• 상하수도학회지
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• 제28권6호
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• pp.755-763
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• 2014

In this paper, a System Dynamics(SD) computer simulation model has been developed to assess the effects of developing and providing an alternate water source. A water service index was also developed to estimate the level of overall customer satisfaction on water supply service. Data from the Busan water supply service and the Korea Development Institute regarding the Nak Dong river bank storage development were utilized during the modeling processes. Some important indicators of the system under study were analyzed by the simulations of development of the alternate water source for Busan. The developed SD model and the water service index can be further utilized as a tool that can assess the extent and timing of an additional service improvement project.

• Bulletin of the Korean Chemical Society
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• 제27권8호
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• pp.1154-1158
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• 2006

Anomalously high ionic mobilities of H+ and $OH^-$ are owing to the transfer of $H^+$ by the Grotthus chain mechanism. Molecular dynamics simulations for the system of 215 water including $OH^-$ ion at 298.15 K using the OSS2 model [J. Chem. Phys. 109, 5547 (1998)] as a dissociable water model with the use of Ewald summation were carried out in order to study the dynamics of $OH^-$ in water. The calculated ionic mobility of $OH^-$ is in good agreement with the experimental result and the Grotthus chain mechanism is fully understood.

• Advances in concrete construction
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• 제4권4호
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• pp.305-317
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• 2016

Porous materials such as concrete could be subjected to aggressive ions transport. Durability of cement paste is extremely depended on water and ions penetration into its interior sections. These ions transport could lead different damages depending on reactivity of ions, their concentrations and diffusion coefficients. In this paper, chloride diffusion process in cement hydrates is simulated at atomistic scale using molecular dynamics. Most important phase of cement hydrates is calcium silicate hydrate (C-S-H). Tobermorite, one of the most famous crystal analogues of C-S-H, is used as substrate in the simulation model. To conduct simulation, a nanopore is considered in the middle of simulation cell to place water molecules and aggressive ions. Different chloride salts are considered in models to find out which one is better for calculation of the transport properties. Diffusion coefficients of water molecules and chloride ions are calculated and validated with existing analytical and experimental works. There are relatively good agreements among simulation outputs and experimental results.

• 멤브레인
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• 제30권6호
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• pp.433-442
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• 2020

본 연구에서는 수전해용 ionomer의 분자동역학 전산모사 모델 제작을 위하여, 과량의 물 분자가 존재하는 수전해 시스템의 특성을 반영한 ionomer 모델을 제작한 후, 기존 연료전지용 전해질막 전산모사 조건에 맞춰 제작한 ionomer 모델과 비교하였다. 최종적으로 얻어진 모델은 과불소계 ionomer의 중요 특징 중 하나인 명확한 상분리 및 수화채널이 관찰되었으며, 과량의 물 및 높은 운전 온도 조건에서도 물에 녹지 않고 안정된 구조를 나타내었다. 제조된 ionomer 모델에서는 과량의 물분자로 인한 이온 희석 효과로 이온 전달 성능 감소가 나타났으며, 반대로 수소 기체의 투과는 더 증가할 것으로 분석되었다. 따라서 이러한 수전해 시스템의 특성을 반영한 수전해용 ionomer 분자 구조 설계 전략이 필요하고, 분자동역학 전산모사 연구 시에도 이를 감안한 수전해용 ionomer 모델 제작이 필요하다.

• 한국물환경학회지
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• 제29권1호
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• pp.19-28
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• 2013

Artificial neural networks were used for time series modelling of algal dynamics of whole year and by season at the Paldang dam station (confluence area). The modelling was based on comprehensive weekly water quality data from 1997 to 2004 at the Paldang dam station. The results of validation of seasonal models showed that the timing and magnitude of the observed chlorophyll a concentration was predicted better, compared with the ANN model for whole year. Internal weightings of the inputs in trained neural networks were obtained by sensitivity analysis for identification of the primary driving mechanisms in the system dynamics. pH, COD, TP determined most the dynamics of chlorophyll a, although these inputs were not the real driving variable for algal growth. Short-term prediction models that perform one or two weeks ahead predictions of chlorophyll a concentration were designed for the application of Harmful Algal Alert System in Lake Paldang. Short-term-ahead ANN models showed the possibilities of application of Harmful Algal Alert System after increasing ANN model's performance.

