• Bulletin of the Korean Chemical Society
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• v.22 no.8
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• pp.847-849
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• 2001

The OSS2(Ojame-Shavitt-Singer 2)[L. Ojame et al., J. Chem. Phys. 109, 5547 (1998)] model as a dissociable water model is examined in order to study the dynamics of H+ in water. MD simulations for 216 water system, 215 water + H+ ion system, and 215 water + OH- ion system using the OSS2 model at 298.15 K with the use of Ewald summation are carried out. The calculated O-H radial distribution functions for these systems are essentially the same and are in very good agreement with that obtained by Ojame.

• Bulletin of the Korean Chemical Society
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• v.35 no.2
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• pp.644-646
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• 2014

• Nuclear Engineering and Technology
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• v.38 no.3
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• pp.201-210
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• 2006

This article presents a brief overview of an important area of neutron scattering: the general principles and techniques of elastic, quasielastic and inelastic scattering from a system composed predominately of incoherent scatterers. The methodology is then applied to the study of water, specifically when it is confined in nanometer-scale environments. The confined water exhibits uniquely anomalous properties in the supercooled state. It also nourishes biological functions, and supports essential chemical reactions in living systems. We focus on recent investigations of water encapsulated in nanoporous silica and carbon nanotubes, hydrated water in proteins and water or hydroxyl species incorporated in nanostructured minerals. Through these scientific examples, we demonstrate the advantages derived from the high sensitivity of incoherent neutron spectroscopy to hydrogen atom motions and hydrogen-bond dynamics, aided by rigorous data interpretation method using molecular dynamics simulations or theoretical modelling. This enables us to probe the inter-/intramolecular vibrations and relaxation/diffusion processes of water molecules in a complex environment.

• Bulletin of the Korean Chemical Society
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• v.33 no.3
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• pp.885-892
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• 2012

Energy transfer dynamics of excited vibrational energy of OH stretching bonds in liquid water is theoretically studied. With time-dependent vibrational Hamiltonian obtained from a mixed quantum/classical calculation, we construct a master equation describing the energy transfer dynamics. Survival probability predicted by the master equation is compared with numerically exact one and we found that incoherent picture of energy transfer is reasonably valid for long-time population dynamics. Within the incoherent picture, we assess the validity of independent pair approximation (IPA) often introduced in the theoretical models utilized in the analysis of experimental data. Our results support that the IPA is almost perfectly valid as applied for the vibrational energy transfer in liquid water. However, proper incorporation of radial and orientational correlations between two OH bonds is found to be critical for a theory to be quantitatively valid. Consequently, it is suggested that the Forster model should be generalized by including the effects of the pair correlations in order to be applied for vibrational energy transfer in liquid water.

• Journal of Environmental Science International
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• v.27 no.10
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• pp.901-906
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• 2018

Water and oxygen are two of the most essential molecules for many species on earth. Their unique properties have been studied in many areas of science. In this study, the interaction of water and oxygen molecules was observed at the nano-scale. Using molecular dynamics, a water droplet with 30,968 water molecules was simulated. Then, 501 oxygen molecules were introduced into the domain. A few oxygen molecules were attracted to the surface of the water droplet due to van der Waals forces, and some oxygen molecules actually entered the water droplet. These interactions were visualized and quantified at four temperatures ranging from 280 to 370 K. It was found that at high temperatures, there was a higher possibility of the oxygen molecules penetrating the water droplet than that at lower temperatures. However, at lower temperatures, oxygen molecules were more likely to be found interacting at the surface of the water droplet than at high temperatures.

• Journal of The Korean Society of Agricultural Engineers
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• v.63 no.4
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• pp.65-86
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• 2021

This study aims at testing a hypothesis that the resilience of agricultural water systems is characterized by trade-offs and synergies of effects from climate and socioeconomic change. To achieve this, an Agricultural Water System Climate Resilience Assessment (ACRA) framework is established to evaluate comprehensive resilience of an agricultural water system to the combined impacts of the climate and socioeconomic changes with a case study in South Korea. Understanding dynamic behaviors of the agricultural water systems under climate and socioeconomic drivers is not straightforward because the system structure includes complex interactions with multiple feedbacks across components in water and agriculture sectors and climate and socioeconomic factors, which has not been well addressed in the existing decision support models. No consideration of the complex interactions with feedbacks in a decision making process may lead to counterintuitive and untoward evaluation of the coupled impacts of the climate and socioeconomic changes on the system performance. In this regard, the ACRA framework employs a System Dynamics (SD) approach that has been widely used to understand dynamics of the complex systems with the feedback interactions. In the ACRA framework applied to the case study in South Korea, the SD model works along with HOMWRS simulation. The ACRA framework will help to explore resilience-based strategies with infrastructure investment and management options for agricultural water systems.

