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

“Unpaired Image-to-Image Translation using Cycle-Consistent Adversarial Networks”の学習報告

Since the discovery of mechanically exfoliated graphene in 2004, research on ultrathin two-dimensional (2D) nanomaterials has grown exponentially in the fields of condensed matter physics, material science, chemistry, and nanotechnology. Highlighting their compelling physical, chemical, electronic, and optical properties, as well as their various potential applications, in this Review, we summarize the state-of-art progress on the ultrathin 2D nanomaterials with a particular emphasis on their recent advances. First, we introduce the unique advances on ultrathin 2D nanomaterials, followed by the description of their composition and crystal structures. The assortments of their synthetic methods are then summarized, including insights on their advantages and limitations, alongside some recommendations on suitable characterization techniques. We also discuss in detail the utilization of these ultrathin 2D nanomaterials for wide ranges of potential applications among the electronics/optoelectronics, electrocat...

Recent Advances in Ultrathin Two-Dimensional Nanomaterials

BiFeO3 is perhaps the only material that is both magnetic and a strong ferroelectric at room temperature. As a result, it has had an impact on the field of multiferroics that is comparable to that of yttrium barium copper oxide (YBCO) on superconductors, with hundreds of publications devoted to it in the past few years. In this Review, we try to summarize both the basic physics and unresolved aspects of BiFeO3 (which are still being discovered with several new phase transitions reported in the past few months) and device applications, which center on spintronics and memory devices that can be addressed both electrically and magnetically.

Physics and Applications of Bismuth Ferrite

Halide Perovskites for Applications beyond Photovoltaics

Reduced graphene oxide‐based materials for electrochemical energy conversion reactions

In photoelectrochemical (PEC) water splitting, charge separation and collection by the electric field in the photoactive material are the most important factors for improved conversion efficiency. Hence, ferroelectric oxides, in which electrons are the majority carriers, are considered promising photoanode materials because their high built-in potential, provided by their spontaneous polarization, can significantly enhance the separation and drift of photogenerated carriers. In this regard, the PEC properties of BiFeO3 thin-film photoanodes with different crystallographic orientations and consequent ferroelectric domain structures are investigated. As the crystallographic orientation changes from (001)pc via (110)pc to (111)pc, the ferroelastic domains in epitaxial BiFeO3 thin films become mono-variant and the spontaneous polarization levels increase to 110 μC/cm2. Consequently, the photocurrent density at 0 V vs. Ag/AgCl increases approximately 5.3-fold and the onset potential decreases by 0.180 V in the downward polarization state. It is further demonstrated that ferroelectric switching in the (111)pc BiFeO3 thin-film photoanode leads to an approximate change of 8,000% in the photocurrent density and a 0.330 V shift in the onset potential. This study strongly suggests that domain-engineered ferroelectric materials can be used as effective charge separation and collection layers for efficient solar water-splitting photoanodes.

Domain-engineered BiFeO3 thin-film photoanodes for highly enhanced ferroelectric solar water splitting

Chemoresistive gas sensors based on two-dimensional (2D) materials including graphene-based materials have attracted significant research interest owing to their potential use in next-generation technologies including the Internet of Things (IoT). The functionalization of 2D materials is considered as a key strategy to achieve superior gas sensing properties such as high selectivity, high sensitivity, and reversible response and recovery, because it can modulate the chemical and electrical properties of 2D materials for more efficient gas sensing. Herein, we present a facile solution process and the room temperature gas sensing properties of chemically fluorinated graphene oxide (CFGO). The CFGO sensors exhibit improved sensitivity, selectivity, and reversibility upon exposure to NH3 with a significantly low theoretical detection limit of ∼6 ppb at room temperature in comparison to NO2 sensing properties. The effect of fluorine doping on the sensing mechanism is examined by first-principles calculations based on density functional theory. The calculations reveal that the fluorine dopant changes the charge distribution on the oxygen containing functional groups in graphene oxide, resulting in the preferred selective adsorption and desorption of NH3 molecules. We believe that the remarkable NH3 sensing properties of CFGO and investigation by first-principles calculations would enlarge the possibility of functionalized 2D materials for practical gas sensing applications such as the IoT.

Chemically fluorinated graphene oxide for room temperature ammonia detection at ppb levels

MoS2 nanosheets obtained through a simple sonication exfoliation method are employed as a hole-extraction layer (HEL) to improve the efficiency and air stability of organic photovoltaic cells (OPVs). The reduction in the wavenumber difference, appearance of a UV-vis peak, and atomic force microscopy images indicate that MoS2 nanosheets are formed through the sonication method. The OPVs with MoS2 layers show a degraded performance with a power conversion efficiency (PCE) of 1.08%, which is lower than that of OPVs without HEL (1.84%). After performing the UV/ozone (UVO) treatment of the MoS2 surface for 15 min, the PCE value increases to 2.44%. Synchrotron radiation photoelectron spectroscopy data show that the work function of MoS2 increases from 4.6 to 4.9 eV upon UVO treatment, suggesting that the increase in the PCE value is caused by the bandgap alignment. Upon inserting poly(3,4-ethylenedioxythiophene):poly(styrene sulfonate) (PEDOT:PSS) between MoS2 and the active layer, the PCE value of the OPV increases to 2.81%, which is comparable with that of the device employing only PEDOT:PSS. Furthermore, the stability of the OPVs is improved significantly when MoS2/PEDOT:PSS layers are used as the HEL. Therefore, it is considered that the use of UVO-treated MoS2 may improve the stability of OPV cells without degrading the device performance.

Ho Won Jang

Papers

Halide Perovskites for Applications beyond Photovoltaics

Reduced graphene oxide‐based materials for electrochemical energy conversion reactions

Domain-engineered BiFeO3 thin-film photoanodes for highly enhanced ferroelectric solar water splitting

Chemically fluorinated graphene oxide for room temperature ammonia detection at ppb levels

The use of UV/ozone-treated MoS2 nanosheets for extended air stability in organic photovoltaic cells