• 한국환경과학회지
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• 제25권7호
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• pp.927-935
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• 2016

Dissolved oxygen is necessary for many biological processes as well as many industrial practices. Dissolved oxygen released from water in dissolved air flotation (DAF) systems can be have many different applications. However, DAF systems are very costly to operate. To develop more efficient DAF systems, a deeper understanding of the process of oxygen being released from water is required. In this study, molecular dynamics (MD) simulations were used to simulate 100 oxygen molecules surrounded by 31002 water molecules at temperatures ranging from $0^{\circ}C$ to $100^{\circ}C$. Simulations were carried out for 10 ns, during which, in most cases, all the oxygen molecules were released from the water droplet. With MD simulations, visualization of the molecules escaping the water droplet was possible, which aided the understanding of the interactions between molecules at the nano-scale. The results showed that as the oxygen molecules moved near the edge of the water droplet that the oxygen molecules hesitated before escaping the water droplet or returned to the interior of the water droplet. This was because of the attractive forces between the water and oxygen molecules. Moreover, after most of the oxygen molecules were released from the droplet, some were found to return to the droplet's edge or even the interior of the droplet. It was also confirmed that oxygen molecules were released at a faster rate at higher temperatures.

• 농업과학연구
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• 제48권2호
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• pp.311-331
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• 2021

Climate change with extreme hydrological events has become a significant concern for agricultural water systems. Climate change affects not only irrigation availability but also agricultural water requirement. In response, adaptation strategies with soft and hard options have been considered to mitigate the impacts from climate change. However, their implementation has become progressively challenging and complex due to the interconnected impacts of climate change with socio-economic change in agricultural circumstances, and this can generate more uncertainty and complexity in the adaptive management of the agricultural water systems. This study was carried out for the agricultural water supply system in Seongju dam watershed in Seonju-gun, Gyeongbuk in South Korea. The first step is to identify system disturbances. Climate variation and socio-economic components with historical and forecast data were investigated Then, as the second step, problematic trends of the critical performance were identified for the historical and future climate scenarios. As the third step, a system structure was built with a dynamic hypothesis (causal loop diagram) to understand Seongju water system features and interactions with multiple feedbacks across system components in water, agriculture, and socio-economic sectors related to the case study water system. Then, as the fourth step, a mathematical SD (system dynamics) model was developed based on the dynamic hypothesis, including sub-models related to dam reservoir, irrigation channel, irrigation demand, farming income, and labor force, and the fidelity of the SD model to the Seongju water system was checked.

• Bulletin of the Korean Chemical Society
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• 제34권12호
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• pp.3800-3804
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• 2013

In this study, molecular dynamics simulations of SPC/E (extended simple point charge) model have been carried out in the canonical NVT ensemble over the range of temperatures 300 to 550 K with and without Ewald summation. The quaternion method was used for the rotational motion of the rigid water molecule. Radial distribution functions $g_{OO}(r)$, $g_{OH}(r)$, and $g_{HH}(r)$ and self-diffusion coefficients D for SPC/E water were determined at 300-550 K and compared to experimental data. The temperature dependence on the structural and diffusion properties of SPC/E water was discussed.

• Ocean Systems Engineering
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• 제10권3호
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• pp.267-287
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• 2020

The dropped objects are identified as one of the top ten causes of fatalities and serious injuries in the oil and gas industry. It is of importance to understand dynamics of dropped objects under water to accurately predict the motion of dropped objects and protect the underwater structures and facilities from being damaged. In this paper, we study non-dimensionalization of two-dimensional (2D) theory for dropped cylindrical objects. Non-dimensionalization helps to reduce the number of free parameters, identify the relative size of effects of force and moments, and gain a deeper insight of the essential nature of dynamics of dropped cylindrical objects under water. The resulting simulations of dimensionless trajectory confirms that drop angle, trailing edge and drag coefficient have the significant effects on dynamics of trajectories and landing location of dropped cylindrical objects under water.

• 한국전산유체공학회:학술대회논문집
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• 한국전산유체공학회 2008년도 춘계학술대회논문집
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• pp.660-661
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• 2008

Nanotubes fabricated with diverse materials show different hydrophobic properties. The hydrophobic property is one of key properties for possible applications to ion channels due to their affinity. This study focuses on the structures of water molecules inside nanotubes with varying hydrophobicity using molecular dynamics simulation. Hydrophobicity here is determined by varying the attraction term in Lennard-Jones potential. The number of water molecules inside hydrophilic nanotubes increase, as expected, and their mobilities also increase. This trend is rather discrete with increasing number of water molecules and this discreteness is attributed to hydrogen bond. We plan to perform energy analysis to understand these structural results.