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Integration of multi-phase chemistries into a 3D photochemical transport model to improve model performances
No full textIn recent years, many studies have emphasized that the dangers of air pollutants such as O3 and particulate matter (PM) influencing premature mortality and adverse health effects. In response to these issues, governments have implemented emission control strategies based on the result of air quality models. However, such mitigating air pollutant policies proves to be highly ineffective due to uncertainties in model simulation. These findings suggest a critical need for further development focused on enhancing model performance and reliability. In this context, we developed updated Community Multiscale Air Quality (CMAQ) model that incorporates multiphase reactions and updated emissions associated with four representative processes: (i) HONO processes, (ii) halogen processes, (iii) sulfate processes, and (iv) HO₂ processes. In particular, these four processes were selected because of their close association with the formation of air pollutants. Based on the modeling framework, we evaluate the model performance against observations, then examined the impact of the four processes on atmospheric species. First, we incorporated newly HONO processes into our modeling system to simulate accurate key atmospheric species such as O3 and PM2.5. The HONO chemistry incorporated in this study were: (i) direct HONO emissions (such as soil, traffic and soil HONO emissions); (ii) gas-phase HONO reaction; (iii) heterogeneous reactions of NO2 on aerosol and ground surfaces; (iv) renoxifications. After establishing modeling framework, we explored the impact of HONO processes on oxidant capacity (OH, HO2, and O3), as well as particulate matter concentrations. As a result, the updated model showed improvements in the mixing ratios of both HONO and O3 simulated compared to observed mixing ratios with enhanced statistical metrics. Secondly, we investigated the influence of halogen radicals (Cl, Br, and I) on significant atmospheric species by incorporating halogen processes, including emissions of halogen compounds and 155 new gaseous-, 4 aqueous-, and 18 heterogeneous-halogen reactions, into the CMAQ model. We evaluate the updated model performance by utilizing the ClNO2 observations, and then examined the net Ox production rates (P(Ox)) in the presence of the halogen radicals. The results revealed that mixing ratios of ClNO2 simulated agreed well with observations, with the index of agreement (IOA) rising from 0.41 to 0.66. In addition, the P(Ox) increased in the land, while decreased over the ocean. Our findings highlight the critical role of halogen chemistry determining the levels of atmospheric species. Thirdly, in order to address underestimation in sulfate concentrations simulated, we developed a new parameterization of the SO2 uptake coefficient (γSO2) as a function of relative humidity, and NO2 and NH3 mixing ratios. We then evaluated the γSO2 used in this study, together with different parameterizations of γSO2 introduced in previous studies. Comparative analysis showed that our study has the best agreements with surface-observations. For example, sulfate concentrations simulated in our study increasing from 3.85 μg/m3 to 4.78 μg/m3, with the IOA increasing from 0.63 to 0.70. In addition, for extended 1-year simulations, our approach also significantly reproduced the sulfate concentrations during the spring and winter. It implied that the importance of accurate γSO2 for effective air quality management strategies. Finally, we attempted to provide a comprehensive insight into the HO2 processes in the atmosphere. From the findings in aircraft observations, we found that the mixing ratios of HO2 simulated may be strongly connected with NO distributions. In particular, for low-NO conditions (below 0.3 ppb), the mixing ratios of HO2 simulated overestimated by 6.0% due to missing removal pathways. In this context, we incorporated HO2 aerosol uptake, adopting an uptake coefficient of HO2 