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Modeling the effects of salt concentration on aqueous and organic electrolytes

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npj Computational Materials 2023年第1期9卷 546-552页

作者： Stephanie C.C.van der Lubbe Pieremanuele Canepa department of Materials Science and engineering National University of Singapore9 Engineering Drive 1117575 SingaporeSingapore department of chemical and biomolecular engineering National University of Singapore4 Engineering Drive 4117585 SingaporeSingapore department of Electrical and Computer engineering and Texas Center for Superconductivity University of HoustonHoustonTX 77204USA

Understanding the thermodynamic properties of electrolyte solutions is of vital importance for a myriad of physiological and technological *** mean activity coefficientγ±is associated with the deviation of an electrolyte solution from its ideal behavior and may be obtained by combining the Debye-Hückel(DH)and Born(B)***,the DH and B equations depend on the concentration and temperature-dependent static permittivity of the solutionεr(c,T)and the size of the solvated ions ri,whose experimental data is often not ***,we use a combination of molecular dynamics and density functional theory to predictεr(c,T)and ri,which enables us to apply the DH and B equations to any technologically relevant aqueous and nonaqueous electrolyte at any concentration and temperature of interest.

关键词： equations electrolyte apply

Cluster Materials as Traceable Antibacterial Agents

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Accounts of Materials Research 2021年第11期2卷 1104-1116页

作者： Kaiyuan Zheng Jianping Xie department of chemical and biomolecular engineering National University of SingaporeSingapore 117585Singapore

CONSPECTUS:The precise design of nanomaterials is essential for both basic and applied materials ***,it is difficult to precisely synthesize and manipulate nanomaterials with adjustable physicochemical properties and functions at the molecular and atomic *** example,the emerging precision nanomedicine requires not only the precise design of nanomaterials(or atomically precise nanochemistry)but also real-time observations of the theranostic *** nanoclusters(NCs)are molecule-like metal nanomaterials with well-defined molecular formulas,structures,and properties,which can meet the above *** NCs can be easily synthesized and manipulated,and they have strong luminescence properties,which can be used to monitor biomedical processes under working conditions and ***,unlike metal nanoparticles and other molecules,the core(i.e.,size(number of metal atoms in each NC)and composition)and surface of metal NCs can be individually adjusted at the atomic *** atomic-level tailoring of metal NCs has a significant impact on their physicochemical properties and further *** addition,the atomic-level control of metal NCs can also help us to understand the respective functions of metal NCs in biomedical applications at the molecular and atomic *** knowledge will facilitate the accurate screening and design of metal NCs,with the desired functions and required efficacy to realize precision nanomedicine.

关键词： process. precise desired

Advances of photothermal chemistry in photocatalysis,thermocatalysis,and synergetic photothermocatalysis for solar-to-fuel generation

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Nano Research 2022年第12期15卷 9985-10005页

作者： Minmin Gao Tianxi Zhang Ghim Wei Ho department of Electrical and Computer engineering National University of Singapore4 Engineering Drive 3Singapore117583Singapore department of chemical and biomolecular engineering National University of Singapore4 Engineering Drive 4Singapore117585Singapore Institute of Materials Research and engineering Agency for ScienceTechnology and Research(A*STAR)3 Research LinkSingapore117602Singapore

The urgency of reducing pollutants and greenhouse gas emissions while maintaining fuel supply for the development of society remains one of the greatest *** energy,a clean and sustainable energy resource,can be converted into fuels through solar-driven catalysis,and this provides an attractive solution for future energy *** current development of photothermal catalysis(PTC)based on the integration of solar thermal and photochemical contributions is becoming increasingly popular for full spectrum *** combination of the thermochemical and photochemical processes synergistically drives the catalytic reactions efficiently under relatively mild *** this review,the mechanisms of PTC are classified based on driving forces and the benefits of photothermal effects in different PTC reactions are ***,the techniques for differentiating and quantifying the various effects of PTC,including experimental designs,thermometry characterization techniques,and computational studies,are ***,the major determinant properties and architectural designs for efficient photothermal catalysts are ***,applications for fuel generation through water splitting and carbon dioxide reduction are ***,the current challenges and future directions of PTC are *** article aims to provide a comprehensive review of the current advances in PTC along with a guide for understanding the mechanisms and rational material designs to pursue solar fuel that would diversify and increase the sustainability of our energy supply.

