Statistical mechanics of random packings: from Kepler and Bernal to Edwards and Coniglio Hernan A....
Transcript of Statistical mechanics of random packings: from Kepler and Bernal to Edwards and Coniglio Hernan A....
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Statistical mechanics of random packings: from Kepler and
Bernal to Edwards and Coniglio
Hernan A. MakseLevich Institute and Physics Department City College of New York
jamlab.org
... inspired by a Lecture given by Antonio at Boston University in the mid 90’s on unifying concepts of glasses
and grains.
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Random packings of hard spheres
MathematicsPhysics Engineering
Kepler conjecture
Information theory
Granular matter
Glasses
Pharmaceutical industry
Mining & construction
(III) Polydisperse and non-spherical packings
Kepler (1611)
One of the twenty-three Hilbert's problems (1900).
Solved by Hales using computer-assisted proof (~2000).
Shannon (1948)
Signals → High dimensional spheres
Random close packing (RCP)
Bernal experiments (1960)
(II) High-dimensional packings
(I) Unifying concepts of glasses and grains
Coniglio, Fierro, Herrmann, Nicodemi, Unifying concepts
in granular media and glasses (2004).
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Parisi and Zamponi, Rev. Mod. Phys. (2010)
Schematic mean-field phase diagram of hard spheres
Theoretical approach I: Theory of hard-sphere glasses (replica theory)
Jammed states (infinite pressure limit)
• Approach jamming from the liquid phase.
• Predict a range of RCP densities
• Mean field theory (only exact in infinite dimensions).
Replica theory: jammed states are the infinite pressure limit of long-lived metastable hard sphere glasses
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Edwards and Oakeshott, Physica A (1989), Ciamarra, Coniglio, Nicodemi, PRL (2006).
Theoretical approach II: Statistical mechanics (Edwards’ theory)
Statistical mechanicsStatistical mechanics of
jammed matter
Hamiltonian Volume functionEnergy Volume
Microcanonical ensemble
Number of states
EntropyCanonical partition function
Temperature Compactivity
Free energy
Assumption: all stable configurations are equally probable for a given volume.
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The partition function for hard spheres
1. The Volume Function: W (geometry)
2. Definition of jammed state: force and torque balance
Volume Ensemble + Force Ensemble
Solution under different degrees of approximations
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Song, Wang, and Makse, Nature (2008)Song, Wang, Jin, Makse, Physica A (2010)
1. Full solution: Constraint optimization problem
2. Approximation: Decouple forces from geometry.
3. Edwards for volume ensemble + Isostaticity
T=0 and X=0 optimization problem: Computer science
4. Cavity method for force ensemble
Bo, Song, Mari, Makse (2012)
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The volume function is the Voronoi volume
Voronoiparticle
Important: global minimization. Reduce to to one-dimension
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Coarse-grained volume function
Excluded volume and surface: No particle can be found in:
Similar to a car parking model (Renyi, 1960). Probability to find a spot with in a volume VV
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Coarse-grained volume function
Particles are in contact and in the bulk:
Bulk term:
Contact term:
z = geometrical coordination number
mean free volume density
mean free surface density
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Prediction: volume fraction vs Z
Aste, JSTAT 2006X-ray tomography
300,000 grains
Equation of state agrees well with simulations and experiments
Theory
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Decreasing compactivity X
Isostatic plane
Disordered PackingsForbidden zone no disordered jammed packings can exist
Phase diagram for hard spheresSong, Wang, and Makse, Nature (2008)
0.634
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Jammed packings of high-dimensional spheres
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P>(c) in the high-dimensional limit
(I) Theoretical conjecture of g2 in high d (neglect correlations)
Torquato and Stillinger, Exp. Math., 2006
Parisi and Zamponi, Rev. Mod. Phys., 2010
(II) Factorization of P>(c)
Background term Contact term
Large d
3d
(mean-field approximation)
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Random first order transition theories (glass transition)
(I) Density functional theory (dynamical transition)
(II) Mode-coupling theory:
(III) Replica theory:
Kirkpatrick and Wolynes, PRA (1987).
Kirkpatrick and Wolynes, PRA (1987); Ikeda and Miyazaki, PRL (2010)
Parisi and Zamponi, Rev. Mod. Phys. (2010)
• No unified conclusion at the mean-field level (infinite d). Neither dynamics nor jamming.
• Does RCP in large d have higher-order correlations missed by theory?: Test of replica th.
• Are the densest packings in large dimensions lattices or disordered packings?
Edwards’ theory
Jin, Charbonneau, Meyer, Song, Zamponi, PRE (2010)
Comparison with other theories Isostatic packings (z = 2d) with
unique volume fraction
Isostatic packings (z = 2d) with ranging volume fraction increasing with dimensions
Agree with Minkowski lower bound
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Beyond packings of monodisperse spheres
Polydisperse packings Non-spherical packings
Clusel et al, Nature (2009)
Donev, et al, Science (2004)
• Higher density?
• New phases (jammed nematic phase)?
Platonic and Archimedean solids
Torquato, Jiao, Nature (2009)
Glotzer et al, Nature (2010).
Ellipses and ellipsoids
A first-order isotropic-to-nematic transition of equilibrium hard rods, Onsager (1949)
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Spheres
Dimers
Triangles
Tetrahedra
Spherocylinders
Ellipses and ellipsoids
Voronoi of non-spherical particles
The Voronoi of any
nonspherical shape can
be treated as interactions
between points and lines
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Generalizing the theory of monodisperse sphere packings
Theory of monodisperse spheres
Polydisperse (binary) spheres
(dimers, triangles, tetrahedrons, spherocylinders, ellipses, ellipsoids … )
Non-spherical objects
Extra degree of freedom
Distribution of radius P(r) Distribution of angles P( )
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Result of binary packingsBinary packings
Danisch, Jin, Makse, PRE (2010)
RCP (Z = 6)
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Results for packings of spherocylinders
Baule, Makse (2012)
Spherocylinder = 2 points + 1 line.
Interactions reduces to 9 regions of
line-points, line-line or point-point interactions.
Prediction of volume fraction versus aspect ratio:
agrees well with simulations
Same technique can be
applied to any shape.
Theory
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Cavity Method for Force Ensemble
Edwards volume ensemble predicts:
Cavity method predicts Z vs aspect ratio:
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Forces
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Solutions exist
No
solutionZ=2d
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A phase diagram for hard particles of different shapes
Phase diagram for hard spheres
generalizes to different shapes:
Spheres: disordered branch(theory)
Spheres: ordered branch(simulations)
Dimers
Spherocylinders
EllipsoidsFCC
RCP
RLP
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Conclusions
1. We predict a phase diagram of disordered packings
2. We obtain: RCP and RLP Distribution of volumes and coordination number Entropy and equations of state
3. Theory can be extended to any dimension: Volume function in large dimensions:
Isostatic condition: Same exponential dependence as Minkowski lower bound for lattices.
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Definition of jammed state: isostatic condition on Z
z = geometrical coordination number. Determined by the geometry of the packing.
Z =mechanical coordination number. Determined by force/torque balance.
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Sphere packings in high dimensions
Most efficient design of signals (Information theory)
Optimal packing (Sphere packing problem)
Sampling theorem
Question: what’s the density of RCP in high dimensions?
Rigorous bounds Minkowsky lower bound:
Kabatiansky-Levenshtein upper bound:
Signal
High-dimensional point
Sloane