as 0.08, assuming no H2O2 production, which can lead to improved model performance. We also explored the impact of HO2 aerosol uptake on air pollutants depending on NO mixing ratios. As a result, this study emphasized complex interactions of HO₂ in atmospheric chemistry. In this study, we attempted to achieve three major objectives: (i) incorporate missing pathways into the CMAQ model using ‘state-of-the-art’ techniques; (ii) enhance the simulation accuracy for various substances; (iii) understand their interactions in the atmosphere. To establish the purpose, we investigated four representative atmospheric processes in terms of various perspectives. Based on the result, our findings are expected to provide a valuable opportunity to expand our knowledge on atmospheric chemistry and model development.DoctorABSTRACT i
CONTENTS iv
LIST OF FIGURE ix
LIST OF TABLES xvi
I. Introduction 1
1.1 Research Background 1
1.2 Organization of this study 4
1.3 References 5
II. Description of methodology 7
2.1 Modeling Framework 7
2.1.1 WRF simulation 7
2.1.2 CMAQ simulation 8
2.1.3 Emission 10
2.2 KORUS-AQ campaign 11
2.3 In-situ observations 12
2.4 Korean Flexible Chemistry (KFC) Editor 14
2.5 Statistical metrics 19
2.6 References 20
III. An investigation into atmospheric nitrous (HONO) processes in South Korea 22
3.1 Introduction 22
3.2 Methodology 25
3.2.1 WRF-CMAQ model configuration 25
3.2.2 Measurements 27
3.2.3 HONO sources 32
3.2.3.1 Gas Phase reactions (GAS) 32
3.2.3.2 Biomass burning emissions (BioB) 33
3.2.3.3 Traffic emissions (TRAF) 34
3.2.3.4 Soil emission (SOIL) 35
3.2.3.5 Heterogeneous reaction of NO2 on atmospheric aerosol surfaces (HET_A) 35
3.2.3.6 Heterogeneous reaction of NO2 on tree leaf and building surfaces (HET_L and HET_BD)
- 37
3.2.3.7 Photolysis reactions (RENOx) 37
3.3 Results and Discussions 39
3.3.1 Observed vs Simulated HONO mixing ratios 39
3.3.2 Relative contribution of HONO sources 44
3.3.3 Impact of HONO processes on atmospheric species 48
3.3.3.1 Impact on atmospheric species 48
3.3.3.2 Impact on net ozone production 52
3.4 Conclusions 54
3.5 References 56
IV. Incorporation of a multiphase halogen chemistry into the Community Multiscale Air Quality (CMAQ)
model 64
4.1 Introduction 64
4.2 Methodology 66
4.2.1 Observation data 66
4.2.2 WRF-CMAQ model description 66
4.2.3 Halogen emissions 68
4.2.3.1 Anthropogenic emissions 68
4.2.3.2 Natural emissions 71
4.2.4 Halogen chemical reactions 73
4.2.4.1 Chlorine reactions 73
4.2.4.2 Bromine reactions 78
4.2.4.3 Iodine reactions 81
4.2.5 Experimental design 84
4.3 Results and Discussions 85
4.3.1 Model performances 85
4.3.1.1 Observed vs Modeled ClNO2 mixing ratios 85
4.3.1.2 Contributions to mixing ratios of ClNO2 88
4.3.1.3 Uncertainties in Cl2 91
4.3.2 Influence of the halogen chemistry on O3 mixing ratios 92
4.3.2.1 Comparative analysis at three supersites 92
4.3.2.2 Impacts of halogen processes 94
4.3.2.3 Net Ox production 97
4.3.3 Impacts of halogen chemistry on atmospheric species 100
4.4 Summary and Conclusions 104
4.5 References 106
V. A new approach for parameterization of uptake coefficient of SO2 and its impact on sulfate
concentration 110
5.1 Introduction 110
5.2 Materials and Methods 112
5.2.1 Description of WRF-CMAQ simulation 112
5.2.2 In-situ measurements 113
5.2.3 Embedded sulfate formation pathways in the CMAQ model 114
5.2.4 Heterogeneous reaction of SO2 on aerosol 116
5.3 Results and Discussions 118
5.3.1 Evaluation of biases for sulfur species in the CMAQ model 118
5.3.2 Implementation of new parameterization of γSO2 119
5.3.3 Insights into seasonal variations of sulfate concentrations 123
5.3.4 Uncertainties in sulfate formation 125
5.4 Summary 130
5.5 References 131
VI. Comprehensive insights into HO2 processes and the impact of HO2 aerosol uptake on air quality
136
6.1 Introduction 136
6.2 Methodology 138
6.2.1 Overview of WRF-CMAQ model framework 138
6.2.2 KORUS-AQ campaign 140
6.2.3 Description of HO2 aerosol loss 140
6.3 Results and Discussions 142
viii
6.3.1 Investigation of determining factor for HO2 levels 142
6.3.2 Dependence of HO2 distribution on NO mixing ratios 147
