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

Energy and water are of fundamental importance for our modern society, and advanced technologies on sustainable energy storage and conversion as well as water resource management are in the focus of intensive research worldwide. Beyond their traditional biological applications, hydrogels are emerging as an appealing materials platform for energy- and water-related applications owing to their attractive and tailorable physiochemical properties. In this review, we highlight the highly tunable synthesis of various hydrogels, involving key synthetic elements such as monomer/polymer building blocks, cross-linkers, and functional additives, and discuss how hydrogels can be employed as precursors and templates for architecting three-dimensional frameworks of electrochemically active materials. We then present an in-depth discussion of the structure-property relationships of hydrogel materials based on fundamental gelation chemistry, ultimately targeting properties such as enhanced ionic/electronic conductivities, mechanical strength, flexibility, stimuli-responsiveness, and desirable swelling behavior. The unique interconnected porous structures of hydrogels enable fast charge/mass transport while offering large surface areas, and the polymer-water interactions can be regulated to achieve desirable water retention, absorption, and evaporation within hydrogels. Such structure-derived properties are also intimately coordinated to realize multifunctionality and stability for different target devices. The plethora of stimulating examples is expounded with a focus on batteries, supercapacitors, electrocatalysts, solar water purification, and atmospheric water harvesting, which showcase the unprecedented technological potential enabled by hydrogels and hydrogel-derived materials. Finally, we study the challenges and potential ways of tackling them to reveal the underlying mechanisms and transform the current development of hydrogel materials into sustainable energy and water technologies.

Hydrogels and Hydrogel-Derived Materials for Energy and Water Sustainability.

3D printing alias additive manufacturing can transform 3D virtual models created by computer-aided design (CAD) into physical 3D objects in a layer-by-layer manner dispensing with conventional molding or machining. Since the incipiency, significant advancements have been achieved in understanding the process of 3D printing and the relationship of component, structure, property and application of the created objects. Because hydrogels are one of the most feasible classes of ink materials for 3D printing and this field has been rapidly advancing, this Review focuses on hydrogel designs and development of advanced hydrogel-based biomaterial inks and bioinks for 3D printing. It covers 3D printing techniques including laser printing (stereolithography, two-photon polymerization), extrusion printing (3D plotting, direct ink writing), inkjet printing, 3D bioprinting, 4D printing and 4D bioprinting. It provides a comprehensive overview and discussion of the tailorability of material, mechanical, physical, chemical and biological properties of hydrogels to enable advanced hydrogel designs for 3D printing. The range of hydrogel-forming polymers covered encompasses biopolymers, synthetic polymers, polymer blends, nanocomposites, functional polymers, and cell-laden systems. The representative biomedical applications selected demonstrate how hydrogel-based 3D printing is being exploited in tissue engineering, regenerative medicine, cancer research, in vitro disease modeling, high-throughput drug screening, surgical preparation, soft robotics and flexible wearable electronics. Incomparable by thermoplastics, thermosets, ceramics and metals, hydrogel-based 3D printing is playing a pivotal role in the design and creation of advanced functional (bio)systems in a customizable way. An outlook on future directions of hydrogel-based 3D printing is presented.

3D printing of hydrogels: Rational design strategies and emerging biomedical applications

Solar vapor generation has presented great potential for wastewater treatment and seawater desalination with high energy conversion and utilization efficiency. However, technology gaps still exist for achieving a fast evaporation rate and high quality of water combined with low-cost deployment to provide a sustainable solar-driven water purification system. In this study, a naturally abundant biomass, konjac glucomannan, together with simple-to-fabricate iron-based metal-organic framework-derived photothermal nanoparticles is introduced into the polyvinyl alcohol networks, building hybrid hydrogel evaporators in a cost-effective fashion ($14.9 m-2 of total materials cost). With advantageous features of adequate water transport, effective water activation, and anti-salt-fouling function, the hybrid hydrogel evaporators achieve a high evaporation rate under one sun (1 kW m-2 ) at 3.2 kg m-2 h-1 out of wastewater with wide degrees of acidity and alkalinity (pH 2-14) and high-salinity seawater (up to 330 g kg-1 ). More notably, heavy metal ions are removed effectively by forming hydrogen and chelating bonds with excess hydroxyl groups in the hydrogel. It is anticipated that this study offers new possibilities for a deployable, cost-effective solar water purification system with assured water quality, especially for economically stressed communities.

