There is, I think, something ethereal about i —the square root of minus one. I remember first hearing about it at school. It seemed an odd beast at that time—an intruder hovering on the edge of reality.

Usually familiarity dulls this sense of the bizarre, but in the case of i it was the reverse: over the years the sense of its surreal nature intensified. It seemed that it was impossible to write mathematics that described the real world in …

I and i

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

다중혈관 관상동맥 환자에서 y-문합을 이용하여 양쪽 내흉동맥만을 사용한 우회술의 조기 성적

The family of 2D transition metal carbides, carbonitrides and nitrides (collectively referred to as MXenes) has expanded rapidly since the discovery of Ti3C2 in 2011. The materials reported so far always have surface terminations, such as hydroxyl, oxygen or fluorine, which impart hydrophilicity to their surfaces. About 20 different MXenes have been synthesized, and the structures and properties of dozens more have been theoretically predicted. The availability of solid solutions, the control of surface terminations and a recent discovery of multi-transition-metal layered MXenes offer the potential for synthesis of many new structures. The versatile chemistry of MXenes allows the tuning of properties for applications including energy storage, electromagnetic interference shielding, reinforcement for composites, water purification, gas- and biosensors, lubrication, and photo-, electro- and chemical catalysis. Attractive electronic, optical, plasmonic and thermoelectric properties have also been shown. In this Review, we present the synthesis, structure and properties of MXenes, as well as their energy storage and related applications, and an outlook for future research. More than twenty 2D carbides, nitrides and carbonitrides of transition metals (MXenes) have been synthesized and studied, and dozens more predicted to exist. Highly electrically conductive MXenes show promise in electrical energy storage, electromagnetic interference shielding, electrocatalysis, plasmonics and other applications.

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2D metal carbides and nitrides (MXenes) for energy storage

Graphene’s success has shown that it is possible to create stable, single and few-atom-thick layers of van der Waals materials, and also that these materials can exhibit fascinating and technologically useful properties. Here we review the state-of-the-art of 2D materials beyond graphene. Initially, we will outline the different chemical classes of 2D materials and discuss the various strategies to prepare single-layer, few-layer, and multilayer assembly materials in solution, on substrates, and on the wafer scale. Additionally, we present an experimental guide for identifying and characterizing single-layer-thick materials, as well as outlining emerging techniques that yield both local and global information. We describe the differences that occur in the electronic structure between the bulk and the single layer and discuss various methods of tuning their electronic properties by manipulating the surface. Finally, we highlight the properties and advantages of single-, few-, and many-layer 2D materials in...

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Progress, Challenges, and Opportunities in Two-Dimensional Materials Beyond Graphene

Currently, however, there are relatively few such atomically layered solids. [ 2–5 ] Here, we report on 2D nanosheets, composed of a few Ti 3 C 2 layers and conical scrolls, produced by the room temperature exfoliation of Ti 3 AlC 2 in hydrofl uoric acid. The large elastic moduli predicted by ab initio simulation, and the possibility of varying their surface chemistries (herein they are terminated by hydroxyl and/or fl uorine groups) render these nanosheets attractive as polymer composite fi llers. Theory also predicts that their bandgap can be tuned by varying their surface terminations. The good conductivity and ductility of the treated powders suggest uses in Li-ion batteries, pseudocapacitors, and other electronic applications. Since Ti 3 AlC 2 is a member of a 60 + group of layered ternary carbides and nitrides known as the MAX phases, this discovery opens a door to the synthesis of a large number of other 2D crystals. Arguably the most studied freestanding 2D material is graphene, which was produced by mechanical exfoliation into single-layers in 2004. [ 1 ] Some other layered materials, such as hexagonal BN, [ 2 ] transition metal oxides, and hydroxides, [ 4 ] as well as clays, [ 3 ] have also been exfoliated into 2D sheets. Interestingly, exfoliated MoS 2 single layers were reported as early as in 1986. [ 5 ] Graphene is fi nding its way to applications ranging from supercapacitor electrodes [ 6 ] to reinforcement in composites. [ 7 ] Although graphene has attracted more attention than all other 2D materials combined, its simple chemistry and the weak van der Waals bonding between layers in multilayer structures limit its use. Complex, layered structures that contain more than one element may offer new properties because they

