Using inverse statistical-mechanical optimization techniques, we have discovered isotropic pair interaction potentials with strongly repulsive cores that cause the tetrahedrally coordinated diamond and wurtzite lattic...
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Using inverse statistical-mechanical optimization techniques, we have discovered isotropic pair interaction potentials with strongly repulsive cores that cause the tetrahedrally coordinated diamond and wurtzite lattices to stabilize, as evidenced by lattice sums, phonon spectra, positive-energy defects, and self-assembly in classical molecular dynamics simulations. These results challenge conventional thinking that such open lattices can only be created via directional covalent interactions observed in nature. Thus, our discovery adds to fundamental understanding of the nature of the solid state by showing that isotropic interactions enable the self-assembly of open crystal structures with a broader range of coordination number than previously thought. Our work is important technologically because of its direct relevance generally to the science of self-assembly and specifically to photonic crystal fabrication.
Continuing on recent computational and experimental work on jammed packings of hard ellipsoids [Donev et al., Science 303, 990 (2004)] we consider jamming in packings of smooth strictly convex nonspherical hard parti...
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Continuing on recent computational and experimental work on jammed packings of hard ellipsoids [Donev et al., Science 303, 990 (2004)] we consider jamming in packings of smooth strictly convex nonspherical hard particles. We explain why an isocounting conjecture, which states that for large disordered jammed packings the average contact number per particle is twice the number of degrees of freedom per particle (Z¯=2df), does not apply to nonspherical particles. We develop first- and second-order conditions for jamming and demonstrate that packings of nonspherical particles can be jammed even though they are underconstrained (hypoconstrained, Z¯<2df). We apply an algorithm using these conditions to computer-generated hypoconstrained ellipsoid and ellipse packings and demonstrate that our algorithm does produce jammed packings, even close to the sphere point. We also consider packings that are nearly jammed and draw connections to packings of deformable (but stiff) particles. Finally, we consider the jamming conditions for nearly spherical particles and explain quantitatively the behavior we observe in the vicinity of the sphere point.
Heterogeneous materials abound in nature and man-made situations. Examples include porous media, biological materials, and composite materials. Diverse and interesting properties exhibited by these materials result fr...
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Heterogeneous materials abound in nature and man-made situations. Examples include porous media, biological materials, and composite materials. Diverse and interesting properties exhibited by these materials result from their complex microstructures, which also make it difficult to model the materials. Yeong and Torquato [Phys. Rev. E 57, 495 (1998)] introduced a stochastic optimization technique that enables one to generate realizations of heterogeneous materials from a prescribed set of correlation functions. In this first part of a series of two papers, we collect the known necessary conditions on the standard two-point correlation function S2(r) and formulate a conjecture. In particular, we argue that given a complete two-point correlation function space, S2(r) of any statistically homogeneous material can be expressed through a map on a selected set of bases of the function space. We provide examples of realizable two-point correlation functions and suggest a set of analytical basis functions. We also discuss an exact mathematical formulation of the (re)construction problem and prove that S2(r) cannot completely specify a two-phase heterogeneous material alone. Moreover, we devise an efficient and isotropy-preserving construction algorithm, namely, the lattice-point algorithm to generate realizations of materials from their two-point correlation functions based on the Yeong-Torquato technique. Subsequent analysis can be performed on the generated images to obtain desired macroscopic properties. These developments are integrated here into a general scheme that enables one to model and categorize heterogeneous materials via two-point correlation functions. We will mainly focus on basic principles in this paper. The algorithmic details and applications of the general scheme are given in the second part of this series of two papers.
Multidimensional tunneling appears in many problems at nano *** high dimensionality of the potential energy surface(*** degrees of freedom)poses a great challenge in both theoretical and numerical description of *** s...
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Multidimensional tunneling appears in many problems at nano *** high dimensionality of the potential energy surface(*** degrees of freedom)poses a great challenge in both theoretical and numerical description of *** simulation based on Schrodinger equation is often prohibitively *** propose an accurate,efficient,robust and easy-to-implement numerical method to calculate the ground state tunneling splitting based on imaginary-time path integral(‘instanton’formulation).The method is genuinely multi-dimensional and free from any additional ad hoc assumptions on potential energy *** enables us to calculate the effects of all coupling modes on the tunneling degree of freedom without *** also review in this paper some theoretical background and survey some recent work from other groups in calculating multidimensional quantum tunneling effects in chemical reactions.
A description of the so called "particles with coupled oscillator dynamics" (PCOD) is presented which is used to model, analyze and synthesize collective motion. An oscillator model with spatial dynamics is ...
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A description of the so called "particles with coupled oscillator dynamics" (PCOD) is presented which is used to model, analyze and synthesize collective motion. An oscillator model with spatial dynamics is presented to help describe how to design steering control laws while it is being used to study biological collectives. Lastly, both engineering and biological analysis were described.
Boundary conditions for molecular dynamics simulation of crystalline solids are considered with the objective of eliminating the reflection of phonons.A variational formalism is presented to construct boundary conditi...
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Boundary conditions for molecular dynamics simulation of crystalline solids are considered with the objective of eliminating the reflection of phonons.A variational formalism is presented to construct boundary conditions that minimize total phonon *** boundary conditions that involve a few neighbors of the boundary atoms and limited number of time steps are found using the variational *** effects are studied and compared with other boundary conditions such as truncated exact boundary conditions or by appending border atoms where artificial damping forces are *** general it is found that,with the same cost or complexity,the variational boundary conditions perform much better than the truncated exact boundary conditions or by appending border atoms with empirical damping *** issues of implementation are discussed for real *** to brittle fracture dynamics is illustrated.
For the iterative solution of saddle point problems, a nonsymmetric preconditioner is studied which, with respect to the upper-left block of the system matrix, can be seen as a variant of SSOR. An idealized situation ...
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The accuracy of the quasicontinuum method is studied by reformulating the summation rules in terms of reconstruction schemes for the local atomic environment of the representative atoms. The necessary and sufficient c...
The accuracy of the quasicontinuum method is studied by reformulating the summation rules in terms of reconstruction schemes for the local atomic environment of the representative atoms. The necessary and sufficient condition for uniform first-order accuracy and, consequently, the elimination of the “ghost force” is formulated in terms of the reconstruction schemes. The quasi-nonlocal approach is discussed as a special case of this condition. Examples of reconstruction schemes that satisfy this condition are presented. Transition between atom-based and element-based summation rules are studied.
We present an elementary and systematic discussion on the derivation of continuum theories from atomistic models for studying the elastic deformation of plates, sheets, and rods. The derivation is based on various gen...
We present an elementary and systematic discussion on the derivation of continuum theories from atomistic models for studying the elastic deformation of plates, sheets, and rods. The derivation is based on various generalizations of the classical Cauchy-Born rule. In particular, we discuss a so-called local Cauchy-Born rule which is very general and particularly easy to use. As an application, we use the atomistically derived continuum models to study the elastic deformation of carbon nanotubes.
The second-order Sigma-Delta (ΣΔ) scheme with linear quantization rule is analyzed for quantizing finite unit-norm tight frame expansions for Rd. Approximation error estimates are derived, and it is shown that for c...
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