Biomass‐Derived Hybrid Hydrogel Evaporators for Cost‐Effective Solar Water Purification

Poly(N-isopropylacrylamide)-based Smart Hydrogels: Design, Properties and Applications

As the interface between human and machine becomes blurred, hydrogel incorporated electronics and devices have emerged to be a new class of flexible/stretchable electronic and ionic devices due to their extraordinary properties, such as softness, mechanically robustness, and biocompatibility. However, heat dissipation in these devices could be a critical issue and remains unexplored. Here, we report the experimental measurements and equilibrium molecular dynamics simulations of thermal conduction in polyacrylamide (PAAm) hydrogels. The thermal conductivity of PAAm hydrogels can be modulated by both the effective crosslinking density and water content in hydrogels. The effective crosslinking density dependent thermal conductivity in hydrogels varies from 0.33 to 0.51 Wm−1K−1, giving a 54% enhancement. We attribute the crosslinking effect to the competition between the increased conduction pathways and the enhanced phonon scattering effect. Moreover, water content can act as filler in polymers which leads to nearly 40% enhancement in thermal conductivity in PAAm hydrogels with water content vary from 23 to 88 wt %. Furthermore, we find the thermal conductivity of PAAm hydrogel is insensitive to temperature in the range of 25–40 °C. Our study offers fundamental understanding of thermal transport in soft materials and provides design guidance for hydrogel-based devices.

https://www.mdpi.com/2073-4360/9/12/688/pdf

Thermal Transport in Soft PAAm Hydrogels

The thermal switch is a device that can modulate the heat flux and create a huge gap between the “On” and “Off” state, which has been widely used in many applications. However, owing to weak biocom...

Thermally-Responsive Hydrogels Poly(N-Isopropylacrylamide) as the Thermal Switch

As the interface between human and machine becomes blurred, hydrogel incorporated electronics and devices have emerged to be a new class of flexible/stretchable electronic and ionic devices due to their extraordinary properties, such as soft, mechanically robust and biocompatible. However, heat dissipation in these devices could be a critical issue and remains unexplored. Here, we report the experimental measurements and equilibrium molecular dynamics simulations of thermal conduction in polyacrylamide (PAAm) hydrogels. The thermal conductivity of PAAm hydrogels can be modulated by both the crosslinking density and water content in hydrogels. The crosslinking density dependent thermal conductivity in hydrogels varies from 0.33 to 0.51 Wm-1K-1, giving a 54% enhancement. We attribute the crosslinking effect to the competition between the increased conduction pathways and the enhanced phonon scattering effect. Moreover,water content can act as filler in polymers which lead to nearly 40% enhancement in thermal conductivity in PAAm hydrogels with water content vary from 23 to 88 wt%. Furthermore,we find the thermal conductivity of PAAm hydrogel is insensitive to temperature in the range of 25 oC – 40 oC. Our study offers fundamental understanding of thermal transport in soft materials and provides design guidance for hydrogel-based devices.

/pdf/thermal-conduction-behaviors-of-paam-hydrogels-3vnnb1sqnj.pdf

Thermal Conduction Behaviors of PAAm Hydrogels

The convection plays a very important role in heat transfer when MEMS work under air environment. However, traditional measurements of convection heat transfer coefficient require the knowledge of thermal conductivity, which makes measurements complex. In this work, a modified steady state "hot wire" (MSSHW) method is proposed, which can measure the heat transfer coefficient of microwires' convection without the knowledge of thermal conductivity. To verify MSSHW method, the convection heat transfer coefficient of platinum microwires was measured in the atmosphere, whose value is in good agreement with values by both traditional measurement methods and empirical equations. Then, the convection heat transfer coefficient of microwires with different materials and diameters were measured by MSSHW. It is found that the convection heat transfer coefficient of microwire is not sensitive on materials, while it increases from 86 W/(m$^2$K) to 427 W/(m$^2$K) with the diameter of microwires decreasing from 120 ${\mu}$m to 20 ${\mu}$m. Without knowing thermal conductivity of microwires, the MSSHW method provides a more convenient way to measure the convective effect.

/pdf/thermal-characterization-of-convective-heat-transfer-in-13azdi3ww5.pdf

Rulei Guo

Papers

Thermal Transport in Soft PAAm Hydrogels

Thermally-Responsive Hydrogels Poly(N-Isopropylacrylamide) as the Thermal Switch

Thermal Conduction Behaviors of PAAm Hydrogels

Thermal Characterization of Convective Heat Transfer in Microwires Based on Modified Steady State “Hot Wire” Method

Thermal characterization of convective heat transfer in microwires based on modified steady state "hot wire" method.