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

https://www.cell.com/article/S2451929418305412/pdf

Recent Advances in Energy Chemistry between Solid-State Electrolyte and Safe Lithium-Metal Anodes

This comprehensive Review focuses on the key challenges and recent progress regarding sodium-metal anodes employed in sodium-metal batteries (SMBs) The metal anode is the essential component of emerging energy storage systems such as sodium sulfur and sodium selenium, which are discussed as example full-cell applications We begin with a description of the differences in the chemical and physical properties of Na metal versus the oft-studied Li metal, and a corresponding discussion regarding the number of ways in which Na does not follow Li-inherited paradigms in its electrochemical behavior We detail the major challenges for Na-metal systems that at this time limit the feasibility of SMBs The core Na anode problems are the following interrelated degradation mechanisms: An unstable solid electrolyte interphase with most organic electrolytes, "mossy" and "lath-like" metal dendrite growth for liquid systems, poor Coulombic efficiency, and gas evolution Even solid-state Na batteries are not immune, with metal dendrites being reported The solutions may be subdivided into the following interrelated taxonomy: Improved electrolytes and electrolyte additives tailored for Na-metal anodes, interfacial engineering between the metal and the liquid or solid electrolyte, electrode architectures that both reduce the current density during plating-stripping and serve as effective hosts that shield the Na metal from excessive reactions, and alloy design to tune the bulk properties of the metal per se For instance, stable plating-stripping of Na is extremely difficult with conventional carbonate solvents but has been reported with ethers and glymes Solid-state electrolytes (SSEs) such as beta-alumina solid electrolyte (BASE), sodium superionic conductor (NASICON), and sodium thiophosphate (75Na2S·25P2S5) present highly exciting opportunities for SMBs that avoid the dangers of flammable liquids Even SSEs are not immune to dendrites, however, which grow through the defects in the bulk pellet, but may be controlled through interfacial energy modification We conclude with a discussion of the key research areas that we feel are the most fruitful for further pursuit In our opinion, greatly improved understanding and control of the SEI structure is the key to cycling stability A holistic approach involving complementary post-mortem, in situ, and operando analyses to elucidate full battery cell level structure-performance relations is advocated

Sodium Metal Anodes: Emerging Solutions to Dendrite Growth

Lithium-ion batteries, which have revolutionized portable electronics over the past three decades, were eventually recognized with the 2019 Nobel Prize in chemistry. As the energy density of current lithium-ion batteries is approaching its limit, developing new battery technologies beyond lithium-ion chemistry is significant for next-generation high energy storage. Lithium-sulfur (Li-S) batteries, which rely on the reversible redox reactions between lithium and sulfur, appears to be a promising energy storage system to take over from the conventional lithium-ion batteries for next-generation energy storage owing to their overwhelming energy density compared to the existing lithium-ion batteries today. Over the past 60 years, especially the past decade, significant academic and commercial progress has been made on Li-S batteries. From the concept of the sulfur cathode first proposed in the 1960s to the current commercial Li-S batteries used in unmanned aircraft, the story of Li-S batteries is full of breakthroughs and back tracing steps. Herein, the development and advancement of Li-S batteries in terms of sulfur-based composite cathode design, separator modification, binder improvement, electrolyte optimization, and lithium metal protection is summarized. An outlook on the future directions and prospects for Li-S batteries is also offered.

Advances in Lithium–Sulfur Batteries: From Academic Research to Commercial Viability

Beyond lithium ion batteries: Higher energy density battery systems based on lithium metal anodes

Suppression of dendritic lithium growth in lithium metal-based batteries

High energy and safe electrochemical storage are critical components in multiple emerging fields of technologies. Rechargeable lithium-metal batteries are considered to be promising alternatives for current lithium-ion batteries, leading to as much as a 10-fold improvement in anode storage capacity (from 372 to 3860 mAh g-1). One of the major challenges for commercializing lithium-metal batteries is the reliability and safety issue, which is often associated with uneven lithium electrodeposition (lithium dendrites) during the charging stage of the battery cycling process. We report that stable lithium-metal batteries can be achieved by simply charging cells with square-wave pulse current. We investigated the effects of charging period and frequency as well as the mechanisms that govern this process at the molecular level. Molecular simulations were performed to study the diffusion and the solvation structure of lithium cations (Li+) in bulk electrolyte. The model predicts that loose association between cations and anions can enhance the transport of Li+ and eventually stabilize the lithium electrodeposition. We also performed galvanostatic measurements to evaluate the cycling behavior and cell lifetime under pulsed electric field and found that the cell lifetime can be more than doubled using certain pulse current waveforms. Both experimental and simulation results demonstrate that the effectiveness of pulse current charging on dendrite suppression can be optimized by choosing proper time- and frequency-dependent pulses. This work provides a molecular basis for understanding the mechanisms of pulse current charging to mitigating lithium dendrites and designing pulse current waveforms for stable lithium-metal batteries.

Understanding the molecular mechanism of pulse current charging for stable lithium-metal batteries

Lithium metal is considered as one of the most promising anode candidates for high-energy lithium-based batteries. However, batteries using lithium metal encounter many issues, such as lithium dendrite formation and huge volume fluctuation. These issues become significant when using ultra-thin lithium metal anodes in order to achieve a specific energy higher than 350 W h kg−1. Many current studies focus on materials designs of solid electrolyte interfaces and 3D lithium hosts, but there have been few accounts of anode design principles. In this work, the interaction energy between Li and the anode substrate, the diffusion barrier of Li ions near the anode substrate, and the morphology of the substrate are found to be critical factors to achieve uniform lithium deposition. Furthermore, the mechanisms of nucleation and growth of lithium are presented at the molecular level from both thermodynamic and kinetic perspectives. This understanding of the mechanism is expected to help choose and design current collectors and artificial SEIs for stable cycling performance in advanced metal-based battery systems.

Understanding the molecular mechanism of lithium deposition for practical high-energy lithium-metal batteries

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Suppression of dendritic lithium growth in lithium metal-based batteries

Understanding the molecular mechanism of pulse current charging for stable lithium-metal batteries

Understanding the molecular mechanism of lithium deposition for practical high-energy lithium-metal batteries