Three parallel algorithms for classical molecular dynamics are presented. The first assigns each processor a fixed subset of atoms; the second assigns each a fixed subset of inter-atomic forces to compute; the third assigns each a fixed spatial region. The algorithms are suitable for molecular dynamics models which can be difficult to parallelize efficiently—those with short-range forces where the neighbors of each atom change rapidly. They can be implemented on any distributed-memory parallel machine which allows for message-passing of data between independently executing processors. The algorithms are tested on a standard Lennard-Jones benchmark problem for system sizes ranging from 500 to 100,000,000 atoms on several parallel supercomputers--the nCUBE 2, Intel iPSC/860 and Paragon, and Cray T3D. Comparing the results to the fastest reported vectorized Cray Y-MP and C90 algorithm shows that the current generation of parallel machines is competitive with conventional vector supercomputers even for small problems. For large problems, the spatial algorithm achieves parallel efficiencies of 90% and a 1840-node Intel Paragon performs up to 165 faster than a single Cray C9O processor. Trade-offs between the three algorithms and guidelines for adapting them to more complex molecular dynamics simulations are also discussed.

Fast parallel algorithms for short-range molecular dynamics

Electrolytes have been identified as some of the most influential components in the performance of electrochemical supercapacitors (ESs), which include: electrical double-layer capacitors, pseudocapacitors and hybrid supercapacitors. This paper reviews recent progress in the research and development of ES electrolytes. The electrolytes are classified into several categories, including: aqueous, organic, ionic liquids, solid-state or quasi-solid-state, as well as redox-active electrolytes. Effects of electrolyte properties on ES performance are discussed in detail. The principles and methods of designing and optimizing electrolytes for ES performance and application are highlighted through a comprehensive analysis of the literature. Interaction among the electrolytes, electro-active materials and inactive components (current collectors, binders, and separators) is discussed. The challenges in producing high-performing electrolytes are analyzed. Several possible research directions to overcome these challenges are proposed for future efforts, with the main aim of improving ESs' energy density without sacrificing existing advantages (e.g., a high power density and a long cycle-life) (507 references).

A review of electrolyte materials and compositions for electrochemical supercapacitors

https://www.crm.sns.it/media/course/3060/miehe+hofacker+welschinger10.pdf

A phase field model for rate-independent crack propagation: Robust algorithmic implementation based on operator splits

The computational modeling of failure mechanisms in solids due to fracture based on sharp crack discontinuities suffers in situations with complex crack topologies. This can be overcome by a diffusive crack modeling based on the introduction of a crack phase-field. In this paper, we outline a thermodynamically consistent framework for phase-field models of crack propagation in elastic solids, develop incremental variational principles and consider their numerical implementations by multi-field finite element methods. We start our investigation with an intuitive and descriptive derivation of a regularized crack surface functional that Γ-converges for vanishing length-scale parameter to a sharp crack topology functional. This functional provides the basis for the definition of suitable convex dissipation functions that govern the evolution of the crack phase-field. Here, we propose alternative rate-independent and viscous over-force models that ensure the local growth of the phase-field. Next, we define an energy storage function whose positive tensile part degrades with increasing phase-field. With these constitutive functionals at hand, we derive the coupled balances of quasi-static stress equilibrium and gradient-type phase-field evolution in the solid from the argument of virtual power. Here, we consider a canonical two-field setting for rate-independent response and a time-regularized three-field formulation with viscous over-force response. It is then shown that these balances follow as the Euler equations of incremental variational principles that govern the multi-field problems. These principles make the proposed formulation extremely compact and provide a perfect base for the finite element implementation, including features such as the symmetry of the monolithic tangent matrices. We demonstrate the performance of the proposed phase-field formulations of fracture by means of representative numerical examples. Copyright © 2010 John Wiley & Sons, Ltd.

Thermodynamically consistent phase‐field models of fracture: Variational principles and multi‐field FE implementations

A new approach for modelling discrete cracks in meshfree methods is described. In this method, the crack can be arbitrarily oriented, but its growth is represented discretely by activation of crack surfaces at individual particles, so no representation of the crack's topology is needed. The crack is modelled by a local enrichment of the test and trial functions with a sign function (a variant of the Heaviside step function), so that the discontinuities are along the direction of the crack. The discontinuity consists of cylindrical planes centred at the particles in three dimensions, lines centred at the particles in two dimensions. The model is applied to several 2D problems and compared to experimental data. Copyright © 2004 John Wiley & Sons, Ltd.

Cracking particles: A simplified meshfree method for arbitrary evolving cracks

The size effect on the tensile strength of concrete is investigated experimentally for the case of equi-biaxial tension. Tests of tensile strength under uniaxial tension were carried out for comparison using four-point bend beams. For measuring the biaxial tensile strength, the ASTM C1550 test and the biaxial flexure test were examined. To study the size effect, unreinforced circular plates of three different sizes are tested, with 13 specimens per size. The size effect on the equi-biaxial tensile strength is found to be stronger than it is on the uniaxial tensile strength, and to exhibit the characteristics of the deterministic Type I size effect. The detailed experimental procedure and the results are reported in this paper. Under the assumption that a distinct continuous crack develops only after the peak load, the approximate law of size effect is derived from the stress redistribution due to a boundary layer of cracking. The analysis leads to a deterministic Type I size effect.

Size Effect on Biaxial Flexural Strength of Concrete

Evaluation of earthquake deformation and performance for RC bridge piers

https://imechanica.org/files/interfacial-draft-libre.pdf

Interfacial shear stress optimization in sandwich beams with polymeric core using non-uniform distribution of reinforcing ingredients

Stretchable array of CdSe/ZnS quantum-dot light emitting diodes for visual display of bio-signals

A simple multiscale analysis framework for heterogeneous solids based on a computational homogenization technique is presented. The macroscopic strain is linked kinematically to the boundary displacement of a circular or spherical representative volume which contains the microscopic information of the material. The macroscopic stress is obtained from the energy principle between the macroscopic scale and the microscopic scale. This new method is applied to several standard examples to show its accuracy and consistency of the method proposed.

/pdf/a-simple-circular-cell-method-for-multilevel-finite-element-4sdwhn4my6.pdf

Goangseup Zi

Papers

Size Effect on Biaxial Flexural Strength of Concrete

Evaluation of earthquake deformation and performance for RC bridge piers

Interfacial shear stress optimization in sandwich beams with polymeric core using non-uniform distribution of reinforcing ingredients

Stretchable array of CdSe/ZnS quantum-dot light emitting diodes for visual display of bio-signals

A simple circular cell method for multilevel finite element analysis