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-photon excitation provides a means of activating chemical or physical processes with high spatial resolution in three dimensions and has made possible the development of three-dimensional fluorescence imaging, optical data storage, and lithographic microfabrication. These applications take advantage of the fact that the two-photon absorption probability depends quadratically on intensity, so under tight-focusing conditions, the absorption is confined at the focus to a volume of order λ3 (where λ is the laser wavelength). Any subsequent process, such as fluorescence or a photoinduced chemical reaction, is also localized in this small volume. Although three-dimensional data storage and microfabrication have been illustrated using two-photon-initiated polymerization of resins incorporating conventional ultraviolet-absorbing initiators, such photopolymer systems exhibit low photosensitivity as the initiators have small two-photon absorption cross-sections (δ). Consequently, this approach requires high laser power, and its widespread use remains impractical. Here we report on a class of π;-conjugated compounds that exhibit large δ (as high as 1, 250 × 10−50 cm4 s per photon) and enhanced two-photon sensitivity relative to ultraviolet initiators. Two-photon excitable resins based on these new initiators have been developed and used to demonstrate a scheme for three-dimensional data storage which permits fluorescent and refractive read-out, and the fabrication of three-dimensional micro-optical and micromechanical structures, including photonic-bandgap-type structures.

Two-photon polymerization initiators for three-dimensional optical data storage and microfabrication

MXenes, a new family of 2D materials, combine hydrophilic surfaces with metallic conductivity Delamination of MXene produces single-layer nanosheets with thickness of about a nanometer and lateral size of the order of micrometers The high aspect ratio of delaminated MXene renders it promising nanofiller in multifunctional polymer nanocomposites Herein, Ti 3 C 2 T x MXene was mixed with either a charged polydiallyldimethylammonium chloride (PDDA) or an electrically neutral polyvinyl alcohol (PVA) to produce Ti 3 C 2 T x /polymer composites The as-fabricated composites are flexible and have electrical conductivities as high as 22 × 10 4 S/m in the case of the Ti 3 C 2 T x /PVA composite film and 24 × 10 5 S/m for pure Ti 3 C 2 T x films The tensile strength of the Ti 3 C 2 T x /PVA composites was significantly enhanced compared with pure Ti 3 C 2 T x or PVA films The intercalation and confinement of the polymer between the MXene flakes not only increased flexibility but also enhanced cationic intercalation, offering an impressive volumetric capacitance of ∼530 F/cm 3 for MXene/PVA-KOH composite film at 2 mV/s To our knowledge, this study is a first, but crucial, step in exploring the potential of using MXenes in polymer-based multifunctional nanocomposites for a host of applications, such as structural components, energy storage devices, wearable electronics, electrochemical actuators, and radiofrequency shielding, to name a few

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Flexible and conductive MXene films and nanocomposites with high capacitance

Thermal Conductivity of Polymer-Based Composites: Fundamentals and Applications

Emerging challenges and materials for thermal management of electronics

Currently, the major commercial white light-emitting diode (WLED) is the phosphor-converted LED made of the InGaN blue-emitting chip and the Ce3+:Y3Al5O12 (Ce:YAG) yellow phosphor dispersed in organic epoxy resin or silicone. However, the organic binder in high-power WLED may age easily and turn yellow due to the accumulated heat emitted from the chip, which adversely affects the WLED properties such as luminous efficacy and color coordination, and therefore reduces its long-term reliability as well as lifetime. Herein, an innovative luminescent material: transparent Ce:YAG phosphor-in-glass (PiG) inorganic color converter, is developed to replace the conventional resin/silicone-based phosphor converter for the construction of high-power WLED. The PiG-based WLED exhibits not only excellent heat-resistance and humidity-resistance characteristics, but also superior optical performances with a luminous efficacy of 124 lm/W, a correlated color temperature of 6674 K and a color rendering index of 70. This easy fabrication, low-cost and long-lifetime WLED is expected to be a new-generation indoor/outdoor high-power lighting source.