6.3.2.1 Low-NO condition 147
6.3.2.2 High-NO condition 149
6.3.3 Influence of HO2 aerosol loss on atmospheric species 151
6.3.3.1 OH, HO2, and H2O2 151
6.3.3.2 O3 152
6.3.3.3 PM2.5 156
6.4 Summary 159
6.5 References 160
VII. Summary and future study 166
7.1 Summary 166
7.2 Future study 168
7.2.1 Integration of organic aerosol chemistry 168
7.2.2 Application for different periods 168
7.2.3 Reconciliation of emission inventory 168
CURRICULUM VITA 169
ACKNOWLEDGEMENT 17
Aerosol-induced surface cooling elevates relative humidity on the Indo-Gangetic Plain
No full textThe Indo-Gangetic Plain has experienced a substantial rise in relative humidity in recent decades, with implications for human health and well-being. Here we use atmospheric reanalysis and large-ensemble climate model simulations to assess changes since the 1960s. Relative humidity increased by 10.3 +/- 0.3 percent, mainly due to a 2.9 +/- 0.1 grams per kilogram rise in specific humidity and a slight decrease in air temperature (-0.2 +/- 0.1 degrees Celsius). Aerosol-induced surface cooling played a crucial role in enabling this moistening. Decomposition analysis reveals that specific humidity accounts for 95% of the increase, with cooling explaining the rest. Future projections show contrasting trends. High-emission scenarios peak and then decline after the 2040s, as greenhouse gas warming overtakes weakening aerosol effects. In contrast, low-emission scenarios maintain stable or slightly increasing humidity. These findings reveal how aerosols and greenhouse gases exert opposing influences on humidity and underscore the need for coordinated climate strategies in this vulnerable region.TRUEsciescopu
Surface-plasmon control of ultrafast energy-relaxation modes in photoexcited Au nanorods probed by time-resolved single-particle X-ray imaging
No full textUltrafast laser excitation can drive materials into exotic states beyond thermodynamic limits, offering alternative ways to control how matter stores and releases energy. Yet, whether light can actively steer energy-relaxation pathways during structural transitions remains unclear due to the lack of direct experimental evidence. Here we show, using single-pulse time-resolved X-ray imaging of gold nanorods, that photoinduced localized surface plasmons control ultrafast energy relaxation into distinct deformation modes, transverse or longitudinal deformation modes, each accompanied by characteristic plasmon-induced oscillatory distortions depending on the laser fluence. Numerical simulations further confirm that localized surface plasmons dictate ultrafast energy relaxation process from photoexcited hot electrons to anharmonic nanocrystal deformations. Our results provide direct evidence that surface plasmon-mediated interactions enable ultrafast, nanoscale control of materials’ energetics, opening a pathway for tailoring energy-transfer processes with femtosecond laser fields. This approach lays the foundation for customizing nonequilibrium phase dynamics at the nanoscale and provides a route to tailoring energy-transfer processes using femtosecond laser fields. © The Author(s) 2025.TRUEsciescopu
In vitro bioanalytical assessment of the occurrence and variation of nine bioactivities in a drinking water treatment plant in Korea
No full textOrganic micropollutants in drinking water can pose a public health risk. Chemical analysis alone cannot capture the full range of contaminants or assess their associated risks, promoting the growing use of bioanalytical tools as a complementary approach. This study assessed a drinking water treatment plant in the Nakdong River basin, Korea, using in vitro bioassays targeting nine endpoints. The highest estrogen receptor (ERα) activity was observed in the influent and significantly decreased throughout treatment. Bioactivities related to xenobiotic metabolism (PAH, PPARγ, and PXR) and oxidative stress response (Nrf2) initially increased during pre-oxidation but decreased in later treatment stages. An increase in p53 activity was also noted during treatment. Both season and treatment