several maxima and minima. Our calculations include the determination of effective forces between two spheres, a hard sphere and a wall, and the behavior of a hard sphere near a step-edge and a corner. We also demonstrate that such entropic forces do not necessarily satisfy pairwise additivity.

Tehver, Riina↗

NASA NTRS1996

Wetting Hysteresis at the Molecular Scale

The motion of a fluid-fluid-solid contact line on a rough surface is well known to display hysteresis in the contact angle vs. velocity relationship. In order to understand the phenomenon at a fundamental microscopic level, we have conducted molecular dynamics computer simulations of a Wilhelmy plate experiment in which a solid surface is dipped into a liquid bath, and the force-velocity characteristics are measured. We directly observe a systematic variation of force and contact angle with velocity, which is single-valued for the case of an atomically smooth solid surface. In the microscopically rough case, however, we find (as intuitively expected) an open hysteresis loop. Further characterization of the interface dynamics is in progress.

Jin, Wei↗

NASA NTRS1994

Wetting and spreading at the molecular scale

We have studied the microscopic aspects of the spreading of liquid drops on a solid surface by molecular dynamics simulations of coexisting three-phase Lennard-Jones systems of liquid, vapor and solid. We consider both spherically symmetric atoms and chain-like molecules, and a range of interaction strengths. As the attraction between liquid and solid increases we observed a smooth transition in spreading regimes, from partial to complete to terraced wetting. In the terraced case, where distinct monomolecular layers spread with different velocities, the layers are ordered but not solid, with qualitative behavior resembling recent experimental findings, but with interesting differences in the spreading rate.

Koplik, Joel↗

NASA NTRS1993

Molecular dynamics of interface rupture

Several situations have been studied in which a fluid-vapor or fluid-fluid interface ruptures, using molecular dynamics simulations of 3000 to 20,000 Lennard-Jones molecules in three dimensions. The cases studied are the Rayleigh instability of a liquid thread, the burst of a liquid drop immersed in a second liquid undergoing shear, and the rupture of a liquid sheet in an extensional flow. The late stages of the rupture process involve the gradual withdrawal of molecules from a thinning neck, or the appearance and growth of holes in a sheet. In all cases, it is found that despite the small size of the systems studied, tens of angstroms, the dynamics is in at least qualitative accord with the behavior expected from continuum calculations, and in some cases the agreement is to within tens of percent. Remarkably, this agreement occurs even though the Eulerian velocity and stress fields are essentially unmeasurable - dominated by thermal noise. The limitations and prospects for such molecular simulation techniques are assessed.

Koplik, Joel↗

NASA NTRS1992

Terraced spreading of simple liquids on solid surfaces

We have studied the spreading of liquid drops on a solid surface by molecular-dynamics simulations of coexisting three-phase Lennard-Jones systems of liquid, vapor, and solid. We consider both spherically symmetric atoms and diatomic molecules, and a range of interaction strengths. As the attraction between liquid and solid increases we observe a smooth transition in spreading regimes, from partial to complete to terraced wetting. In the terraced case, where distinct monomolecular layers spread with different velocities, the layers are ordered but not solid, with substantial molecular diffusion both within and between layers. The quantitative behavior resembles recent experimental findings, but the detailed dynamics differ. In particular, the layers exhibit an unusual spreading law, where their radii vary in time as R-squared approximately equal to log10t, which disagrees with experiments on polymeric liquids as well as recent calculations.

Yang, Ju-Xing↗

NASA NTRS1992

Dynamics of growing interfaces

We propose a stochastic differential equation for the growth of interfaces that is invariant under reparametrization and thus incorporates the change in local time scales resulting from nonlinear distortions. In its most general form, the equation accommodates overhanging configurations and in the nearly planar limit it reduces to previously proposed interface evolution models. The new features are relevant and lead to qualitatively new behavior at long times.

Maritan, Amos↗

NASA NTRS1992

Molecular structure of the coalescence of liquid interfaces

When two bodies of liquid merge, their interfaces must also rupture and rearrange into one. Virtually no information is available concerning the small-scale dynamics of this process. Molecular dynamics simulations of coalescence in systems of about 10,000 Lennard-Jones particles have been performed, arranged so as to mimic laboratory experiments on dense liquids. The coalescence event begins when molecules near the boundary of one liquid body thermally fluctuate into the range of attraction of the other, forming a string of mutually attracting molecules. These molecules gradually thicken into a tendril, which continues to thicken as the bodies smoothly combine in a zipper-like merger.

Koplik, Joel↗

NASA NTRS1992

Freezing in confined geometries

Results of detailed structural studies, using elastic neutron scattering, of the freezing of liquid O2 and D2 in porous vycor glass, are presented. The experimental studies have been complemented by computer simulations of the dynamics of freezing of a Lennard-Jones liquid in narrow channels bounded by molecular walls. Results point to a new simple physical interpretation of freezing in confined geometries.

Sokol, P. E.↗

NASA NTRS1992

Random-anisotropy Blume-Emery-Griffiths model

The results are described of studies of a random-anisotropy Blume-Emery-Griffiths spin-1 Ising model using mean-field theory, transfer-matrix calculations, and position-space renormalization-group calculations. The interplay between the quenched randomness of the anisotropy and the annealed disorder introduced by the spin-1 model leads to a rich phase diagram with a variety of phase transitions and reentrant behavior. The results may be relevant to the study of the phase separation of He-3 - He-4 mixtures in porous media in the vicinity of the superfluid transition.

Maritan, Amos↗

NASA NTRS1992

A molecular dynamics study of freezing in a confined geometry

The dynamics of freezing of a Lennard-Jones liquid in narrow channels bounded by molecular walls is studied by computer simulation. The time development of ordering is quantified and a novel freezing mechanism is observed. The liquid forms layers and subsequent in-plane ordering within a layer is accompanied by a sharpening of the layer in the transverse direction. The effects of channel size, the methods of quench, the liquid-wall interaction and the roughness of walls on the freezing mechanism are elucidated. Comparison with recent experiments on freezing in confined geometries is presented.

Ma, Wen-Jong↗

NASA NTRS1992

Dynamics of phase separation of binary fluids

The results of molecular-dynamics studies of surface-tension-dominated spinodal decomposition of initially well-mixed binary fluids in the absence and presence of gravity are presented. The growth exponent for the domain size and the decay exponent of the potential energy of interaction between the two species with time are found to be 0.6 +/- 0.1, inconsistent with scaling arguments based on dimensional analysis.

Ma, Wen-Jong↗

NASA NTRS1991

Ordering and phase transitions in random-field Ising systems

An exact analysis of the Ising model with infinite-range interactions in a random field and a local mean-field theory in three dimensions is carried out leading to a phase diagram with several coexistence surfaces and lines of critical points. The results show that the phase diagram depends crucially on whether the distribution of random fields is symmetric or not. Thus, Ising-like phase transitions in a porous medium (the asymmetric case) are in a different universality class from the conventional random-field model (symmetric case).

Maritan, Amos↗

NASA NTRS1991

Critical behavior of two-dimensional vesicles in the deflated regime

The critical behavior of two-dimensional vesicles in the deflated regime is studied analytically using a mapping onto a gauge model, scaling arguments, and exact inequalities. In agreement with the results of earlier studies the critical behavior is governed by a branched-polymer fixed point. The shape of the critical line in the gauge model is deduced in the weak and in the infinitely deflated regime.

Banavar, Jayanth R.↗