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 production and storage technologies have attracted a great deal of attention for day-to-day applications. In recent decades, advances in lithium-ion battery (LIB) technology have improved living conditions around the globe. LIBs are used in most mobile electronic devices as well as in zero-emission electronic vehicles. However, there are increasing concerns regarding load leveling of renewable energy sources and the smart grid as well as the sustainability of lithium sources due to their limited availability and consequent expected price increase. Therefore, whether LIBs alone can satisfy the rising demand for small- and/or mid-to-large-format energy storage applications remains unclear. To mitigate these issues, recent research has focused on alternative energy storage systems. Sodium-ion batteries (SIBs) are considered as the best candidate power sources because sodium is widely available and exhibits similar chemistry to that of LIBs; therefore, SIBs are promising next-generation alternatives. Recently, sodiated layer transition metal oxides, phosphates and organic compounds have been introduced as cathode materials for SIBs. Simultaneously, recent developments have been facilitated by the use of select carbonaceous materials, transition metal oxides (or sulfides), and intermetallic and organic compounds as anodes for SIBs. Apart from electrode materials, suitable electrolytes, additives, and binders are equally important for the development of practical SIBs. Despite developments in electrode materials and other components, there remain several challenges, including cell design and electrode balancing, in the application of sodium ion cells. In this article, we summarize and discuss current research on materials and propose future directions for SIBs. This will provide important insights into scientific and practical issues in the development of SIBs.

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Sodium-ion batteries: present and future

This paper presents a summary of the FactSage thermochemical software and databases. FactSage was introduced in 2001 and is the fusion of the FACT-Win/F∗A∗C∗T and ChemSage/SOLGASMIX thermochemical packages that were founded over 25 years ago. The FactSage package runs on a PC operating under Microsoft Windows® and consists of a series of information, database, calculation and manipulation modules that enable one to access and manipulate pure substances and solution databases. With the various modules one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists, etc. In this article emphasis is placed on the calculation and manipulation of phase diagrams. However the reputation of FactSage has been established mainly in the field of complex chemical equilibria and process simulation where the software has unique capabilities. Some of these capabilities are also shown in this paper.

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FactSage thermochemical software and databases

FactSage® was introduced in 2001 as the fusion of the F*A*C*T/FACT-Win and ChemSage thermochemical packages. The FactSage package runs on a PC operating under Microsoft Windows® and consists of a series of information, database, calculation and manipulation modules that enable one to access and manipulate pure substances and solution databases. With the various modules one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists, etc. This paper presents a summary of the recent developments in the FactSage thermochemical software and databases. In the article, emphasis is placed on the new databases and the calculation and manipulation of phase diagrams and complex phase equilibria.

FactSage thermochemical software and databases - recent developments

The FactSage computer package consists of a series of information, calculation and manipulation modules that enable one to access and manipulate compound and solution databases. With the various modules running under Microsoft Windows® one can perform a wide variety of thermochemical calculations and generate tables, graphs and figures of interest to chemical and physical metallurgists, chemical engineers, corrosion engineers, inorganic chemists, geochemists, ceramists, electrochemists, environmentalists, etc. This paper presents a summary of the developments in the FactSage thermochemical software and databases during the last six years. Particular emphasis is placed on the new databases and developments in calculating and manipulating phase diagrams.

FactSage thermochemical software and databases, 2010–2016

The Cs-Se (cesium-selenium) system

Silicate systems are of fundamental importance for many metallurgical processes, for the glass industry and also for many aspects of geology. In addition to the phase relations, there are many properties of the liquid phase such as molar volume, surface tension, absorption coefficient, thermal conductivity and viscosity that are important for understanding, simulating and modeling processes involving silicate liquids. Over the past several years, through critical evaluation of all available thermodynamic and phase equilibrium data, we have developed a quantitative thermodynamic description of multicomponent silicate melts using the Modified Quasichemical Model for short‐range ordering. We find that the local structure of the liquid, in terms of the bridging behavior of oxygen, calculated using our thermodynamic description allows us to link the viscosity and the thermodynamics of the silicate liquid. We can thus simultaneously calculate phase relations, thermodynamics and viscosity of the liquid over a wide composition and temperature range. In the present work we outline the viscosity model using selected binary and ternary systems as examples. The model has successfully been applied to melts in the multicomponent Na2O‐K2O‐MgO‐CaO‐MnO‐FeO‐ZnO‐PbO‐Al2O3‐SiO2 system and more elements are currently being added to the database.

Modeling the Viscosity of Aluminosilicate Melts

An extensive review of reported vapour-liquid equilibrium, solid-liquid equilibrium, excess enthalpy, excess heat capacity and other phase equilibrium and thermodynamic data for the system benzene-cyclohexane is presented. Selected phase equilibrium and thermodynamic data have been simultaneously optimized and fitted to a single polynomial series expression in composition and temperature for the excess Gibbs energy of the liquid. This expression has been used to evaluate all the diverse types of data known for this system. This single expression gives a self-consistent description of all known data in the very wide temperature interval 232–500 K.



On a fait l'examen detaille des donnees experimentales des equilibres liquide-vapeur et solide-liquide, de l'enthalpie d'exces, de la capacite calorifique d'exces, ainsi que d'autres donnees thermodynamiques et d'autres equilibres de phases du systeme benzene-cyclohexane. Pour decrire analytiquement l'enthalpie libre de Gibbs d'exces du liquide, certaines donnees (equilibre de phases et thermochimiques simultanement) ont ete optimisees et Iissees. La simple expression obtenue est d'une serie polynomiale de la composition. Cette simple expression a ete utilisee pour evaluer toutes les donnees connues de ce systeme, et elle les decrits d'une maniere coherente, dans la gamme de temperature 232–500 K.

Arthur D. Pelton

Papers

The Cs-Se (cesium-selenium) system

Modeling the Viscosity of Aluminosilicate Melts

Coupled optimization and evaluation of phase equilibria and thermodynamic properties of the benzene‐cyclohexane system

The Li-P (lithium-phosphorus) system

The K-Te (Potassium-Tellurium) system