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

抗原变异可使得多种致病微生物易于逃避宿主免疫应答。表达在感染红细胞表面的恶性疟原虫红细胞表面蛋白1（PfPMP1）与感染红细胞、内皮细胞、树突状细胞以及胎盘的单个或多个受体作用，在黏附及免疫逃避中起关键的作用。每个单倍体基因组var基因家族编码约60种成员，通过启动转录不同的var基因变异体为抗原变异提供了分子基础。

疟原虫var基因转换速率变化导致抗原变异[英]／Paul H, Robert P, Christodoulou Z, et al//Proc Natl Acad Sci U S A

Fast water transport through carbon nanotube pores has raised the possibility to use them in the next generation of water treatment technologies. We report that water permeability in 0.8-nanometer-diameter carbon nanotube porins (CNTPs), which confine water down to a single-file chain, exceeds that of biological water transporters and of wider CNT pores by an order of magnitude. Intermolecular hydrogen-bond rearrangement, required for entry into the nanotube, dominates the energy barrier and can be manipulated to enhance water transport rates. CNTPs block anion transport, even at salinities that exceed seawater levels, and their ion selectivity can be tuned to configure them into switchable ionic diodes. These properties make CNTPs a promising material for developing membrane separation technologies.

http://science.sciencemag.org/content/sci/357/6353/792.full.pdf

Enhanced water permeability and tunable ion selectivity in subnanometer carbon nanotube porins.

Highly laminar graphene oxide flakes (10 to 20 μm in diameter) are fabricated. Reducing flake thickness to 10 nm enables water and organic solvent permeation, enabling the flakes to act as a highly effective organic solvent membrane. Graphene oxide (GO) membranes continue to attract intense interest due to their unique molecular sieving properties combined with fast permeation1,2,3,4,5,6,7,8,9. However, their use is limited to aqueous solutions because GO membranes appear impermeable to organic solvents1, a phenomenon not yet fully understood. Here, we report efficient and fast filtration of organic solutions through GO laminates containing smooth two-dimensional (2D) capillaries made from large (10–20 μm) flakes. Without modification of sieving characteristics, these membranes can be made exceptionally thin, down to ∼10 nm, which translates into fast water and organic solvent permeation. We attribute organic solvent permeation and sieving properties to randomly distributed pinholes interconnected by short graphene channels with a width of 1 nm. With increasing membrane thickness, organic solvent permeation rates decay exponentially but water continues to permeate quickly, in agreement with previous reports1,2,3,4. The potential of ultrathin GO laminates for organic solvent nanofiltration is demonstrated by showing >99.9% rejection of small molecular weight organic dyes dissolved in methanol. Our work significantly expands possibilities for the use of GO membranes in purification and filtration technologies.

/pdf/ultrathin-graphene-based-membrane-with-precise-molecular-5cd4gav18g.pdf

Ultrathin graphene-based membrane with precise molecular sieving and ultrafast solvent permeation

Understanding and controlling the flow of water confined in nanopores has tremendous implications in theoretical studies and industrial applications. Here, we propose a simple model for the confined water flow based on the concept of effective slip, which is a linear sum of true slip, depending on a contact angle, and apparent slip, caused by a spatial variation of the confined water viscosity as a function of wettability as well as the nanopore dimension. Results from this model show that the flow capacity of confined water is 10 −1 ∼10 7 times that calculated by the no-slip Hagen–Poiseuille equation for nanopores with various contact angles and dimensions, in agreement with the majority of 53 different study cases from the literature. This work further sheds light on a controversy over an increase or decrease in flow capacity from molecular dynamics simulations and experiments.

