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

The validity of the cubic law for laminar flow of fluids through open fractures consisting of parallel planar plates has been established by others over a wide range of conditions with apertures ranging down to a minimum of 0.2 µm. The law may be given in simplified form by Q/Δh = C(2b)3, where Q is the flow rate, Δh is the difference in hydraulic head, C is a constant that depends on the flow geometry and fluid properties, and 2b is the fracture aperture. The validity of this law for flow in a closed fracture where the surfaces are in contact and the aperture is being decreased under stress has been investigated at room temperature by using homogeneous samples of granite, basalt, and marble. Tension fractures were artificially induced, and the laboratory setup used radial as well as straight flow geometries. Apertures ranged from 250 down to 4µm, which was the minimum size that could be attained under a normal stress of 20 MPa. The cubic law was found to be valid whether the fracture surfaces were held open or were being closed under stress, and the results are not dependent on rock type. Permeability was uniquely defined by fracture aperture and was independent of the stress history used in these investigations. The effects of deviations from the ideal parallel plate concept only cause an apparent reduction in flow and may be incorporated into the cubic law by replacing C by C/ƒ. The factor ƒ varied from 1.04 to 1.65 in these investigations. The model of a fracture that is being closed under normal stress is visualized as being controlled by the strength of the asperities that are in contact. These contact areas are able to withstand significant stresses while maintaining space for fluids to continue to flow as the fracture aperture decreases. The controlling factor is the magnitude of the aperture, and since flow depends on (2b)3, a slight change in aperture evidently can easily dominate any other change in the geometry of the flow field. Thus one does not see any noticeable shift in the correlations of our experimental results in passing from a condition where the fracture surfaces were held open to one where the surfaces were being closed under stress.

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VALIDITY OF CUBIC LAW FOR FLUID FLOW IN A DEFORMABLE ROCK FRACTURE - eScholarship

Empirical estimation of rock mass modulus

Advances in understanding alkali-activated materials

Coal mine methane: A review of capture and utilization practices with benefits to mining safety and to greenhouse gas reduction

Production of bricks from waste materials – A review

https://asopa.typepad.com/files/geopolymerization.pdf

Production of eco-friendly bricks from copper mine tailings through geopolymerization

Production of geopolymeric binder from blended waste concrete powder and fly ash

This paper investigates the cracking and stress–strain behavior, especially the local strain concentration near the flaw tips, of rock-like material containing two flaws. A series of uniaxial compression tests were carried out on rock-like specimens containing two flaws, with strain gauges mounted near the flaw tips to measure the local strain concentration under the uniaxial compressive loading. Four different types of cracks (wing cracks, anti-wing cracks, coplanar shear cracks and oblique shear cracks) and seven patterns of crack coalescences (T1 and T2; S1 and S2; and TS1, TS2 and TS3) are observed in the experiments. The type of crack coalescence is related to the geometry of the flaws. In general, the crack coalescence varies from the S-mode to the TS-mode and then to the T-mode with the increase of the rock bridge ligament angle. The stress–strain curves of the specimens containing two flaws are closely related to the crack development and coalescence process. The strain measurements indicate that the local tensile strain concentration below or above the pre-existing flaw tip causes wing or anti-wing cracks, while the local compressive strain concentration near the flaw tip is related to the shear crack. The measured local tensile strain shows a jump at the initiation of wing- and anti-wing cracks, reflecting the instant opening of the wing- and anti-wing crack propagating through the strain gauge. During the propagation of wing- and anti-wing cracks, the measured local tensile strain gradually increases with few jumps, implying that the opening deformation of wing- and anti-wing cracks occurs in a stable manner. The shear cracks initiate followed by a large and abrupt compressive strain jump and then quickly propagate in an unstable manner resulting in the failure of specimens.

Lianyang Zhang

Papers

Production of bricks from waste materials – A review

Production of eco-friendly bricks from copper mine tailings through geopolymerization

Production of geopolymeric binder from blended waste concrete powder and fly ash

Cracking and Stress–Strain Behavior of Rock-Like Material Containing Two Flaws Under Uniaxial Compression

Using RQD to estimate the deformation modulus of rock masses