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

Two-dimensional (2D) materials of atomic thickness have emerged as nano-building blocks to develop high-performance separation membranes that feature unique nanopores and/or nanochannels. These 2D-material membranes exhibit extraordinary permeation properties, opening a new avenue to ultra-fast and highly selective membranes for water and gas separation. Summarized in this Minireview are the latest ground-breaking studies in 2D-material membranes as nanosheet and laminar membranes, with a focus on starting materials, nanostructures, and transport properties. Challenges and future directions of 2D-material membranes for wide implementation are discussed briefly.

Two-Dimensional-Material Membranes: A New Family of High-Performance Separation Membranes.

Significant achievements have been made on the development of next-generation filtration and separation membranes using graphene materials, as graphene-based membranes can afford numerous novel mass-transport properties that are not possible in state-of-art commercial membranes, making them promising in areas such as membrane separation, water desalination, proton conductors, energy storage and conversion, etc. The latest developments on understanding mass transport through graphene-based membranes, including perfect graphene lattice, nanoporous graphene and graphene oxide membranes are reviewed here in relation to their potential applications. A summary and outlook is further provided on the opportunities and challenges in this arising field. The aspects discussed may enable researchers to better understand the mass-transport mechanism and to optimize the synthesis of graphene-based membranes toward large-scale production for a wide range of applications.

Recent Developments in Graphene-Based Membranes: Structure, Mass-Transport Mechanism and Potential Applications.

Nanofiltration (NF) membranes with ultrahigh permeance and high rejection are highly beneficial for efficient desalination and wastewater treatment. Improving water permeance while maintaining the high rejection of state-of-the-art thin film composite (TFC) NF membranes remains a great challenge. Herein, we report the fabrication of a TFC NF membrane with a crumpled polyamide (PA) layer via interfacial polymerization on a single-walled carbon nanotubes/polyether sulfone composite support loaded with nanoparticles as a sacrificial templating material, using metal-organic framework nanoparticles (ZIF-8) as an example. The nanoparticles, which can be removed by water dissolution after interfacial polymerization, facilitate the formation of a rough PA active layer with crumpled nanostructure. The NF membrane obtained thereby exhibits high permeance up to 53.5 l m−2h−1 bar−1 with a rejection above 95% for Na2SO4, yielding an overall desalination performance superior to state-of-the-art NF membranes reported so far. Our work provides a simple avenue to fabricate advanced PA NF membranes with outstanding performance. Nanofiltration membranes are important for water desalination technologies, but designing membranes that achieve both high permeance and high salt rejection remains challenging. Here, the authors use sacrificial nanoparticles in the membrane fabrication process, leading to crumpled structures with ultrahigh permeance.

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Nanoparticle-templated nanofiltration membranes for ultrahigh performance desalination

One of the most intriguing protein materials found in nature is bone, a material composed of assemblies of tropocollagen molecules and tiny hydroxyapatite mineral crystals that form an extremely tough, yet lightweight, adaptive and multifunctional material. Bone has evolved to provide structural support to organisms, and therefore its mechanical properties are of great physiological relevance. In this article, we review the structure and properties of bone, focusing on mechanical deformation and fracture behavior from the perspective of the multidimensional hierarchical nature of its structure. In fact, bone derives its resistance to fracture with a multitude of deformation and toughening mechanisms at many size scales ranging from the nanoscale structure of its protein molecules to the macroscopic physiological scale.

On the Mechanistic Origins of Toughness in Bone

A sort of novel high-flux nanofiltration membrane was fabricated by synergistic assembling of graphene and multiwalled carbon nanotubes (MWNTs), in which graphene played the role of molecular sieving and MWNTs expanded the interlayer space between neighbored graphene sheets. The MWNT-intercalated graphene nanofiltration membrane (G-CNTm) showed a water flux up to 11.3 L m(-2) h(-1) bar(-1), more than 2 times that of the neat graphene nanofiltration membrane (GNm), while keeping high dye rejection (>99% for Direct Yellow and >96% Methyl Orange). The G-CNTm also showed good rejection ratio for salt ions (i.e., 83.5% for Na2SO4, 51.4% for NaCl). We also explored the antifouling performance of G-CNTm and GNm with bovine serum albumin (BSA), sodium alginate (SA) and humic acid (HA). Both G-CNTm and GNm possessed excellent antifouling performance for SA and HA but inferior for BSA because of the strong interaction between protein and graphene sheets.

