• Bulletin of the Korean Chemical Society
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• v.29 no.2
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• pp.363-371
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• 2008

As a computational method for the discovery of the effective agonists for PPARd, we address the usefulness of molecular dynamics free energy (MDFE) simulation with explicit solvent in terms of the accuracy and the computing cost. For this purpose, we establish an efficient computational protocol of thermodynamic integration (TI) that is superior to free energy perturbation (FEP) method in parallel computing environment. Using this protocol, the relative binding affinities of GW501516 and its derivatives for PPARd are calculated. The accuracy of our protocol was evaluated in two steps. First, we devise a thermodynamic cycle to calculate the absolute and relative hydration free energies of test molecules. This allows a self-consistent check for the accuracy of the calculation protocol. Second, the calculated relative binding affinities of the selected ligands are compared with experimental IC50 values. The average deviation of the calculated binding free energies from the experimental results amounts at the most to 1 kcal/mol. The computational efficiency of current protocol is also assessed by comparing its execution times with those of the sequential version of the TI protocol. The results show that the calculation can be accelerated by 4 times when compared to the sequential run. Based on the calculations with the parallel computational protocol, a new potential agonist of GW501516 derivative is proposed.

• 한국연소학회:학술대회논문집
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• 2012.11a
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• pp.49-51
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• 2012

In this paper, the integration issue, such as an air-side integration design between the gas turbine and air separation unit, is described and analyzed by the exergy and energy balance of the combined-cycle power block in an IGCC power plant. The results showed that the net power of the system was almost same, but that of the gas turbine was decreased as the integration degree increased. The highest exergy loss was occurred in the combustor of gas turbine, which was affected by the chemical reaction, heat conduction, mass diffusion, and viscous dissipation.

• Journal of the Korean Chemical Society
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• v.60 no.1
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• pp.9-15
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• 2016

The theoretical investigation has been performed to predict detonation velocity, detonation pressure, and thermodynamic stability of HMX/LLM-116 cocrystal. All possible geometries of HMX, LLM-116, and cocrystal have been optimized at the B3LYP/cc-pVTZ level of theory. The binding energy for the trigger bond and cluster has been calculated to predict the thermodynamic stability. The MP2 binding energies were obtained using single point energy calculation at the B3LYP optimized geometries, and the density has been calculated from monte carlo integration. The detonation velocity and detonation pressure have been calculated using Kamlet-Jacobs equation, while enthalpy has been predicted at the CBS-Q level of theory.

• The KSFM Journal of Fluid Machinery
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• v.2 no.1 s.2
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• pp.7-14
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• 1999

This simulation method is developed by using GateCycle code for the performance evaluation of the gas turbine in IGCC(Integrated Gasification Combined Cycle) power plant that uses clean coal gas fuel derived from coal gasification and gas clean-up processes and it is integrated with ASU(Air Separation Unit). In the present simulation method, thermodynamic calculation procedure is incorporated with compressor performance map and expander choking models for considering the off-design effects due to coal gas firing and ASU integration. With the clean coal gases produced through commercially available chemical processes, their compatibility as IGCC gas turbine fuel is investigated in the aspects the overall performance of the gas turbine system. The predictions by the present method show that the reduction of the air extraction from gas turbine to ASU results in a remarkable increase in the efficiency and net power of gas turbines, but it is accompanied with a shift of compressor operation point toward to surge limit. In addition, the present analysis results reveal the influence of compressor performance characteristics of gas turbine have to be carefully examined in designing the ASU integration process and evaluating the overall performance parameters of the gas turbine in IGCC Power plant.

• 유체기계공업학회:학술대회논문집
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• 1998.12a
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• pp.209-214
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• 1998

A thermodynamic simulation method is developed for the process design and the performance evaluation of the gas turbine in IGCC power plant. The present study adopts four clean coal gases derived from four different coal gasification and gas clean-up processes as IGCC gas turbine fuel, and considers the integration design condition of the gas turbine with ASU(Air Separation Unit). In addition, the present simulation method includes compressor performance map and expander choking models for considering the off-design effects due to coal gas firing and ASU integration. The present prediction results show that the efficiency and the net power of the IGCC gas turbines are seperior to those of the natural gas fired one but they are decreased with the air extraction from gas turbine to ASU. The operation point of the IGCC gas turbine compressor is shifted to the higher pressure ratio condition far from the design point by reducing the air extraction ratio. The exhaust gas of the IGCC gas turbine has more abundant wast heat for the heat recovery steam generator than that of the natural gas fired gas turbine.

• Bulletin of the Korean Chemical Society
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• v.23 no.1
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• pp.48-52
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• 2002

Using several molecular modeling programs we have performed computer simulations to investigate the complexation behaviors of an ester derivative of p-tert-butylcalix[5]arene (1e) toward a variety of butylammonium ions. Semi-empirical AM1 method was used for calculating the binding energies and the formation enthalpies. MM and CVFF forcefields for molecular mechanics calculations were adapted to express the complexation energies of the host. Molecular dynamics were performed to the calculated complex systems to simulate the ionophoric behavior of the host-guest complexes. The absolute Gibbs free energies of the host (1e) complexed with four kinds of butylammonium ions have been calculated using the Finite Difference Thermodynamic Integration (FDTI) method in Discover. Calculation results show that the trend in complex formation is n-$BuNH_3^+$ > iso-$BuNH_3^+$ >> sec-$BuNH_3^+$ > tert-$BuNH_3^+$, which is in good agreement with the experimental results.