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Two‐Dimensional Nanocrystals Produced by Exfoliation of Ti 3 AlC 2

Recently a new, large family of two-dimensional (2D) early transition metal carbides and carbonitrides, called MXenes, was discovered. MXenes are produced by selective etching of the A element from the MAX phases, which are metallically conductive, layered solids connected by strong metallic, ionic, and covalent bonds, such as Ti2AlC, Ti3AlC2, and Ta4AlC3. MXenes ­combine the metallic conductivity of transition metal carbides with the hydrophilic nature of their hydroxyl or oxygen terminated surfaces. In essence, they behave as “conductive clays”. This article reviews progress—both ­experimental and theoretical—on their synthesis, structure, properties, intercalation, delamination, and potential applications. MXenes are expected to be good candidates for a host of applications. They have already shown promising performance in electrochemical energy storage systems. A detailed outlook for future research on MXenes is also presented.

25th Anniversary Article: MXenes: A New Family of Two‐Dimensional Materials

Herein we report on the synthesis of two-dimensional transition metal carbides and carbonitrides by immersing select MAX phase powders in hydrofluoric acid, HF. The MAX phases represent a large (>60 members) family of ternary, layered, machinable transition metal carbides, nitrides, and carbonitrides. Herein we present evidence for the exfoliation of the following MAX phases: Ti2AlC, Ta4AlC3, (Ti0.5,Nb0.5)2AlC, (V0.5,Cr0.5)3AlC2, and Ti3AlCN by the simple immersion of their powders, at room temperature, in HF of varying concentrations for times varying between 10 and 72 h followed by sonication. The removal of the “A” group layer from the MAX phases results in 2-D layers that we are labeling MXenes to denote the loss of the A element and emphasize their structural similarities with graphene. The sheet resistances of the MXenes were found to be comparable to multilayer graphene. Contact angle measurements with water on pressed MXene surfaces showed hydrophilic behavior.

Two-dimensional transition metal carbides.

The intercalation of ions into layered compounds has long been exploited in energy storage devices such as batteries and electrochemical capacitors However, few host materials are known for ions much larger than lithium We demonstrate the spontaneous intercalation of cations from aqueous salt solutions between two-dimensional (2D) Ti3C2 MXene layers MXenes combine 2D conductive carbide layers with a hydrophilic, primarily hydroxyl-terminated surface A variety of cations, including Na+, K+, NH4+, Mg2+, and Al3+, can also be intercalated electrochemically, offering capacitance in excess of 300 farads per cubic centimeter (much higher than that of porous carbons) This study provides a basis for exploring a large family of 2D carbides and carbonitrides in electrochemical energy storage applications using single- and multivalent ions

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Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide

Intercalation and delamination of two-dimensional solids in many cases is a requisite step for exploiting their unique properties. Herein we report on the intercalation of two-dimensional Ti3C2, Ti3CN and TiNbC-so called MXenes. Intercalation of hydrazine, and its co-intercalation with N,N-dimethylformamide, resulted in increases of the c-lattice parameters of surface functionalized f-Ti3C2, from 19.5 to 25.48 and 26.8 A, respectively. Urea is also intercalated into f-Ti3C2. Molecular dynamics simulations suggest that a hydrazine monolayer intercalates between f-Ti3C2 layers. Hydrazine is also intercalated into f-Ti3CN and f-TiNbC. When dimethyl sulphoxide is intercalated into f-Ti3C2, followed by sonication in water, the f-Ti3C2 is delaminated forming a stable colloidal solution that is in turn filtered to produce MXene 'paper'. The latter shows excellent Li-ion capacity at extremely high charging rates.

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Michael Naguib

Papers

Two‐Dimensional Nanocrystals Produced by Exfoliation of Ti 3 AlC 2

25th Anniversary Article: MXenes: A New Family of Two‐Dimensional Materials

Two-dimensional transition metal carbides.

Cation Intercalation and High Volumetric Capacitance of Two-Dimensional Titanium Carbide

Intercalation and delamination of layered carbides and carbonitrides