processes were found to affect the bioactivity variation for most endpoints, based on correlation analysis. The bioactivities observed were consistent with those reported for treated drinking waters in other countries. PAH, PPARγ, PXR, and Nrf2 activities in the final treated waters exceeded some effect-based trigger (EBT) values, indicating potential risks, although uncertainty remain regarding the EBT values for PPARγ and PXR. Additionally, the bioanalytical equivalent concentrations of volatile disinfection byproducts detected after pre- and post-chlorination were lower than the measured Nrf2 activities by factors of 7.5 and 5.5, respectively. This study highlights the importance of monitoring of bioactive chemicals to safeguard public health and ecosystems, underscoring the value of in vitro bioassays in water quality assessment. © 2025 Elsevier B.V.FALSEsciescopu
Amplification of Northern Hemisphere winter stationary waves in a warming world
No full textThis study leverages the Global/Regional Integrated Model system (GRIMs) version 4.0 climate model to examine the mechanisms behind the recent intensification of winter stationary waves over western North America. Prescribed sea surface temperature warming forces a strengthening of westerly winds, amplifying the ridge that characterizes the stationary waves in western North America. The streamfunction budget analysis reveals relative vorticity advection is mainly associated with this process. We further show that ocean warming is the primary driver of changes in westerly winds and stationary waves in the Northern Hemisphere. Sea ice losses exert a considerable effect through a different mechanism, complementing the dominant influence of ocean warming on these atmospheric changes. Our results thus reveal the crucial role tropical oceans play in modulating global warming's effect on the stationary waves in the Northern Hemisphere and add a more quantitative perspective to the previously reported influence of Arctic amplification.TRUEsciescopu
Mechanisms and Therapeutics in Neuropathic Corneal Pain: Development of Experimental Model and Novel Intervention
No full textAbstract
Neuropathic corneal pain (NCP) is a debilitating condition characterized by persistent pain stemming from corneal nerve damage or dysfunction, profoundly affecting millions of individuals worldwide. Despite its significant impact, effective management strategies remain limited, highlighting the need for innovative research and therapeutic approaches. To advance the understanding of NCP, we developed a novel rodent model that replicates human NCP conditions by uplifting the long ciliary nerve (LCN) with controlled force and pressure. This pulled nerve (PN) model was compared with normal control, sham control, and full-transection groups. Using Stevens' Power Law, we established a relationship between pain perception and chemical sensitivity, revealing heightened pain sensitivity and unique temporal patterns post-surgery. Histological analysis demonstrated LCN elongation, thickening, and corneal alterations, along with reduced satellite glial cells in the trigeminal ganglion and upregulated Krt16 gene expression, underscoring the model’s capability to elucidate the structural and functional mechanisms of NCP.
Additionally, photobiomodulation (PBM), a non-pharmacological therapeutic intervention, was evaluated for its efficacy in mitigating NCP symptoms across the different animal groups. Behavioral assessments, including von Frey and eye wiping tests, showed that PBM significantly reduced pain sensitivity and improved corneal nerve function, with temporal patterns indicating the importance of early intervention post-injury. For example, PBM-treated PN models demonstrated a marked reduction in pain sensitivity by day 56 compared to untreated counterparts, with similar improvements observed in full-transection models. These findings support PBM as a promising therapeutic approach that not only alleviates pain but also promotes nerve recovery, paving the way for future clinical applications in managing corneal neuropathy.
