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

Carbon capture and storage (CCS) is broadly recognised as having the potential to play a key role in meeting climate change targets, delivering low carbon heat and power, decarbonising industry and, more recently, its ability to facilitate the net removal of CO2 from the atmosphere. However, despite this broad consensus and its technical maturity, CCS has not yet been deployed on a scale commensurate with the ambitions articulated a decade ago. Thus, in this paper we review the current state-of-the-art of CO2 capture, transport, utilisation and storage from a multi-scale perspective, moving from the global to molecular scales. In light of the COP21 commitments to limit warming to less than 2 °C, we extend the remit of this study to include the key negative emissions technologies (NETs) of bioenergy with CCS (BECCS), and direct air capture (DAC). Cognisant of the non-technical barriers to deploying CCS, we reflect on recent experience from the UK's CCS commercialisation programme and consider the commercial and political barriers to the large-scale deployment of CCS. In all areas, we focus on identifying and clearly articulating the key research challenges that could usefully be addressed in the coming decade.

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Carbon capture and storage (CCS): the way forward

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

Direct current (DC) resistivity (here referred to as resistivity) and induced polarization (IP) methods allow, respectively, the determination of the spatial distribution of the low-frequency resistive and capacitive characteristics of soil. Since both properties are affected by lithology, pore fluid chemistry, and water content (see Chapter 4 of this volume), these methods have significant potential for hydrogeophysical applications. The methods can be applied at a wide range of laboratory and field scales, and surveys may be made in arbitrary geometrical configurations (e.g., on the soil surface and down boreholes). In fact, resistivity methods are one of the most widely used sets of geophysical techniques in hydrogeophysics. These surveys are relatively easy to carry out, instrumentation is inexpensive, data processing tools are widely available, and the relationships between resistivity and hydrological properties, such as porosity and moisture content, are reasonably well established. In contrast, applications of induced polarization methods in hydrogeophysics have been limited. As noted by Slater and Lesmes (2002), this is partly because of the more complex procedure for data acquisition, but also because the physicochemical interpretation of induced polarization parameters is not fully understood.

DC Resistivity and Induced Polarization Methods

Cross borehole electrical resistivity tomography (ERT) was used to image the resistivity distribution before and during two infiltration experiments. In both cases water was introduced into the vadose zone, and the change in resistivity associated with the plume of wetted soil was imaged as a function of time. The primary purpose of this work was to study the capabilities and limitations of ERT to image underground structure and ground water movement in the vadose zone. A secondary goal was to learn specifics of unsaturated flow in a complex geologic setting. Tomographs of electrical resistivity taken before infiltration image coarser, well-drained soils (sands and gravels) as more resistive zones, whereas finer grained soils (silts and clays), which hold more water by capillarity, are imaged as more conductive. Images of changes in resistivity during infiltration show growth of the water infiltration plume with time that is consistent with known geology. In the ERT images we see the effects of capillary barriers and infer differences between capillary-driven flow through fine sediments and gravity-driven flow through very permeable sediments. Images are consistent with numerical flow simulations using hydrological parameter values consistent with soil types inferred from well logs. ERT can be a useful tool to monitor movement of circuitous moisture fronts in a heterogeneous field setting that would go undetected by borehole measurements.

Electrical resistivity tomography of vadose water movement

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Geologic CO2 storage using pre-injection brine production in tandem reservoirs: A strategy for improved storage performance and enhanced water recovery

Underground hydrogen storage is a long‐duration energy storage option for a low‐carbon economy. Although research into the technical feasibility of underground hydrogen storage is ongoing, existing underground gas storage (UGS) facilities are appealing candidates for the technology because of their ability to store and deliver natural gas. We estimate that UGS facilities in the United States (U.S.) can store 327 TWh (9.8 MMT) of pure hydrogen. A complete transition to hydrogen storage would reduce the collective working‐gas energy of UGS facilities by ∼75%; however, most (73.2%) UGS facilities could maintain current energy demand using a 20% hydrogen‐natural gas blend. U.S. UGS facilities can buffer 23.9%–44.6% of the high and low hydrogen demand projected for 2050, respectively, which exceeds the current percentage of natural gas demand buffered by storage. Thus, transitioning UGS infrastructure to hydrogen could substantially reduce the number of new hydrogen storage facilities needed to support a hydrogen economy.

Thomas A. Buscheck

Papers

Geologic CO2 storage using pre-injection brine production in tandem reservoirs: A strategy for improved storage performance and enhanced water recovery

Characterizing Hydrogen Storage Potential in U.S. Underground Gas Storage Facilities