: The unpolarized absorption and circular dichroism spectra of the fundamental vibrational transitions of the chiral molecule, 4-methyl-2-oxetanone, are calculated ab initio. Harmonic force fields are obtained using Density Functional Theory (DFT), MP2, and SCF methodologies and a 5S4P2D/3S2P (TZ2P) basis set. DFT calculations use the Local Spin Density Approximation (LSDA), BLYP, and Becke3LYP (B3LYP) density functionals. Mid-IR spectra predicted using LSDA, BLYP, and B3LYP force fields are of significantly different quality, the B3LYP force field yielding spectra in clearly superior, and overall excellent, agreement with experiment. The MP2 force field yields spectra in slightly worse agreement with experiment than the B3LYP force field. The SCF force field yields spectra in poor agreement with experiment.The basis set dependence of B3LYP force fields is also explored: the 6-31G* and TZ2P basis sets give very similar results while the 3-21G basis set yields spectra in substantially worse agreements with experiment. jg

Ab initio calculation of vibrational absorption and circular dichroism spectra using density functional force fields

Lithium-ion batteries have had a profound impact on our daily life, but inherent limitations make it difficult for Li-ion chemistries to meet the growing demands for portable electronics, electric vehicles and grid-scale energy storage. Therefore, chemistries beyond Li-ion are currently being investigated and need to be made viable for commercial applications. The use of metallic Li is one of the most favoured choices for next-generation Li batteries, especially Li-S and Li-air systems. After falling into oblivion for several decades because of safety concerns, metallic Li is now ready for a revival, thanks to the development of investigative tools and nanotechnology-based solutions. In this Review, we first summarize the current understanding on Li anodes, then highlight the recent key progress in materials design and advanced characterization techniques, and finally discuss the opportunities and possible directions for future development of Li anodes in applications.

Reviving the lithium metal anode for high-energy batteries

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

Lithium (Li) metal is an ideal anode material for rechargeable batteries due to its extremely high theoretical specific capacity (3860 mA h g−1), low density (0.59 g cm−3) and the lowest negative electrochemical potential (−3.040 V vs. the standard hydrogen electrode). Unfortunately, uncontrollable dendritic Li growth and limited Coulombic efficiency during Li deposition/stripping inherent in these batteries have prevented their practical applications over the past 40 years. With the emergence of post-Li-ion batteries, safe and efficient operation of Li metal anodes has become an enabling technology which may determine the fate of several promising candidates for the next generation energy storage systems, including rechargeable Li–air batteries, Li–S batteries, and Li metal batteries which utilize intercalation compounds as cathodes. In this paper, various factors that affect the morphology and Coulombic efficiency of Li metal anodes have been analyzed. Technologies utilized to characterize the morphology of Li deposition and the results obtained by modelling of Li dendrite growth have also been reviewed. Finally, recent development and urgent need in this field are discussed.

Lithium metal anodes for rechargeable batteries

Poly(ethylene oxide) (PEO) based materials are widely considered as promising candidates of polymer hosts in solid-state electrolytes for high energy density secondary lithium batteries. They have several specific advantages such as high safety, easy fabrication, low cost, high energy density, good electrochemical stability, and excellent compatibility with lithium salts. However, the typical linear PEO does not meet the production requirement because of its insufficient ionic conductivity due to the high crystallinity of the ethylene oxide (EO) chains, which can restrain the ionic transition due to the stiff structure especially at low temperature. Scientists have explored different approaches to reduce the crystallinity and hence to improve the ionic conductivity of PEO-based electrolytes, including blending, modifying and making PEO derivatives. This review is focused on surveying the recent developments and issues concerning PEO-based electrolytes for lithium-ion batteries.

Poly(ethylene oxide)-based electrolytes for lithium-ion batteries

The present invention relates to a new method of synthesizing two-dimensional polyaniline (PANI) nanosheets using ice as a removable hard template. The method comprises polymerizing aniline on an ice surface. The synthesized PANI nanosheets show distinctly high current flows of 5.5 mA at 1 V and a high electrical conductivity of 35 S/cm, which mark a significant improvement over previous values on other PANIs reported over the past decades. These improved electrical properties of the PANI nanosheets are attributed to the long-range ordered edge-on π-stacking of the quinoid ring, ascribed to the ice surface-assisted vertical growth of PANI. The PANI nanosheet can be easily transferred onto various types of substrates via float-off from the ice surfaces. In addition, PANI can be patterned into any shape using predetermined masks, and this is expected to facilitate the eventual convenient and inexpensive application of conducting polymers in versatile electronic device forms.

High-conductivity two-dimensional polyaniline nanosheets and method for fabricating the same

The present invention relates to a highly conductive electrolyte comprising an ionic liquid and to a polymer electrolyte membrane using same, and more particularly, to a highly conductive polymer electrolyte membrane impregnated with a heterocyclic diazole-based ionic liquid and to a method for manufacturing same. The present invention relates to a polymer electrolyte thin film comprising an ionic liquid based on an imidazole compound represented by chemical formula (1), wherein R1 is an alkyl having a carbon number of 1 to 8 and R2 is hydrogen or an alkyl having a carbon number of 1 to 8.

Highly conductive polymer electrolyte membrane comprising ionic liquid

Superhydrophobic surfaces have been studied extensively for their valuable properties. We fabricated a superhydrophobic surface using a replica anodic aluminum oxide (AAO) template, and grew 3T3-Swiss albino cells on it and on an aluminum, polytetrafluoroethylene (PTFE) surface and a fabricated surface with a superhydrophobic property. As a result by comparison with an aluminum surface and PTFE surface, which exhibited fouling within 3 days, a superhydrophobic surface exhibited high resistance to fouling. It was very difficult for cells to remain and grow on the superhydropbobic surface. There appears to be a correlation between the nature of the superhydrophobic property and the adhesion of the cells. There appears to be a correlation between the nature of the nanoscale roughness in the creation of a superhydrophobic surface.

Cell adherence and growth on a fabricated superhydrophobic surface

본 발명은 고성능 리튬-폴리머 전지 및 그 제조 방법에 관한 것으로서, 보다 상세하게는 고분자로 치환된 실리콘 나노입자와 자기조립성 블록공중합체를 포함하는 고성능 리튬-폴리머 전지에 관한 것이다. 본 발명에 따른 리튬-폴리머 전지는, 표면에 고분자가 형성된 음극 활입자를 포함하는 음극; 양극; 및 블록공중합체를 포함하는 고분자 전해질;로 이루어진 고성능 리튬-폴리머 이차 전지이다. 본 발명에 따른 리튬-폴리머 전지는 충/방전 사이클에 안정한 고 용량의 리튬-폴리머 전지를 제공한다.

고분자로 치환된 실리콘 나노입자와 자기조립성 블록공중합체를 포함하는 고성능 리튬-폴리머 전지

The present invention pertains to a polymer electrolyte and a method for producing the polymer electrolyte, the polymer elctrolyte comprising an ethylene oxide monomer-containing polymer and a lithium salt, wherein the terminals of the polymer are substituted with one to four nitrogen compound functional groups or phosphorus compound functional groups, and the terminals of the polymer and the nitrogen compound functional groups or phosphorous compound functional groups are linked by one species selected from the group consisting of a C2-C20 alkylene linker, a C2-C20 ether linker, and a C2-C20 amine linker.

Polymer electrolyte and method for producing same

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