Together, this research underscores the importance of developing advanced animal models to explore the molecular and structural underpinnings of NCP while also highlighting the therapeutic potential of PBM as an effective, non-invasive intervention for chronic corneal pain.|신경병성 각막통증(NCP)은 각막 신경 손상 또는 기능 장애로 인해 발생하는 지속적인 통증을 특징으로 하는 쇠약해지는 질환으로, 전 세계 수백만 명의 개인에게 심각한 영향을 미칩니다. 상당한 영향에도 불구하고 효과적인 관리 전략은 여전히 제한적이므로 혁신적인 연구 및 치료 접근 방식의 필요성이 강조됩니다. NCP에 대한 이해를 높이기 위해 우리는 제어된 힘과 압력으로 긴 섬모 신경(LCN)을 들어 올려 인간 NCP 조건을 복제하는 새로운 설치류 모델을 개발했습니다. 이 당겨진 신경(PN) 모델을 정상 대조군, 가짜 대조군 및 전체 절개 그룹과 비교했습니다. 스티븐스의 거듭제곱 법칙을 사용하여 통증 인식과 화학적 민감도 사이의 관계를 확립하여 수술 후 통증 민감도가 높아지고 고유한 시간적 패턴이 나타나는 것을 확인했습니다. 조직학적 분석에서는 삼차신경절의 위성 교세포 감소 및 Krt16 유전자 발현의 상향 조절과 함께 LCN 신장, 비후 및 각막 변경이 입증되었으며, 이는 NCP의 구조적 및 기능적 메커니즘을 설명하는 모델의 능력을 강조합니다.
또한, 비약리학적 치료 중재인 광생체조절(PBM)이 다양한 동물 그룹에 걸쳐 NCP 증상을 완화하는 효능에 대해 평가되었습니다. von Frey 및 눈 닦기 테스트를 포함한 행동 평가에서는 PBM이 통증 민감도를 크게 감소시키고 각막 신경 기능을 향상시키는 것으로 나타났으며, 시간적 패턴은 부상 후 조기 개입의 중요성을 나타냅니다. 예를 들어, PBM 처리된 PN 모델은 치료되지 않은 모델에 비해 56일까지 통증 민감도가 현저히 감소한 것으로 나타났으며, 전체 절개 모델에서도 유사한 개선이 관찰되었습니다. 이러한 발견은 PBM이 통증을 완화할 뿐만 아니라 신경 회복을 촉진하여 각막 신경병증 관리에 향후 임상 적용을 위한 길을 닦는 유망한 치료 접근법임을 뒷받침합니다.
함께, 이 연구는 NCP의 분자 및 구조적 토대를 탐구하기 위해 고급 동물 모델을 개발하는 것의 중요성을 강조하는 동시에 만성 각막 통증에 대한 효과적이고 비침습적인 중재로서 PBM의 치료 잠재력을 강조합니다.DoctorAbstract i
Acknowledgements iv
List of Contents vi
List of Figures ix
List of Tables xiii
Foundation
1. Pain 1
2. Neuropathic pain 15
3. Methods Used to Evaluate Pain Behaviors in Rodents 32
4. Neuropathic corneal pain (NCP) 38
5. Photobiomodulation (PBM) 51
6. Significance of NCP research 56
7. Research goals & Specific aims 58
8. Specific Aim 1: Develop and Optimize Animal Models 59
9. Introduction 60
10. Materials and Methods 63
11. Results
11.1. Anatomy of LCN and Descriptions of NCP Model Production 69
11.2. NCP Decreased Mechanical and Increased Chemical Sensitivities Assessed by Behavioral
Responses to External Stimuli 71
11.3. Morphological changes of LCN after PN surgery 74
11.4. Histopathology revealed deformation of corneal layers in NCP models 76
11.5. Histopathology of Trigeminal Ganglion (TG) revealed Alteration of Neurons and SGCs 79
11.6. Gene Expression Alterations in the PN Model of NCP 81
11.7. Key Pathway Identification and Gene Expression Validation by qRT-PCR 84
11.8. Corneal Nerve Alterations and Krt16 Expression in Corneal Epithelium in PN Model of NCP
86
12. Discussion 89
13. Conclusion 94
14. Supplementary Material 96- 107
15. Specific Aim 2: Evaluate the Efficacy of current therapy of NCP 111
16. Introduction 112
17. Methods 115
18. Results 118
18.1. Experimental Design and Timeline for PBM Treatment in NCP Models 118
18.2. Beam Profile Analysis in PBM and Parameters of the PBM Laser Treatment 119
viii
18.3. Assessment of PBM through Von Frey Filament Test in Neuropathic Corneal Pain Models
121
18.4. Assessment of PBM through eye wiping Test in Neuropathic Corneal Pain Models 123
18.5. Photobiomodulation (PBM) Enhances Corneal Nerve Density and Morphological Integrity
126
19. Discussion 131
20. Conclusion 134
21. Supplementary Material 135
22. References 139
23. Curriculum vitae 15
Prediction of enthalpy of vaporization for particulate matter through molecular dynamics using OPLS force field
