A5089907294- Ionic liquids properties and applications
- Spectroscopy and Quantum Chemical Studies
- Electrochemical Analysis and Applications
- Conducting polymers and applications
- Metal-Organic Frameworks: Synthesis and Applications
- Advanced Photocatalysis Techniques
- Photoreceptor and optogenetics research
- Material Dynamics and Properties
- Advanced Battery Materials and Technologies
- Analytical Chemistry and Sensors
- Fuel Cells and Related Materials
- Advanced Thermodynamics and Statistical Mechanics
- Covalent Organic Framework Applications
- Advancements in Battery Materials
- Photosynthetic Processes and Mechanisms
- Advanced Polymer Synthesis and Characterization
- Thermodynamic properties of mixtures
- Molecular Communication and Nanonetworks
- Catalytic Processes in Materials Science
- Electrocatalysts for Energy Conversion
- nanoparticles nucleation surface interactions
- Phase Equilibria and Thermodynamics
- Micro and Nano Robotics
- stochastic dynamics and bifurcation
- Thermal properties of materials
Seoul National University
2011-2025
Pohang University of Science and Technology
2020-2024
Yonsei University
2022-2023
California Institute of Technology
2018-2021
University of Wisconsin–Madison
2015-2020
Madison Group (United States)
2016
Solid-state polymer electrolytes and high-concentration liquid electrolytes, such as water-in-salt ionic liquids, are emerging materials to replace the flammable organic widely used in industrial lithium-ion batteries. Extensive efforts have been made understand ion transport mechanisms optimize properties. This perspective reviews current understanding of dynamics comparing similarities differences two types electrolytes. Combining recent experimental theoretical findings, we attempt...
We develop ab initio force fields for alkylimidazolium-based ionic liquids (ILs) that predict the density, heats of vaporization, diffusion, and conductivity are in semiquantitative agreement with experimental data. These predictions useful light scarcity sometimes inconsistency vaporization diffusion coefficients. illuminate physical trends liquid cohesive energy cation chain length anion. different than those based on vaporization. Molecular dynamics prediction room temperature such ILs is...
Molecular dynamics study of ionic liquids (ILs) is a challenging task. While accurate fully polarizable atomistic models exist, they are computationally too demanding for routine use. Most nonpolarizable predict diffusion constants that much lower than experiment. Scaled charge cost-effective and give good results single component ILs but in qualitative error the phase behavior mixtures, due to inaccurate prediction IL cohesive energy. In this work, we present an alternative approach...
Quantifying ion association and collective dynamical processes in organic electrolytes is essential for fundamental property interpretation optimization electrochemical applications. The extent of correlation depends on both the concentration dielectric strength solvent; ions may be largely uncorrelated sufficiently high-dielectric solvents at low concentration, but properties concentrated are dictated by correlated processes. In this work, we utilize molecular dynamics simulations to...
Abstract Nanostructures converting chemical energy to mechanical work by using benign metabolic fuels, have huge implications in biomedical science. Here, we introduce Au/Pt‐based Janus nanostructures, resembling “egg‐in‐nest” morphology ( Au/Pt‐EN s), showing enhanced motion as a result of dual enzyme‐relay‐like catalytic cascade physiological biomedia, and turn molecular‐laden transport living cells. We developed dynamic‐casting approach silica yolk‐shell nanoreactors: first, install large...
Significance Understanding electrostatic interactions across interfaces is of critical importance in energy storage devices and biological science. We study the adsorption salt ions on aqueous using molecular dynamics simulations, applying an efficient algorithm that enables us to systematically control effect surface, solvent, solute polarization. In absence applied potential difference, image-charge attraction predicted by continuum electrostatics shown be screened out solvating water...
Abstract A universal approach for enhancing water affinity in polymer photocatalysts by covalently attaching hydrophilic photocrosslinkers to chains is presented. series of bisdiazirine photocrosslinkers, each comprising photophores linked various aliphatic (CL‐R) or ethylene glycol‐based bridge (CL‐TEG), designed prevent crosslinked from degradation through a safe and efficient photocrosslinking reaction at wavelength 365 nm. When employing the CL‐TEG as photocrosslinker with (F8BT),...
Room-temperature ionic liquids (ILs) composed of organic anions bis(trifluoromethanesulfonyl)imide (TFSI), bis(fluorosulfonyl)imide (FSI), and trifluoromethanesulfonate (OTf) exhibit interesting physical properties are important for many electrochemical applications. TFSI FSI form "hydrophobic" ILs, immiscible with water but miscible solvents polymers; computer simulation studies, it is thus essential to develop force fields these that transferable among this wide variety chemical...
Achieving superionic conductivity from solid-state polymer electrolytes is an important task in the development of future energy storage and conversion technologies. Herein, a platform for innovative electrolyte technologies based on bifunctional polymer, poly(3-hydroxy-4-sulfonated styrene) (PS-3H4S), presented. By incorporating OH SO3 H functional groups at adjacent positions styrene repeating unit, "intra-monomer" hydrogen bonds are formed to effectively weaken electrostatic...
Abstract Liquid crystals (LCs) are widely used as promising stimuli‐responsive materials due to their unique combination of liquid and crystalline properties, providing the capability sense even molecular‐scale events amplify them into macroscopic optical outputs. However, encoding a high level selectivity specific intermolecular event remains key challenge, leading prior studies regarding chemically functionalized LC interfaces. Herein, we propose an integrative strategy significantly...
