• Proceedings of the Korea Institute of Fire Science and Engineering Conference
• /
• 2008.04a
• /
• pp.290-293
• /
• 2008

In this study, the Computational Fluid Dynamics (CFD) has been used to analyze the smoke movement and the carbon monoxide concentration distribution, both vertically and longitudinally, in a compartment, based on conservation laws. The Fire Dynamics Simulator (FDS) developed by National Institute of Standards and Technology (NIST) was used for numerical simulations using Reynolds averaged Navier-Stokes equations (RANS) model to solve for time-averaged properties. Results show, as a function of time, a detailed distribution of temperature and carbon monoxide concentration changing against the height above the floor and those changes alongside the distance away from the fire source. Fire-induced smoke and toxic gases like CO are more dangerous in a confined space. The result of study may contribute in designing the smoke evacuation system based on the precise tenable condition.

• International Journal of Safety
• /
• v.6 no.1
• /
• pp.16-21
• /
• 2007

Carbon nanotubes hold much promise as future materials for safe storage of hydrogen. In this paper, hydrogen transport mechanisms in single-walled carbon nano-tubes (SWNTs) for various temperatures and chiral indices were studied using molecular dynamics simulation method. The SWNT models of zigzag (10,0), chiral (10,5) and armchair (10,10) with hydrogen molecules inside were simulated at temperatures ranging from 253K to 373K. Movements of hydrogen molecules ($H_2$) inside a SWNT were analyzed using mean-square displacements and velocity autocorrelation functions.

• Bulletin of the Korean Chemical Society
• /
• v.21 no.4
• /
• pp.419-424
• /
• 2000

In this study we have investigated the determination of proper time step in molecular dynamics simulation.Since the molecular dynamics is mathematically related to nonlinear dynamics, the analysis of eigenvalues isused to explain the relationship between the time step and dynamics. The tracings of H2 and CO2 molecular dynamics simulation agrees very well with the analytical solutions. For H2, the time step less than 1.823 fs pro-vides stable dynamics. ForCO2, 3.808 fs might be the maximum time step for proper molecular dynamics. Al-though this results were derived for most simple cases of hydrogen and carbon dioxide, we could quantitatively explain why improperly large time step destroyed the molecular dynamics. From this study we could set the guide line of the proper time step for stable dynamics simulation in molecular modeling software.

• Proceedings of the Korea Water Resources Association Conference
• /
• 2023.05a
• /
• pp.447-447
• /
• 2023

Soil organic carbon (SOC) is a critical indicator of soil fertility. Its importance in maintaining ecological balance has received widespread attention. However, global temperatures have risen by 0.8℃ since the late 1800s due to human-induced greenhouse gas emissions, resulting in severe disruptions in SOC dynamics. To study the impacts of temperature variations on SOC and soil respiration, we used the Soil Carbon and Landscape co-Evolution (SCALE) model, which was capable of estimating the spatial distribution of soil carbon dynamics. The study site was located at Heshan Farm (125°20'10.5"E, 49°00'23.1"N), Nenjiang County in Heilongjiang Province, Northeast China. We validated the model using observed soil organic carbon and soil respiration in 2015 and achieved excellent agreement between observed and modeled variables. Our results showed considerable influences of temperature increases on SOC and soil respiration rates at both erosion and deposition areas. In particular, changes in SOC and soil respiration at the deposition area were greater than at the erosion area. Our study highlights that the impacts of temperature elevations are considerably dependent on soil erosion and deposition processes. Thus, it is important to implement effective soil conservation strategies to maintain soil fertility under global warming.

• Korean System Dynamics Review
• /
• v.8 no.2
• /
• pp.115-140
• /
• 2007

Changes in material use, energy use and emissions profiles of steel industry are the result of complex interrelationships among a multitude of technological and economic drivers. To better understand and guide such changes requires that attention is paid to the time-varying consequences that technology and economic influences have on an industry's choice of inputs and its associated outputs. We briefly review the range of policy issues in our paper and assess the impact that climate-change policies may have on energy use and carbon emissions in Korea steel industry. We then present the models of Korea steel industry's energy and product flow regarding environmental regulations by using system dynamics simulation methodology(SD). Time series data and engineering information are combined to endogenously specify changes in technologies, fuel mix, and production processes within dynamic simulation model. Through a various scenario, ramifications that the convention of climate change would to steel industry is analyzed, and based on the study results, strategies against environment changes is contemplated in various perspectives to contribute to minimize the risks concerning the uncertain future and to be conducive to Korea steel industry's sustainable development.