No full textChemical pollutant molecules dispersed in the atmosphere in the form of particulate matter are harmful to humans. Accurate data sets on the volatility of particulate matter components are required to address the ongoing issues of air pollution, as volatility determines the distribution of particulate components between gas and particle phases. Herein, we estimate the volatility for representative components of particulate matter by calculating the enthalpy of vaporization using molecular dynamics simulations. Compared with conventional static prediction methods such as Hansen solubility parameter and conductor-like screening model methods, the molecular dynamics method proves to effectively and accurately predict enthalpies of vaporization for a wide range of particulate matter components without additional parameter optimization. Using the molecular dynamics approach, we calculate enthalpies of vaporization for 71 representative organic species that could be primary particulate matter sources. The predicted enthalpy of vaporization values can be used as a fundamental data set for future air quality modeling and scientific understanding of the formation of particulate matter. Given the limitations in experimentally characterizing the volatility of various components in particulate matter, we envisage that our dynamical method based on the evaluation of intermolecular interactions can also be used to study the dynamics associated with the formation of particulate matter in addition to providing thermodynamic data.FALSEsciescopu
Mechanistic insights and cardiac targeting via tracheal delivery of a protein phosphatase 1 inhibitory peptide Taewon Kook College of Life Sciences and Medial Engineering Gwangju Institute of Science and Technology
No full textHeart failure (HF) remains a major cause of mortality worldwide. Despite advancements in medical treatments, current therapies primarily focus on symptom management rather than addressing the underlying molecular mechanisms of cardiac dysfunction, particularly impaired calcium handling. The sarcoplasmic reticulum Ca2+-ATPase (SERCA2a) plays a critical role in calcium regulation within cardiomyocytes, and its activity is tightly regulated by phospholamban (PLN), an endogenous inhibitor. Dephosphorylation of PLN at serine 16 (S16) by protein phosphatase 1 (PP1) exacerbates SERCA2a inhibition, contributing to calcium dysregulation and cardiac dysfunction in failing hearts. To counteract this, I utilized the therapeutic potential of a 9-mer peptide (RAE16TIEMPQ), referred to as SE, which is derived from the PLN protein sequence with a serine-to-glutamate substitution at S16. To enhance the delivery efficiency of SE to cardiac tissue, three strategies were explored: TANNylation, intratracheal (IT) injection, and optimization of the cell-penetrating peptide (CPP). TANNylation, achieved by conjugating SE with tannic acid (TA), was employed to enhance tissue-specific targeting and stability. IT injection, leveraging the lung-to-heart circulation, was investigated as a minimally invasive route that bypasses systemic dilution, improving cardiac delivery. Furthermore, the conventional TAT peptide was replaced with dNP2, a human-derived CPP known for superior translocation capabilities and reduced immunogenicity compared to TAT. These optimizations would not only enhance SE delivery efficiency but also prove its cardioprotective effects in vivo. Additionally, mechanistic investigations focused on the PP1c /PPP1R3A/PLN complex to elucidate how SE preserves PLN phosphorylation and mitigates cardiac dysfunction under myocardial infarction. Collectively, this research aims to establish the physiological consequence of peptide-mediated inhibition of PP1, providing a novel therapeutic approach for treating HF.DoctorAbstract ⅰ
Contents ii
List of figures v
List of tables vii
Abbreviations viii
Mechanistic insights and cardiac targeting via tracheal delivery of a protein phosphatase 1 inhibitory peptide
Ⅰ. Introduction 2
Ⅱ. Materials and methods 6
2-1. Design and synthesis of dNP2-SE 6
2-2. Preparation of TANNylated dNP2-SE 6
2-3. Absorbance of TANNylated peptide 6
2-4. Animals . 7
2-5. Western blot analysis 7
2-6. Injections 8
2-7. Myocardial infarction 8
2-8. Ischemic Reperfusion 8
2-9. Measurement of peptide in the lung and heart 9
2-10 Fluorescent slide scanning 9