关键词： photothermal chemistry photocatalysis thermocatalysis water splitting CO_(2)conversion solar fuel

A One-dimensional Metal-organic Framework of Eu(Ⅲ) from Triazine-based Flexible Polycarboxylate and Bidentate Nitrogen Donor Ligand

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Chinese Journal of Structural Chemistry 2015年第1期34卷 103-109页

作者：郭振刚刘毅 department of chemical and biomolecular engineering National University of Singapore State Key Laboratory of Silicon Materials Department of Materials Science and EngineeringZhejiang University

A new Eu（III） complex from 2,2＇-bipyridine（2,2＇-bipy） and 1,3,5-triazine-2-4,6-tri（L-alanine）（H3L）, {[Eu（L）（2,2＇-bipy）]（H2O）}n（1）, has been synthesized and characterized. The X-ray structure analysis reveals that 1 is an infinite one-dimensional chain-like coordination polymer consisting of dinuclear lanthanide building blocks. The 1D chains are further assembled into a 2D supramolecular architecture through π···π interaction among chains. Crystal data for 1： Eu C22H25N8O7, triclinic, space group P1, a = 11.3965（1）, b = 11.5112（6）, c = 12.0404（1）A, α = 61.970（11）, β = 86.698（15）, γ = 65.254（12）°, V = 1247.0（2） A3 and Z = 2. Solid-state photoluminescence property of 1 was investigated, which exhibited remarkable red luminescence emissions with high quantum yield up to 37%.

关键词： metal-organic frameworks crystal structure photoluminescence

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Aggregation-induced emission: challenges and opportunities

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national Science Review 2021年第6期8卷 15-17页

作者： Wenbo Wu Bin Liu Institute of Molecular Aggregation Science Tianjin University department of chemical and biomolecular engineering National University of Singapore Joint School of national university of singapore and Tianjin university International Campus of Tianjin University

Luminescent materials are everywhere in our daily life. However, most are not performing at their best performance because of the thorny aggregation-caused fluorescence quenching(ACQ) effect in molecular aggregates. Opposite to ACQ,aggregation-induced emission(AIE) describes the photophysical phenomenon in which non-luminescent molecules in solutions are induced to show bright emission upon aggregate formation, as a result of restriction of intramolecular motions(RIM) caused by intermolecular steric interaction(e.g. tetraphenylethene(TPE) in Fig. 1) [1].

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Boosting xenon adsorption with record capacity in microporous carbon molecular sieves

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Science China Chemistry 2023年第2期66卷 601-610页

作者： Fuqiang Chen Xinlei Huang Liu Yang Zhiguo Zhang Qiwei Yang Yiwei Yang Dan Zhao Qilong Ren Zongbi Bao Key Laboratory of Biomass chemical engineering of Ministry of Education College of Chemical and Biological EngineeringZhejiang UniversityHangzhou310027China Division of Electronic chemicals Institute of Zhejiang University-QuzhouQuzhou324000China department of chemical and biomolecular engineering National University of SingaporeSingapore117585Singapore

Xenon/krypton(Xe/Kr)separation is an important task in industry,yet it remains challenging to develop adsorbents with high Xe/Kr selectivity and adsorption capacity of Xe,especially at low partial ***,we report a series of microporous carbon molecular sieves(CMSs)for Xe/Kr *** materials have ideal bimodal pore size distributions that not only provide substantial space for the accommodation of gas molecules,but also allow selective diffusion of gas ***,the carbon frameworks decorated with polar oxygen-containing functional groups afford higher affinity for Xe than Kr,which is proven by density functional theory(DFT)calculations and charge density difference *** optimal CPVDC-700 exhibits a high selectivity of Xe/Kr and,more importantly,a record-high uptake of Xe(2.93 mmol g^(-1))at 0.2 bar and298 K,which is the highest among all the reported carbon *** experiments confirm the excellent performance of such CMSs for Xe/Kr separation,and the dynamic adsorption uptake of Xe and productivity of high-purity Kr are calculated to be 2.91 mmol g^(-1)and 208 m L g^(-1)(9.29 mmol g^(-1)),respectively,which also set up a new benchmark for Xe/Kr separation of carbon adsorbents.

