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

A mean-field phase diagram for conformationally symmetric diblock melts using the standard Gaussian polymer model is presented. Our calculation, which traverses the weak- to strong-segregation regimes, is free of traditional approximations. Regions of stability are determined for disordered (DIS) melts and for ordered structures including lamellae (L), hexagonally packed cylinders (H), body-centered cubic spheres (QIm3m), close-packed spheres (CPS), and the bicontinuous cubic network with Ia3d symmetry (QIa3d). The CPS phase exists in narrow regions along the order−disorder transition for χN ≥ 17.67. Results suggest that the QIa3d phase is not stable above χN ∼ 60. Along the L/QIa3d phase boundaries, a hexagonally perforated lamellar (HPL) phase is found to be nearly stable. Our results for the bicontinuous Pn3m cubic (QPn3m) phase, known as the OBDD, indicate that it is an unstable structure in diblock melts. Earlier approximation schemes used to examine mean-field behavior are reviewed, and compa...

Unifying Weak- and Strong-Segregation Block Copolymer Theories

Thermophysical Properties Research Literature Retrieval Guide Edited by Y. S. Touloukian, J. K. Gerritsen and N. Y. Moore Second edition, revised and expanded. Book 1: Pp. xxi + 819. Book 2: Pp.621. Book 3: Pp. ix + 1315. (New York: Plenum Press, 1967.) n.p.

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Heat and Mass Transfer

Studying nature to reveal the mechanisms of special wetting phenomena in biological systems can effectively inspire the design and fabrication of functional interfacial materials with superwettability. In this Review, the historical development, new phenomena and emerging applications of superwettability systems are discussed.

Nature-inspired superwettability systems

Ice repellency can be achieved on various hydrophilic and hydrophobic surfaces, although a surface that repels ice under all environmental scenarios remains elusive. Different strategies are reviewed with a focus on the recent development of superhydrophobic and lubricant-infused surfaces.

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Design of anti-icing surfaces: smooth, textured or slippery?

When droplets coalesce on a superhydrophobic nanostructured surface, the resulting droplet can jump from the surface due to the release of excess surface energy. If designed properly, these superhydrophobic nanostructured surfaces can not only allow for easy droplet removal at micrometric length scales during condensation but also promise to enhance heat transfer performance. However, the rationale for the design of an ideal nanostructured surface as well as heat transfer experiments demonstrating the advantage of this jumping behavior are lacking. Here, we show that silanized copper oxide surfaces created via a simple fabrication method can achieve highly efficient jumping-droplet condensation heat transfer. We experimentally demonstrated a 25% higher overall heat flux and 30% higher condensation heat transfer coefficient compared to state-of-the-art hydrophobic condensing surfaces at low supersaturations (<1.12). This work not only shows significant condensation heat transfer enhancement but also promises a low cost and scalable approach to increase efficiency for applications such as atmospheric water harvesting and dehumidification. Furthermore, the results offer insights and an avenue to achieve high flux superhydrophobic condensation.

Jumping-Droplet-Enhanced Condensation on Scalable Superhydrophobic Nanostructured Surfaces

United States. Dept. of Energy. Office of Basic Energy Sciences (Solid-State Solar-Thermal Energy Conversion Center)

/pdf/effect-of-droplet-morphology-on-growth-dynamics-and-heat-32v27rlodo.pdf

Effect of droplet morphology on growth dynamics and heat transfer during condensation on superhydrophobic nanostructured surfaces.

We experimentally investigated surface roughness-augmented wettability on critical heat flux (CHF) during pool boiling with horizontally oriented surfaces. Microstructured surfaces with a wide range of well-defined surface roughness were fabricated, and a maximum CHF of ∼208 W/cm2 was achieved with a surface roughness of ∼6. An analytical force-balance model was extended to explain the CHF enhancement. The excellent agreement found between the model and experimental data supports the idea that roughness-amplified capillary forces are responsible for the CHF enhancement on structured surfaces. The insights gained from this work suggest design guidelines for new surface technologies with high heat removal capability.

Structured surfaces for enhanced pool boiling heat transfer

Water condensation on surfaces is a ubiquitous phase-change process that plays a crucial role in nature and across a range of industrial applications, including energy production, desalination, and environmental control. Nanotechnology has created opportunities to manipulate this process through the precise control of surface structure and chemistry, thus enabling the biomimicry of natural surfaces, such as the leaves of certain plant species, to realize superhydrophobic condensation. However, this “bottom-up” wetting process is inadequately described using typical global thermodynamic analyses and remains poorly understood. In this work, we elucidate, through imaging experiments on surfaces with structure length scales ranging from 100 nm to 10 μm and wetting physics, how local energy barriers are essential to understand non-equilibrium condensed droplet morphologies and demonstrate that overcoming these barriers via nucleation-mediated droplet–droplet interactions leads to the emergence of wetting state...

/pdf/condensation-on-superhydrophobic-surfaces-the-role-of-local-1z2m11q9r5.pdf

Ryan Enright

Papers

Jumping-Droplet-Enhanced Condensation on Scalable Superhydrophobic Nanostructured Surfaces

Effect of droplet morphology on growth dynamics and heat transfer during condensation on superhydrophobic nanostructured surfaces.

Structured surfaces for enhanced pool boiling heat transfer

Condensation on superhydrophobic surfaces: the role of local energy barriers and structure length scale.

Jumping-Droplet-Enhanced Condensation on Scalable Superhydrophobic Nanostructured Surfaces