https://www.pnas.org/content/pnas/114/13/3358.full.pdf

Wettability effect on nanoconfined water flow

Measurements and simulations have found that water moves through carbon nanotubes at exceptionally high rates owing to nearly frictionless interfaces. These observations have stimulated interest in nanotube-based membranes for applications including desalination, nano-filtration and energy harvesting, yet the exact mechanisms of water transport inside the nanotubes and at the water-carbon interface continue to be debated because existing theories do not provide a satisfactory explanation for the limited number of experimental results available so far. This lack of experimental results arises because, even though controlled and systematic studies have explored transport through individual nanotubes, none has met the considerable technical challenge of unambiguously measuring the permeability of a single nanotube. Here we show that the pressure-driven flow rate through individual nanotubes can be determined with unprecedented sensitivity and without dyes from the hydrodynamics of water jets as they emerge from single nanotubes into a surrounding fluid. Our measurements reveal unexpectedly large and radius-dependent surface slippage in carbon nanotubes, and no slippage in boron nitride nanotubes that are crystallographically similar to carbon nanotubes, but electronically different. This pronounced contrast between the two systems must originate from subtle differences in the atomic-scale details of their solid-liquid interfaces, illustrating that nanofluidics is the frontier at which the continuum picture of fluid mechanics meets the atomic nature of matter.

Massive radius-dependent flow slippage in carbon nanotubes

/pdf/massive-radius-dependent-flow-slippage-in-carbon-nanotubes-yg0gxoa2dx.pdf

Osmosis is a universal phenomenon occurring in a broad variety of processes and fields. It is the archetype of entropic forces, both trivial in its fundamental expression - the van 't Hoff perfect gas law - and highly subtle in its physical roots. While osmosis is intimately linked with transport across membranes, it also manifests itself as an interfacial transport phenomenon: the so-called diffusio-osmosis and -phoresis, whose consequences are presently actively explored for example for the manipulation of colloidal suspensions or the development of active colloidal swimmers. Here we give a global and unifying view of the phenomenon of osmosis and its consequences with a multi-disciplinary perspective. Pushing the fundamental understanding of osmosis allows one to propose new perspectives for different fields and we highlight a number of examples along these lines, for example introducing the concepts of osmotic diodes, active separation and far from equilibrium osmosis, raising in turn fundamental questions in the thermodynamics of separation. The applications of osmosis are also obviously considerable and span very diverse fields. Here we discuss a selection of phenomena and applications where osmosis shows great promises: osmotic phenomena in membrane science (with recent developments in separation, desalination, reverse osmosis for water purification thanks in particular to the emergence of new nanomaterials); applications in biology and health (in particular discussing the kidney filtration process); osmosis and energy harvesting (in particular, osmotic power and blue energy as well as capacitive mixing); applications in detergency and cleaning, as well as for oil recovery in porous media.

Osmosis, from molecular insights to large-scale applications.

The transport of fluids at the nanoscale has achieved major breakthroughs over recent years1–4; however, artificial channels still cannot match the efficiency of biological porins in terms of fluxes or selectivity. Pore shape agitation—due to thermal fluctuations or in response to external stimuli—is believed to facilitate transport in biochannels5–9, but its impact on transport in artificial pores remains largely unexplored. Here we introduce a general theory for transport through thermally or actively fluctuating channels, which quantifies the impact of pore fluctuations on confined diffusion in terms of the spectral statistics of the channel fluctuations. Our findings demonstrate a complex interplay between transport and surface wiggling: agitation enhances diffusion via the induced fluid flow, but spatial variations in pore geometry can induce a slowing down via entropic trapping, in full agreement with molecular dynamics simulations and existing observations from the literature. Our results elucidate the impact of pore agitation in a broad range of artificial and biological porins, but also, at larger scales, in vascular motion in fungi, intestinal contractions and microfluidic surface waves. These results open up the possibility that transport across membranes can be actively tuned by external stimuli, with potential applications to nanoscale pumping, osmosis and dynamical ultrafiltration.

/pdf/transport-and-dispersion-across-wiggling-nanopores-4bg1t8xra2.pdf

Transport and dispersion across wiggling nanopores

How do the topology and geometry of a tubular network affect the spread of particles within fluid flows? We investigate patterns of effective dispersion in the hierarchical, biological transport network formed by Physarum polycephalum. We demonstrate that a change in topology---pruning in the foraging state---causes a large increase in effective dispersion throughout the network. By comparison, changes in the hierarchy of tube radii result in smaller and more localized differences. Pruned networks capitalize on Taylor dispersion to increase the dispersion capability.

Sophie Marbach

Papers

Massive radius-dependent flow slippage in carbon nanotubes

Massive radius-dependent flow slippage in carbon nanotubes

Osmosis, from molecular insights to large-scale applications.

Transport and dispersion across wiggling nanopores

Pruning to Increase Taylor Dispersion in Physarum polycephalum Networks