关键词： adsorption separation xenon krypton carbon molecular sieve bimodal pore size distributions

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Nanoparticles as contrast agents for photoacoustic brain imaging

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Aggregate

Aggregate 2021年第1期2卷 4-19页

作者： Xingang Liu Yukun Duan Bin Liu department of chemical and biomolecular engineering National University of SingaporeSingapore Joint School of national university of singapore and Tianjin university International Campus of Tianjin UniversityFuzhouChina

Photoacoustic(PA)imaging has emerged as a promising technique for real-time detection and diagnosis of brain-related pathologies,due to its advantages in deep penetration of ultrasound imaging and high resolution of optical fluorescence *** herein provide an overview on the latest developments of nanoparticles as contrast agents specifically designed for PA imaging of brain tumor,and brain vascular and other brain-related *** design considerations of high-performance PA contrast agents for brain-related disease diagnosis are discussed,which include(1)strong absorption in NIR or NIR-Ⅱ window,(2)good biocompatibility,(3)high photothermal conversion efficiency,(4)precise nanostructure control,and(5)spe-cific targeting *** and perspectives of developing more robust and universal contrast agents for enhanced PA imaging are discussed at the end.

关键词： brain imaging contrastagent nanoparticle photoacousticimaging

Aggregation-induced emission in luminescent metal nanoclusters

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national Science Review 2021年第6期8卷 18-20页

作者： Zhennan Wu Qiaofeng Yao Shuang-quan Zang Jianping Xie department of chemical and biomolecular engineering National University of Singapore Green Catalysis Center and College of ChemistryZhengzhou University Joint School of national university of singapore and Tianjin university International Campus of Tianjin University

Few-to hundred-atom luminescent metal nanoclusters(NCs) protected by an organic monolayer have recently emerged as a novel class of chromophores, with facile preparation,ultrafine size, low toxicity, high renal clearance and excellent photostability[1]. Luminescent metal NCs hold great promise for broad applications in lighting, imaging, sensing and therapeutics [2]; however,

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Strategies for fitting accurate machine-learned inter-atomic potentials for solid electrolytes

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Materials Futures

Materials Futures 2023年第1期2卷 145-156页

作者： Juefan Wang Abhishek A Panchal Pieremanuele Canepa department of Materials Science and engineering National University of Singapore9 Engineering Drive 1117575Singapore department of chemical and biomolecular engineering National University of Singapore4 Engineering Drive 4117585Singapore

Ion transport in materials is routinely probed through several experimental techniques,which introduce variability in reported ionic diffusivities and *** computational prediction of ionic diffusivities and conductivities helps in identifying good ionic conductors,and suitable solid electrolytes(SEs),thus establishing firm structure-property ***-learned potentials are an attractive strategy to extend the capabilities of accurate ab initio molecular dynamics(AIMD)to longer simulations for larger systems,enabling the study of ion transport at lower ***,machine-learned potentials being in their infancy,critical assessments of their predicting capabilities are ***,we identified the main factors controlling the quality of a machine-learning potential based on the moment tensor potential formulation,when applied to the properties of ion transport in ionic conductors,such as *** results underline the importance of high-quality and diverse training sets required to fit moment tensor *** highlight the importance of considering intrinsic defects which may occur in *** demonstrate the limitations posed by short-timescale and high-temperature AIMD simulations to predict the room-temperature properties of materials.

关键词： solid electrolytes solid-state batteries lithium-ion batteries ionic conductors machine-learning potentials molecular dynamics density functional theory