In protein engineering, researchers have extensively explored the incorporation of nonprotein entities into proteins to extend their functionalities various applications; however, achieving precise modifications is still challenging. This study demonstrates epitope- and moiety-selective conjugation nonengineered by integrating "slow-reactive hydrolysis-resistant" deoxyoxanosine (dOxa) a "target- epitope-selective" aptamer. The amine-reactive dOxa-containing aptamers are dominantly...
An explicit treatment of electronic polarization is critically important to accurate simulations highly charged or interfacial systems. Compared the iterative self-consistent field (SCF) scheme, extended Lagrangian approaches are computationally more efficient for that employ a polarizable force field. However, an appropriate thermostat must be chosen minimize heat flow and ensure equipartition kinetic energy among all unconstrained system degrees freedom. Here we investigate effects...
Significance We show the enhancement of ion transport properties for charged block copolymers comprising nonstoichiometric ionic liquids by stabilizing cubic Frank–Kasper A15 phases. The liquid cations predominantly present near micellar interfaces to increase stabilization energies structures if they have strong attractive electrostatic interactions with polymer chains. Unprecedented reentrant phase transitions between lamellar and occur through control interfaces, resulting in radical...
Significance Cytochrome c oxidase (CcO) reduces molecular oxygen to generate the proton motive force across membrane that drives ATP synthesis. Internal water molecules in and near a central cavity play important roles mediating transfers. Molecular simulations of CcO reveal reversible transitions between wet dry configurations this internal response charge state key cofactors residues. Quantitative analysis free energy change timescale transition suggests hydration-level is an essential...
Advanced polymer electrolytes for lithium-ion batteries were developed by introducing tailor-made end-functional groups. For poly(ethylene glycol) (PEG), the electrochemical stability was enhanced, and lithium transference number improved controlling how terminal nitrile moieties bound. Spectroscopic analyses molecular dynamics simulations revealed that −C≡N···Li+···(EO)n interactions formed partially open Li+ coordination shells. Moreover, EO −CN belonged to different chains, which...
The frequent occurrence of viral variants is a critical problem in developing antiviral prophylaxis and therapy; along with stronger recognition host cell receptors, the evade immune system-based vaccines neutralizing agents more easily. In this work, we focus on enhanced receptor binding demonstrate generation receptor-mimicking synthetic reagents, capable strongly interacting viruses their variants. hotspot interaction receptor-derived short peptides maximized by aptamer-like scaffolds,...
Abstract In guiding lipid droplets (LDs) to serve as storage vessels that insulate high-value lipophilic compounds in cells, we demonstrate chain flexibility of lipids determines their selective migration intracellular LDs. Focusing on commercially important medicinal with biogenetic similarity but structural dissimilarity, computationally and experimentally validate LD remodeling should be differentiated between overproduction structurally flexible squalene rigid zeaxanthin β-carotene....
Abstract Conjugated polymer (CP)/carbon nanotube (CNT) composites have been actively used for thermoelectrics more than a decade. Thermoelectric performance of CP/CNT is greatly improved compared with that the individual components; however, underlying origin improvement remains vague, without clear explanations at molecular scale. Moreover, nature heterogeneous system limits quantitative analysis and restricts physical understanding thermoelectric effect in composites. By combining...
The conformational properties of polymers in ionic liquids are fundamental interest but not well understood. Atomistic and coarse-grained molecular models predict qualitatively different results for the scaling chain size with weight, experiments on dilute solutions available. In this work, we develop a first-principles force field poly(ethylene oxide) (PEO) liquid 1-butyl 3-methylimidazolium tetrafluoroborate ([BMIM][BF4]) using symmetry adapted perturbation theory (SAPT). At temperatures...
Abstract Here a ligand exchange strategy for synthesizing sol–gel oxides is demonstrated to achieve multifunctionality including direct photolithography, high dielectric strength, and charge carrier mobility, which challenging obtain in such oxides. For this purpose, series of bidentate ligands with azide termini ethylene‐glycol bridges synthesized, these are universally applicable the synthesis variety semiconductor Optimized photolithography conditions yield high‐quality ZrO 2 film...
Herein, by choosing few-nm-thin two-dimensional (2D) nanocrystals of MOF-5 containing in-planner square lattices as a modular platform, crystal lattice-guided wet-chemical etching has been rationally accomplished. As result, two attractive pore patterns carrying Euclidean curvatures; precisely, plus(+)-shaped and fractal-patterned pores via ⟨100⟩ ⟨110⟩ directional etching, respectively, are regulated in contrast to habitually formed spherical-shaped random etches on MOF surface. In agreement...
Abstract Nanostructures converting chemical energy to mechanical work by using benign metabolic fuels, have huge implications in biomedical science. Here, we introduce Au/Pt‐based Janus nanostructures, resembling “egg‐in‐nest” morphology ( Au/Pt‐EN s), showing enhanced motion as a result of dual enzyme‐relay‐like catalytic cascade physiological biomedia, and turn molecular‐laden transport living cells. We developed dynamic‐casting approach silica yolk‐shell nanoreactors: first, install large...