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

Metal–Organic Frameworks for Separations

Owing to the increasing emissions of carbon dioxide (CO2), human life and the ecological environment have been affected by global warming and climate changes. To mitigate the concentration of CO2 in the atmosphere various strategies have been implemented such as separation, storage, and utilization of CO2. Although it has been explored for many years, hydrogenation reaction, an important representative among chemical conversions of CO2, offers challenging opportunities for sustainable development in energy and the environment. Indeed, the hydrogenation of CO2 not only reduces the increasing CO2 buildup but also produces fuels and chemicals. In this critical review we discuss recent developments in this area, with emphases on catalytic reactivity, reactor innovation, and reaction mechanism. We also provide an overview regarding the challenges and opportunities for future research in the field (319 references).

Recent advances in catalytic hydrogenation of carbon dioxide

Global warming and climate change concerns have triggered global efforts to reduce the concentration of atmospheric carbon dioxide (CO2). Carbon dioxide capture and storage (CCS) is considered a crucial strategy for meeting CO2 emission reduction targets. In this paper, various aspects of CCS are reviewed and discussed including the state of the art technologies for CO2 capture, separation, transport, storage, leakage, monitoring, and life cycle analysis. The selection of specific CO2 capture technology heavily depends on the type of CO2 generating plant and fuel used. Among those CO2 separation processes, absorption is the most mature and commonly adopted due to its higher efficiency and lower cost. Pipeline is considered to be the most viable solution for large volume of CO2 transport. Among those geological formations for CO2 storage, enhanced oil recovery is mature and has been practiced for many years but its economical viability for anthropogenic sources needs to be demonstrated. There are growing interests in CO2 storage in saline aquifers due to their enormous potential storage capacity and several projects are in the pipeline for demonstration of its viability. There are multiple hurdles to CCS deployment including the absence of a clear business case for CCS investment and the absence of robust economic incentives to support the additional high capital and operating costs of the whole CCS process.

https://www.elsevier.com/__data/assets/pdf_file/0005/96980/Current-status-carbon-capture.pdf

An overview of current status of carbon dioxide capture and storage technologies

Nanotechnology is being used to enhance conventional ceramic and polymeric water treatment membrane materials through various avenues. Among the numerous concepts proposed, the most promising to date include zeolitic and catalytic nanoparticle coated ceramic membranes, hybrid inorganic–organic nanocomposite membranes, and bio-inspired membranes such as hybrid protein–polymer biomimetic membranes, aligned nanotube membranes, and isoporous block copolymer membranes. A semi-quantitative ranking system was proposed considering projected performance enhancement (over state-of-the-art analogs) and state of commercial readiness. Performance enhancement was based on water permeability, solute selectivity, and operational robustness, while commercial readiness was based on known or anticipated material costs, scalability (for large scale water treatment applications), and compatibility with existing manufacturing infrastructure. Overall, bio-inspired membranes are farthest from commercial reality, but offer the most promise for performance enhancements; however, nanocomposite membranes offering significant performance enhancements are already commercially available. Zeolitic and catalytic membranes appear reasonably far from commercial reality and offer small to moderate performance enhancements. The ranking of each membrane nanotechnology is discussed along with the key commercialization hurdles for each membrane nanotechnology.

/pdf/a-review-of-water-treatment-membrane-nanotechnologies-1np07if946.pdf

A review of water treatment membrane nanotechnologies

In the last years membrane processes for gas separation are gaining a larger acceptance in industry and in the market are competing with consolidated operations such as pressure swing absorption and cryogenic distillation. The key for new applications of membranes in challenging and harsh environments (e.g., petrochemistry) is the development of new tough, high performance materials. The modular nature of membrane operations is intrinsically fit for process intensification, and this versatility might be a decisive factor to impose membrane processes in most gas separation fields, in a similar way as today membranes represent the main technology for water treatment. This review highlights the most promising areas of research in gas separation, by considering the materials for membranes, the industrial applications of membrane gas separations, and finally the opportunities for the integration of membrane gas separation units in hybrid systems for the intensification of processes.

Giovanni Golemme

Papers

Membrane Gas Separation: A Review/State of the Art

Permeation properties of a thin silicalite-1 (MFI) membrane

Simulation of CO2 hydrogenation with CH3OH removal in a zeolite membrane reactor

Gas permeation properties of phenylene oxide polymers

New organophilic mixed matrix membranes derived from a polymer of intrinsic microporosity and silicalite-1