• Proceeding of EDISON Challenge
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• 2014.03a
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• pp.311-323
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• 2014

분자동역학 모의실험을 이용하여 간단한 van der Waals 상호작용하는 이성분 혼합물 계의 섞임 자유에너지 및 섞임 엔트로피 등 섞임과 관련된 열역학 함수들을 계산하는 방법을 소개한다. 각 혼합물의 과잉 자유에너지는 열역학 적분 (thermodynamic integration)방법을 이용하여 계산하고, 이성분 혼합물의 섞임 관련 열역학 함수들은 Hess의 법칙을 확장함으로써 구한다. 계산 결과로부터 온도가 증가할수록 계의 섞임 Helmholtz 자유에너지는 감소하며, 섞임 내부에너지도 감소함을 알 수 있다. 섞임 엔트로피는 온도가 증가할수록 이상기체의 섞임 엔트로피에 접근함을 알 수 있다. 섞임 Helmholtz 자유에너지에 대한 섞임 내부에너지와 섞임 엔트로피 기여도를 조사한 결과 이 계의 섞임 과정을 주도하는 추진력은 엔트로피에 의한 것임을 알 수 있다. 본 연구 방법과 결과를 이용함으로써 학부생들이 혼합물의 열역학 성질을 이해하는데 도움을 주리라 기대한다.

• Structural Engineering and Mechanics
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• v.4 no.6
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• pp.601-612
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• 1996

To simulate the large-scale failure evolution with current computational facilities, a simple approach, that catches the essential feature of failure mechanisms, must be available so that the routine use of failure analysis is feasible. Based on the previous research results, a simple analysis procedure is described in this paper for failure simulation. In this procedure, the evolution of localization is represented by a moving surface of discontinuity, and the transition between continuous and discontinuous failure modes are described via the moving jump forms of conservation laws. As a result, local plasticity and damage models, that are formulated based on thermodynamic restrictions, are still valid without invoking higher order terms, and simple integration schemes can be designed for the rate forms of constitutive models. To resolve localized large deformations and subsequent cracking, an efficient structural solution scheme is given for Static and dynamic problems.

• International Journal of Aeronautical and Space Sciences
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• v.18 no.4
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• pp.651-661
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• 2017

A truss-braced wing (TBW) aircraft has recently received increasing attention due to higher aerodynamic efficiency compared to conventional cantilever wing aircraft. For conceptual TBW aircraft design, we developed a propulsion-and-airframe integrated design environment by replacing a semi-empirical turbofan engine model with a thermodynamic cycle-based one built upon the numerical propulsion system simulation (NPSS). The constructed NPSS model benefitted TBW aircraft design study, as it could handle engine installation effects influencing engine fuel efficiency. The NPSS model also contributed to broadening TBW aircraft design space, for it provided turbofan engine design variables involving a technology factor reflecting progress in propulsion technology. To effectively consolidate the NPSS propulsion model with the TBW airframe model, we devised a rapid, approximate substitute of the NPSS model by reduced-order modeling (ROM) to resolve difficulties in model integration. In addition, we formed an artificial neural network (ANN) that associates engine component attributes evaluated by object-oriented weight analysis of turbine engine (WATE++) with engine design variables to determine engine weight and size, both of which bring together the propulsion and airframe system models. Through propulsion-andairframe design space exploration, we optimized TBW aircraft design for fuel saving and revealed that a simple engine model neglecting engine installation effects may overestimate TBW aircraft performance.

• Advances in Energy Research
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• v.4 no.1
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• pp.29-45
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• 2016

There has been a growing interest in the recent time for the development of solar power tower plants, which are mainly used for utility scale power generation. Combined heat and power (CHP) is an efficient and clean approach to generate electric power and useful thermal energy from a single heat source. The waste heat from the topping Brayton cycle is utilized in the bottoming HRSG cycle for driving steam turbine and also to produce process steam so that efficiency of the cycle is increased. A thermal storage system is likely to add greater reliability to such plants, providing power even during non-peak sunshine hours. This paper presents a conceptual configuration of a solar power tower combined heat and power plant with a topping air Brayton cycle. A simple downstream Rankine cycle with a heat recovery steam generator (HRSG) and a process heater have been considered for integration with the solar Brayton cycle. The conventional GT combustion chamber is replaced with a solar receiver. The combined cycle has been analyzed using energy as well as exergy methods for a range of pressure ratio across the GT block. From the thermodynamic analysis, it is found that such an integrated system would give a maximum total power (2.37 MW) at a much lower pressure ratio (5) with an overall efficiency exceeding 27%. The solar receiver and heliostats are the main components responsible for exergy destruction. However, exergetic performance of the components is found to improve at higher pressure ratio of the GT block.