A new-generation color converter for high-power white LED: transparent Ce3+:YAG phosphor-in-glass

In this work, a novel thermometry strategy based on the diversity in thermal quenching behavior of two intervalence charge transfer (IVCT) states in oxide crystals is proposed, which provides a promising route to design self-referencing optical temperature sensing material with superior temperature sensitivity and signal discriminability. Following this strategy, uniform Tb3+/Pr3+:NaGd(MoO4)2 micro-octahedrons are directionally synthesized. Originated from the diverse thermal responses between Tb3+-Mo6+ and Pr3+-Mo6+ IVCT states, fluorescence intensity ratio of Pr3+ to Tb3+ in this material displays excellent temperature sensing property in a temperature range from 303 to 483 K. The maximum absolute and relative sensitivity reaches as high as 0.097 K−1 and 2.05% K−1, respectively, being much higher than those of the previously reported optical thermometric materials. Excellent temperature sensing features are also demonstrated in the other Tb3+/Pr3+ codoped oxide crystals having d0 electron configured transition metal ions (Ti4+, V5+, Mo6+, or W6+), such as scheelite NaLu(MoO4)2 and NaLu(WO4)2, and monazite LaVO4 and perovskite La2Ti3O9, evidencing the universal validity of the proposed strategy. This work exploits an effective pathway for developing new optical temperature sensing materials with high performance.

A Novel Optical Thermometry Strategy Based on Diverse Thermal Response from Two Intervalence Charge Transfer States

New non-rare-earth-based oxide red phosphor discovery is of great interest in the field of energy-efficient LED lighting. In this work, a novel blue-light activated CaMg2Al16O27:Mn4+ (CMA:Mn4+) phosphor, showing strong red emission peaked at ∼655 nm under 468 nm excitation, is prepared by a solid-state reaction route. The microstructure and luminescent performance of this red-emitting phosphor are investigated in detail with the aids of X-ray diffraction refinement, diffuse reflection spectra, steady-state photoluminescence spectra and temperature-dependent PL/decay measurements. The crystal field strength (Dq) and the Racah parameters (B and C) are carefully calculated to evaluate the nephelauxetic effect of Mn4+ suffering from the CMA host. After incorporating CMA:Mn4+ and YAG:Ce3+ phosphor microcrystals into the glass host via a “phosphor-in-glass (PiG)” approach, warm white-light is achieved in the assembled high-powered w-LED device, thanks to the improved correlated color temperature and color rende...

CaMg2Al16O27:Mn4+-based Red Phosphor: A Potential Color Converter for High-Powered Warm W-LED

Red-emitting Mn4+ activated oxide phosphors with a cheap price and excellent physical/chemical stability have become a hot research topic for their potential applications in white LEDs (w-LEDs). Herein, we report a novel double-perovskite Gd2ZnTiO6:Mn4+ (GZT:Mn4+) red phosphor. The material microstructures were characterized with the aid of XRD Rietveld refinement and HRTEM observations. The luminescence properties and dynamics of Mn4+ in GZT were studied in detail using low/room temperature steady/transient spectroscopic techniques. The crystal field strength and nephelauxetic effect influencing the Mn4+ emission energy were also analyzed. It is revealed that the special crystal structure of GZT featuring alternately slant-wise arranged [TiO6]/[ZnO6] octahedrons with the [–Mn4+–O2−–Zn2+–] bond angle deviating from 180° is beneficial to achieving efficient Mn4+: 2Eg → 4A2 transition in the deep-red region. After mixing the red-emitting GZT:Mn4+ with the commercial blue and green phosphors in various ratios, and then coupling the mixture with a 365 nm UV chip to build a w-LED, the white light was found to evolve from cool to warm with a tunable correlated color temperature (CCT) from 6977 K to 4742 K, a color rendering index (CRI) up to 82.9, and an improved R9 value to 43, which validates that GZT:Mn4+ is a promising red color converter for UV-based w-LEDs.

Ju Xu

Papers

A new-generation color converter for high-power white LED: transparent Ce3+:YAG phosphor-in-glass

A Novel Optical Thermometry Strategy Based on Diverse Thermal Response from Two Intervalence Charge Transfer States

CaMg2Al16O27:Mn4+-based Red Phosphor: A Potential Color Converter for High-Powered Warm W-LED

A novel double-perovskite Gd2ZnTiO6:Mn4+ red phosphor for UV-based w-LEDs: structure and luminescence properties

Yb3+/Er3+ co-doped CaMoO4: a promising green upconversion phosphor for optical temperature sensing