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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

Natural gas hydrates are solid, non-stoichiometric compounds of small gas molecules and water. They form when the constituents come into contact at low temperature and high pressure. The physical properties of these compounds, most notably that they are non-flowing crystalline solids that are denser than typical fluid hydrocarbons and that the gas molecules they contain are effectively compressed, give rise to numerous applications in the broad areas of energy and climate effects. In particular, they have an important bearing on flow assurance and safety issues in oil and gas pipelines, they offer a largely unexploited means of energy recovery and transportation, and they could play a significant role in past and future climate change.

Fundamental principles and applications of natural gas hydrates

This chapter assesses long-term projections of climate change for the end of the 21st century and beyond, where the forced signal depends on the scenario and is typically larger than the internal variability of the climate system. Changes are expressed with respect to a baseline period of 1986-2005, unless otherwise stated.

Chapter 12 - Long-term climate change: Projections, commitments and irreversibility

OUTPU T 29 OUTPU T 30 OUTPU T 31 OUTPU T 32 OUTPU T 25 OUTPU T 26 OUTPU T 27 OUTPU T 28 OUTPU T 21 OUTPU T 22 OUTPU T 23 OUTPU T 24 OUTPU T 17 OUTPU T 18 OUTPU T 19 OUTPU T 20 OUTPU T 13 OUTPU T 14 OUTPU T 15 OUTPU T 16 OUTPU T 9 OUTPU T 10 OUTPU T 11 OUTPU T 12 OUTPU T 5 OUTPU T 6 OUTPU T 7 OUTPU T 8 OUTPU T 1 OUTPU T 2 OUTPU T 3 OUTPU T 4 29 30 31 32 25 26 27 28 21 22 23 24 17 18 19 20 13 14 15 16 9

A User’s Guide

The vadose zone can be characterized as a complex subsurface system in which intricate physical and biogeochemical processes occur in response to a variety of natural forces and human activities. This makes it difficult to describe, understand, and predict the behavior of this specific subsurface system. The TOUGH nonisothermal multiphase flow simulators are well suited to perform advanced vadose zone studies. The conceptual models underlying the TOUGH simulators are capable of representing features specific to the vadose zone, and of addressing a variety of coupled phenomena. Moreover, the simulators are integrated into software tools that enable advanced data analysis, optimization, and system-level modeling. We discuss fundamental and computational challenges in simulating vadose zone processes, review recent advances in modeling such systems, and demonstrate some capabilities of the TOUGH suite of codes using illustrative examples.

/pdf/advanced-vadose-zone-simulations-using-tough-46yyugeeys.pdf

Advanced Vadose Zone Simulations Using TOUGH

Challenges, Uncertainties and Issues Facing Gas Production From Hydrate Deposits in Geologic Systems

TOUGH2 is a numerical simulation code for multi-dimensional coupled fluid and heat flow of multiphase, multicomponent fluid mixtures in porous and fractured media. It belongs to the MULKOM ({open_quotes}MULti-KOMponent{close_quotes}) family of codes and is a more general version of the TOUGH simulator. The MULKOM family of codes was originally developed with a focus on geothermal reservoir simulation. They are suited to modeling systems which contain different fluid mixtures, with applications to flow problems arising in the context of high-level nuclear waste isolation, oil and gas recovery and storage, and groundwater resource protection. TOUGH2 is essentially a subset of MULKOM, consisting of a selection of the better tested and documented MULKOM program modules. The purpose of this package of reports is to provide all software baseline documents necessary for the software qualification of TOUGH2.

/pdf/tough2-software-qualification-2uaeolc3ar.pdf

TOUGH2 software qualification

Class 1 hydrate deposits are characterized by a Hy-drate-Bearing Layer (HBL) underlain by a two-phase zone involving mobile gas. Such deposits are further divided to Class 1W (involving water and hydrate in the HBL) and Class 1G (involving gas and hydrate in the HBL). In Class 2 deposits, a mobile water zone underlies the hydrate zone. Methane is the main hydrate-forming gas in natural accumulations. Using TOUGH-FX/HYDRATE to study the depressurization-induced gas production from such deposits, we determine that large volumes of gas could be readily produced at high rates for long times using conventional technology. Dissociation in Class 1W deposits proceeds in distinct stages, but is continuous in Class 1G deposits. Hydrates are shown to contribute significantly to the production rate (up to 65 percent and 75 percent in Class 1W and 1G, respectively) and to the cumulative volume of produced gas (up to 45 percent and 54 percent in Class 1W and 1G, respectively). Large volumes of hydrate-originating CH4 could be produced from Class 2 hydrates, but a relatively long lead time would be needed before gas production (which continuously increases over time) attains a substantial level. The permeability of the confining boundaries plays a significant role in gas production from Class 2 deposits. In general, long-term production is needed to realize the full potential of the very promising Class 1 and Class 2 hydrate deposits.

/pdf/depressurization-induced-gas-production-from-class-1-and-45897wj971.pdf

George J. Moridis

Papers

Advanced Vadose Zone Simulations Using TOUGH

Challenges, Uncertainties and Issues Facing Gas Production From Hydrate Deposits in Geologic Systems

TOUGH2 software qualification

Depressurization-induced gas production from class 1 and class 2 hydrate deposits

Analysis and Modeling of Proppant Transport in Inclined Hydraulic Fractures