High-Flux Graphene Oxide Nanofiltration Membrane Intercalated by Carbon Nanotubes

Direct 3D Printing of Ultralight Graphene Oxide Aerogel Microlattices

Carbon aerogels demonstrate wide applications for their ultralow density, rich porosity, and multifunctionalities. Their compressive elasticity has been achieved by different carbons. However, reversibly high stretchability of neat carbon aerogels is still a great challenge owing to their extremely dilute brittle interconnections and poorly ductile cells. Here we report highly stretchable neat carbon aerogels with a retractable 200% elongation through hierarchical synergistic assembly. The hierarchical buckled structures and synergistic reinforcement between graphene and carbon nanotubes enable a temperature-invariable, recoverable stretching elasticity with small energy dissipation (~0.1, 100% strain) and high fatigue resistance more than 106 cycles. The ultralight carbon aerogels with both stretchability and compressibility were designed as strain sensors for logic identification of sophisticated shape conversions. Our methodology paves the way to highly stretchable carbon and neat inorganic materials with extensive applications in aerospace, smart robots, and wearable devices.

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Highly stretchable carbon aerogels

Aqueous rechargeable batteries are highly safe, low-cost, and environmentally friendly, but restricted by low energy density. One of the most efficient solutions is to improve the concentration of the aqueous electrolytes. However, each salt is limited by its physical solubility, generally below 21-32 mol kg-1 (m). Here, a ZnCl2 /ZnBr2 /Zn(OAc)2 aqueous electrolyte with a record super-solubility up to 75 m is reported, which breaks through the physical solubility limit. This is attributed to the formation of acetate-capped water-salt oligomers bridged by Br- /Cl- -H and Br- /Cl- /O-Zn2+ interactions. Mass spectrometry indicates that acetate anions containing nonpolarized protons prohibit the overgrowth and precipitation of ionic oligomers. The polymer-like glass transition temperature of such inorganic electrolytes is found at ≈-70 to -60 °C, without the observation of peaks for salt-crystallization and water-freezing from 40 to -80 °C. This supersoluble electrolyte enables high-performance aqueous dual-ion batteries that exhibit a reversible capacity of 605.7 mAh g-1 , corresponding to an energy density of 908.5 Wh kg-1 , with a coulombic efficiency of 98.07%. In situ X-ray diffraction and Raman technologies reveal that such high ionic concentrations of the supersoluble electrolyte enable a stage-1 intercalation of bromine into macroscopically assembled graphene cathode.

Water-Salt Oligomers Enable Supersoluble Electrolytes for High-Performance Aqueous Batteries.

Shape memory polymers (SMPs) change shapes as-designed through altering the chain segment movement by external stimuli, promising wide uses in actuators, sensors, drug delivery, and deployable devices. However, the recovery speed of SMPs is still far slower than the benchmark shape memory alloys (SMAs), originating from their intrinsic poor heat transport and retarded viscoelasticity of polymer chains. In this work, monolithic nanocomposite aerogels composed of bicontinuous graphene and SMP networks are designed to promote the recovery time of SMP composites to a record value of 50 ms, comparable to the SMA case. The integration of a stretchable graphene framework as a fast energy transformation grid with ultrathin polycaprolactone nanofilms (tunable at 2.5–60 nm) enables the rapid phase transition of SMPs under electrical stimulation. The graphene–SMP nanocomposite aerogels, with a density of ∼10 mg cm–3, exhibit a fast response (175 ± 40 mm s–1), large deformation (∼100%), and a wide response bandwidth ...

Yanqiu Jiang

Papers

High-Flux Graphene Oxide Nanofiltration Membrane Intercalated by Carbon Nanotubes

Direct 3D Printing of Ultralight Graphene Oxide Aerogel Microlattices

Highly stretchable carbon aerogels

Water-Salt Oligomers Enable Supersoluble Electrolytes for High-Performance Aqueous Batteries.

Millisecond Response of Shape Memory Polymer Nanocomposite Aerogel Powered by Stretchable Graphene Framework.