2-11. Histological analysis 9
2-12. TUNEL assay 10
2-13. Hemodynamic analysis 10
2-14. Cell culture 10
2-15. Transfection 11
2-16. Plasmids 11
2-17. CUPID assay 11
2-18. Molecular Dynamics (MD) simulation 12
2-19. Immunoprecipitation 12
2-20. Statistical analysis 12
Ⅲ. Results 14
3-1. Optimization of TANNylation condition for SE peptide 14
3-2. Evaluation of TANNylated FITC-SE peptide delivery efficiency 14
3-3. Evaluation of mouse models for acute heart failure 15
3-4. Cardioprotective effects of intraperitoneally delivered TANNylated SE 16
3-5. Comparison of peptide delivery efficiency via different administration routes 16
3-6. dNP2 conjugation enhances cardiac delivery of SE peptide 16
3-7. Delivery of dNP2-SE to the heart via IT injection 17
3-8. Quantitative analysis of dNP2-SE delivered to the heart via IT injection 18
3-9. Delivery of dNP2-SE via IT injection exerts cardio-protective effects upon MI 18
3-10. Delivery of dNP2-SE via IT injection prevents molecular abnormalities upon MI 19
3-11. Analysis of PP1cα-PPP1R3A-PLN complex formation 20
3-12. 3D molecular modeling reveals SE peptide binding to the PP1cα 21
3-13. dNP2-SE disrupts PP1cα-PPP1R3A interactions without affecting PLN Binding 21
3-14. dNP2-SE modulates PP1cα-PPP1R3A interactions without directly binding to PLN 22
Ⅳ. Legends, Figures and Tables 24
Ⅴ. Discussion 73
Reference 75
Abstract in Korean 87
Acknowledgement 89
Curriculum Vitae 9
Transfer-matrix approach to the Blume-Capel model on the triangular lattice
No full textWe investigate the spin-1 Blume-Capel model on an infinite strip of the triangular lattice using the transfermatrix method combined with a sparse-matrix factorization technique. Through finite-size scaling analysis of numerically exact spectra for strip widths up to L = 19, we accurately locate the tricritical point improving upon recent Monte Carlo estimates. In the first-order regime, we observe exponential scaling of the spectral gap, reflecting the linear growth of interfacial tension as the temperature decreases below the tricritical point. Finally, we validate our tricritical point estimate through precise agreement with conformal field theory predictions for the tricritical Ising universality class. Our results underscore the continued utility of the transfer-matrix approach for studying phase transitions in complex lattice models.TRUEscopu
Polarity Modification of Graphitic Carbon Nitride for the Mitigation of the Shuttle Effect in Lithium-Sulfur Batteries
No full textLithium-sulfur (Li-S) batteries are one of the most promising next-generation energy-storage systems due to their high energy density (2600 Wh kg-1). Nevertheless, the shuttle effect caused by the dissolution of lithium polysulfide (LiPS) interrupts the commercial application of Li-S batteries. Graphitic carbon nitride (GCN), with an enriched density of pyridinic-N sites for LiPS adsorption, has been explored as an effective adsorption material to inhibit the migration of polysulfides. However, the inferior conductivity of GCN imposes limitations on sulfur utilization in Li-S batteries. Herein, the boron-doped, nitrogen-defect GCN (BCN4-x ) is designed as a slurry additive to synergistically enhance the adsorption strength of LiPS and the conductivity of GCN. Boron doping in GCN enhances positive polarization, improving the conductivity of GCN. Additionally, B-doping induces nitrogen defects and cyano groups, increasing the polarity of the GCN. Based on UV-Vis absorbance, BCN4-x exhibits a stronger affinity for LiPS compared to GCN. Moreover, compared to pristine GCN, BCN4-x achieved 20% higher capacity retention (71.33% after 100 cycles at 0.5 C) and 1.7 times greater rate performance (803.01 mAh g-1 at 1.0 C) in Li-S batteries due to a synergistic effect.FALSEsciescopu