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

A hybrid floating structure system combined with pontoon and semi-submersible type modules is proposed. This new system can reduce tensile forces of bottom slabs which could cause fatal damage of concrete floating structures. We performed a parametric study on the dimensions of this new system and investigate the sensitivity of the parameters to the behavior. In order to investigate various cases efficiently, we developed a simple two-step static analysis method for the fluid-structure interaction. An optimum system is derived from the investigation of the analysis results, weights and drafts of the hybrid structure. This study shows that introducing this new system to concrete floating structures is an effective way to reduce the tensile force of the bottm slab of such a floating structure. Also, it was found that when the length of the semi-submersible module is about 15%, the behavior would be optimal in the considered case.

/pdf/a-parametric-study-on-tensile-stress-of-a-hybrid-floating-4qlz5mor6z.pdf

A Parametric Study on Tensile Stress of a Hybrid Floating Structure System

The strain capacity of tensile deformation of pipeline is evaluated by the strain-based design using standards and numerical methods in this study. We calculate the allowable tensile strain according to the given geometries and flaws of the pipeline by strain-based design rules given in DNV-OS-F101 and CSA-Z662. They are compared with the tensile strain capacity by classical crack band model using commercial software of ABAQUS. We propose the fracture toughness (crack tip opening displacement (CTOD))-crack growth-strain chart for evaluating the strain capacity for given fracture toughness. In addition, they are also compared with the chart by the recently developed extended finite element method (XFEM) which shows better resolution than classical crack band model.

Evaluation of tensile strain capacity for pipelines using strain-based design

We propose design charts for very large floating structures (VLFS). The design charts are developed to easily estimate the stress development of VLFS without cost-demanding hydroelastic analysis. To develop the charts, we have carried out an extensive set of hydroelastic analyses for different wave conditions, structural dimensions and material properties. The design charts let us estimate the safety factor corresponding to a certain choice of design parameters such as structural properties and ocean environmental conditions, etc. At a preliminary stage, the use of the proposed design charts significantly reduces time and cost, and also simplifies the design procedure.

/pdf/development-of-design-charts-for-very-large-floating-4e5j9dw3no.pdf

Development of Design Charts for Very Large Floating Structures

In this study, we analysed the effect of the fire source in the warehouse under the bridge and the height of the bridge using FDS code. To compare accuracy of simulation results, we simulated the experimental result with unit combustibles which is heptane as well as the mock-up test. Using this method, we evaluated the fire safety of the bridge which contains spalling and strength damage of concrete as well as damage of reinforcements according to the fire source and the height of the bridge. Most of the bridges are vulnerable to spalling of concrete. The book combustion has the strongest fire intensity which is expected to damage the bridge less than 30m height in the three types of the fire sources. The bridge over the 30m height can ensure the fire safety in the case of the rubber combustion.

Goangseup Zi

Papers

A Parametric Study on Tensile Stress of a Hybrid Floating Structure System

Evaluation of tensile strain capacity for pipelines using strain-based design

Development of Design Charts for Very Large Floating Structures

Investigation of the Fire Source in the Warehouse under Bridge using FDS Code

A combination of liquid–crystal display glass powder and slag in alkali-activated material