• Journal of the Korean Magnetic Resonance Society
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• v.6 no.1
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• pp.1-11
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• 2002

Physical properties of PVB [Poly(vinyl butyral)] polymer are strongly correlated with water contents in the polymer. Thus dynamics of PVB containing 10~50(w/w) ％ of water were studied by $^{13}$ C CP/MAS/DD over the temperature range 293K -348K. From the Peak area, line width, chemical shift, and relaxation times ( $T_{1}$ $T_{1p}$) measured at 9.4 T, it was deduced that water facilitates molecular dynamics of the PVB molecules overall including conformational exchange of the racemic and meso butyaldehyde rings in the PVB. However, the influence of water was not linear to the amount of water in the PVB samples. It is suggested that water up to 30 w/w ％ of the sample is closely bound to the PVB polymer and water relatively free from the PVB polymer starts to appear when water is added more than 30 w/w ％.％.

• Journal of Korean Society of Water and Wastewater
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• v.21 no.1
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• pp.75-82
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• 2007

When one forecasts urban water demand in a long-term, multivariate model can give more benefits than per capita requirement model. However, the former has shortcomings in that statistically high explanatory power cannot be obtained well, and change in customer behavior cannot be considered. If the past water consumption effects the future water demand, dynamic model may describe real water consumption data better than static model, i.e. the existing multivariate model. On these grounds, this study built dynamic model using system dynamics. From a case study in Seoul and Busan city, dynamic model was expected to forecast water demand more descriptively and reliably.

• Proceedings of the Korea Water Resources Association Conference
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• 2015.05a
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• pp.220-220
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• 2015

Water, energy, and food security already became a risk that threatens people around the world. Increasing of resources demand, rapid urbanization, decreasing of natural resources and climate change are four major problems inducing resources' scarcity. Indeed, water, energy, and food are interconnected each other thus cannot be analyzed separately. That is, for simple example, energy needs water as source for hydropower plant, water needs energy for distribution, and food needs water and energy for production, which is defined as W-E-F nexus. Due to their complicated linkage, it needs a computer model to simulate and analyze the nexus. Development of a computer simulation model using system dynamics approach makes this linkage possible to be visualized and quantified. System dynamics can be defined as an approach to learn the feedback connections of all elements in a complex system, which mean, every element's interaction is simulated simultaneously. Present W-E-F nexus models do not calculate and simulate the element's interaction simultaneously. Existing models only calculate the amount of water and energy resources that needed to provide food, water, or energy without any interaction from the product to resources. The new proposed model tries to cope these lacks by adding the interactions, climate change effect, and government policy to optimize the best options to maintain the resources sustainability. On this first phase of development, the model is developed only to learn and analyze the interaction between elements based on scenario of fulfilling the increasing of resources demand, due to population growth. The model is developed using the Vensim, well-known system dynamics model software. The results are amount of total water, energy, and food demand and production for a certain time period and it is evaluated to determine the sustainability of resources.

• Transactions of the Korean hydrogen and new energy society
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• v.32 no.1
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• pp.1-10
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• 2021

Water electrolysis technology, which generates hydrogen using renewable energy resources, has recently attracted great attention. Especially, the polymer electrolyte membrane water electrolysis system has several advantages over other water electrolysis technologies, such as high efficiency, low operating temperature, and optimal operating point. Since research that analyzes performance characteristics using test bench have high cost and long test time, however, model based approach is very important. Therefore, in this study, a system model for water electrolysis dynamics of a polymer electrolyte membrane was developed based on MATLAB/Simulink®. The water electrolysis system developed in this study can take into account the heat and mass transfer characteristics in the cell with the load variation. In particular, the performance of the system according to the stack temperature control can be analyzed and evaluated. As a result, the developed water electrolysis system can analyze water pump dynamics and hydrogen generation according to temperature dynamics by reflecting the dynamics of temperature.