• Proceedings of the Korean Society of Tribologists and Lubrication Engineers Conference
• /
• 2002.10b
• /
• pp.59-60
• /
• 2002

In this digest, we briefly review our current molecular dynamics (MD) simulations that utilize both the reactive empirical bond order potential (REBO) and the adaptive intermolecular REBO (AIREBO) potential energy functions. The AIREBO potential includes intermolecular interactions, so that self·assembled monolayers, and liquids, can be modeled. We have examined the mechanical and tribological properties of model self assembled monolayers and amorphous carbon films. Self-assembled monolayers are modeled by covalently bonding hydrocarbon chains to diamond substrates. Because the REBO potentials can model chemical reactions, specific compression and sliding induced chemical reactions were identified.

• Proceedings of the Korean Operations and Management Science Society Conference
• /
• 2005.05a
• /
• pp.1026-1032
• /
• 2005

지구온난화 문제의 대표적 원인 물질인 이산화탄소의 배출을 억제 하기 위해 사용할 수 있는 수단 중 하나가 탄소세이다. 탄소세가 부과되면 에너지 집약 산업인 철강 산업에 커다란 영향이 있을 것이 분명하다. 따라서 본 연구는 탄소세 부과로 인한 파급 효과를 시스템 다이내믹스(System Dynamics) 방법에 의한 시뮬레이션 모델을 이용하여 분석하고자 한다. 탄소세 부과 금액, 부과 방법, 신기술 도입을 고려한 시나리오를 설정하여 이에 따른 결과를 분석한다. 또한 에너지 가격 상승률이 다양한 폭으로 변화하였을 때 철강 산업에 미치는 영향에 대해서도 분석한다.

• Advances in nano research
• /
• v.9 no.2
• /
• pp.83-90
• /
• 2020

This research investigates the effect of single walled carbon nanotubes (SWCNTs) dimensions in terms of diameter on the mechanical properties (longitudinal and transverse Young's modulus) of the simulated nanocomposites by molecular dynamics (MDs) method. MDs utilized to create nanocomposite models consisting of five case studies of SWCNTs with different chiralities (5, 0), (10, 0), (15, 0), (20, 0) and (25, 0) as the reinforcement and using polymethyl methacrylate (PMMA) as the common matrix. The results show that with increasing of SWCNTs diameter, the mechanical and physical properties increase. It is important that with the increasing of SWCNTs diameter, density, longitudinal and transverse Young's modulus, shear modulus, poisson's ratio, and bulk modulus of simulated nanocomposite from (5, 0) to (25, 0) approximately becomes 1.54, 3, 2, 1.43, 1.11 and 1.75 times more than (5, 0), respectively. Then to validate the results, the stiffness matrix is obtained by Materials studio software.

• Carbon letters
• /
• v.11 no.4
• /
• pp.316-324
• /
• 2010

The effects of geometrical parameters on mechanical properties of graphite-vinylester nanocomposites and their constituents (matrix, reinforcement and interface) are studied using molecular dynamics (MD) simulations. Young's modulii of 1.3 TPa and 1.16 TPa are obtained for graphene layer and for graphite layers respectively. Interfacial shear strength resulting from the molecular dynamic (MD) simulations for graphene-vinylester is found to be 256 MPa compared to 126 MPa for graphitevinylester. MD simulations prove that exfoliation improves mechanical properties of graphite nanoplatelet vinylester nanocomposites. Also, the effects of bromination on the mechanical properties of vinylester and interfacial strength of the graphene.brominated vinylester nanocomposites are investigated. MD simulation revealed that, although there is minimal effect of bromination on mechanical properties of pure vinylester, bromination tends to enhance interfacial shear strength between graphite-brominated vinylester/graphene-brominated vinylester in a considerable magnitude.

• Transactions of the Korean Society of Mechanical Engineers A
• /
• v.31 no.2 s.257
• /
• pp.237-244
• /
• 2007

In order to obtain mechanical properties of CNT/Polymer nano-composites, molecular dynamics simulation is performed. Overall system was modeled as a flexible unit cell in which carbon nanotubes are embedded into a polyethylene matrix for N $\sigma$ T ensemble simulation. COMPASS force field was chosen to describe inter and intra molecular potential and bulk effect was achieved via periodic boundary conditions. In CNT-polymer interface, only Lennard-Jones non-bond potential was considered. Using Parrinello-Rahman fluctuation method, mechanical properties of orthotropic nano-composites under various temperatures were successfully obtained. Also, we investigated thermal behavior of the short CNT reinforced nanocomposites system with predicting glass transition temperature.