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

Asymmetric vibration of finger-type bridge expansion joint for design consideration

Numerical Simulation on Concrete Median Barrier for Reducing Concrete Fragment Under Harsh Impact Loading of a 25-ton Truck

As the demand for display devices increases, the disposal of liquid crystal display (LCD) glass waste becomes an emerging issue. It is thus necessary to make efforts to recycle bulk LCD glass waste. The construction industry can propose a solution to this by using LCD glass waste as an alternative resource for construction materials. This paper presents a state-of-the-art review on the utilization of LCD glass waste as replacements for cement and fine aggregate. Its applications in special types of concrete, e.g., ultra-high-performance concrete (UHPC), self-compacting concrete, and geopolymers, are also investigated. Thanks to the high pozzolanicity with abundant alumina, the LCD glass powder can partially replace the cement in a classical concrete and filler of UHPC. The matrix modified with the LCD glass powder is effective in improving the medium- to long-term mechanical strength (generally at a replacement level of up to 10% or 20%) and the overall durability, with respect to alkali-silica reaction expansions, sulfate attacks, and chloride ion penetration, and freeze–thaw, as well as the pull-out resistance. However, the alternative use of LCD glass powder in metakaolin negatively affects the mechanical strength of the geopolymer, owing to the increased heterogeneity, pore size, and volume. The use of LCD glass waste as sand decreases the mechanical strength in general but leads to better workability, durability, and volume stability. Thus, LCD glass waste can be used as a new alternative ingredient for concrete, as a replacement for cementitious materials or sand. 

Utilization of liquid crystal display (LCD) glass waste in concrete: A review

The fabrication of a stretchable single-walled carbon nanotube (SWCNT) complementary metal oxide semiconductor (CMOS) inverter array and ring oscillators is reported. The SWCNT CMOS inverter exhibits static voltage transfer characteristics with a maximum gain of 8.9 at a supply voltage of 5 V. The fabricated devices show stable electrical performance under the maximum strain of 30% via forming wavy configurations. In addition, the 3-stage ring oscillator demonstrates a stable oscillator frequency of ∼3.5 kHz at a supply voltage of 10 V and the oscillating waveforms are maintained without any distortion under cycles of pre-strain and release. The strains applied to the device upon deformation are also analyzed by using the classical lamination theory, estimating the local strain of less than 0.6% in the SWCNT channel and Pd electrode regions which is small enough to keep the device performance stable under the pre-strain up to 30%. This work demonstrates the potential application of stretchable SWCNT logic circuit devices in future wearable electronics.

http://surfnano.korea.ac.kr/bbs/download.php?bo_table=31&wr_id=112&no=0&page=2

Goangseup Zi

Papers

Asymmetric vibration of finger-type bridge expansion joint for design consideration

Numerical Simulation on Concrete Median Barrier for Reducing Concrete Fragment Under Harsh Impact Loading of a 25-ton Truck

Utilization of liquid crystal display (LCD) glass waste in concrete: A review

Fabrication of Stretchable Single-Walled Carbon Nanotube Logic Devices

Effect of Si/Al molar ratio on the strength behavior of geopolymer derived from various industrial waste: A current state of the art review