전산공학 시뮬레이션 실험

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1. Building organic molecules

Materials studio 프로그램의 기능을 학습하여 다양한 분자들을 그려보고 그 분자들의 화학명과 밀도를 알아보았습니다. 실험 결과 화학명과 밀도를 확인할 수 있었고, 이를 통해 새로운 세계를 경험한 느낌이 들었습니다. 특히 수소를 결합시켜 주는 기능과 구조를 최적화하는 기능이 인상 깊었습니다. 다만 Phenanthrene을 그리는 과정에서 공명구조가 이상하게 나타나 오류가 발생했는데, 이는 materials studio의 기능이 익숙하지 않아서인지 아니면 프로그램의 한계인지 확실하지 않았습니다. 따라서 앞으로는 다른 시뮬레이션 프로그램과 함께 사용하고 materials studio의 기능을 더 익혀 오류가 없는 분자를 그릴 수 있도록 하겠습니다.
2. PBC, Build nano-structures

Materials studio를 이용하여 그래핀과 CNT의 PBC(periodic boundary condition)을 구축하고 particle interaction을 고려하여 Lennard-Jones curve를 그렸습니다. 그래핀은 탄소의 동소체 중 하나로 2차원 평면 구조를 갖고 있으며, CNT는 그래핀을 둥글게 말아진 1차원 구조입니다. PBC는 edge effect와 finite size effect를 극복하여 bulk material의 물성을 대변할 수 있는 모델을 설정하기 위해 사용됩니다. Lennard-Jones potential은 전자의 겹침에 의한 척력과 van der waals interaction에 의한 인력을 함께 고려한 potential입니다. 실험 결과 Lennard-Jones potential의 함수식을 유추할 수 있었습니다.
3. Diverse polymer

Materials Studio를 통해 Homopolymer와 Copolymer를 tacticity와 orientation을 고려하여 제작하고, force field를 적용하여 구조최적화를 진행하고 에너지를 측정하였습니다. 그 결과 syndiotactic의 head to tail이 가장 안정한 구조이고, isotactic의 head to head가 가장 불안정한 구조임을 확인할 수 있었습니다. 또한 Random copolymer를 통해 DR(Degree of Randomness)를 계산해보고 DR과 물성 사이의 관계를 이해할 수 있었습니다.
4. Liquid simulation

물 분자 216개의 bulk structure에 대해 MD(molecular dynamics) 계산을 진행하고, RDF(radial distribution function) 분석을 통해 g(r) 값과 coordination number를 계산하였습니다. RDF 그래프 분석 결과 1st shell에서의 coordination number가 약 3.0임을 확인할 수 있었습니다. 또한 온도가 높아지면 RDF 그래프의 peak가 감소하고 1st coordination number가 감소할 것이라고 유추할 수 있었습니다.
5. Density Functional Theory (DFT)

DFT는 전자 밀도를 이용하여 물질 및 분자 내 전자의 모양과 에너지를 계산하는 양자 역학 기반의 시뮬레이션 모델입니다. 이를 통해 Si와 Ge의 상태 밀도(DOS)를 계산할 수 있습니다. Si는 1-2 eV 범위의 band gap을 가지며, Ge는 0-1 eV 범위의 더 작은 band gap을 가집니다. 이를 통해 Si가 Ge보다 on/off 제어에 더 적합함을 알 수 있습니다.

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1. Building organic molecules

Building organic molecules is a fundamental aspect of chemistry and materials science, with far-reaching implications for various fields, including pharmaceuticals, energy, and environmental sustainability. The ability to synthesize and manipulate organic molecules allows us to create new materials with tailored properties, unlock novel chemical reactions, and develop innovative solutions to complex problems. One of the key challenges in building organic molecules is the precise control over the molecular structure, stereochemistry, and functional groups. Advances in synthetic methodologies, such as catalysis, protecting group strategies, and modern purification techniques, have greatly expanded the repertoire of accessible organic compounds. These developments have enabled the construction of increasingly complex and diverse molecular architectures, opening up new avenues for research and applications. The understanding of organic molecular structure and reactivity is crucial for the design and development of new drugs, agrochemicals, and functional materials. By leveraging our knowledge of organic chemistry, researchers can engineer molecules with specific biological activities, improved stability, or enhanced performance characteristics. This has led to breakthroughs in areas like drug discovery, where the rational design of organic molecules has revolutionized the pharmaceutical industry. Moreover, the ability to build organic molecules is essential for the development of sustainable and environmentally friendly materials. The exploration of renewable feedstocks, such as biomass-derived building blocks, and the design of biodegradable or recyclable organic polymers, are crucial steps towards a more circular economy and a reduced carbon footprint. In conclusion, the field of building organic molecules is a dynamic and multifaceted area of research that continues to drive innovation and progress across various scientific disciplines. As we deepen our understanding of organic chemistry and expand our synthetic capabilities, we can expect to witness even more remarkable advancements in the years to come, with the potential to address pressing global challenges and improve the quality of life for all.
2. PBC, Build nano-structures

The ability to build nano-structures, particularly through the use of periodic boundary conditions (PBC), is a powerful tool in materials science and nanotechnology. PBC is a computational technique that allows for the simulation of infinite, periodic systems, enabling the study of materials and structures at the nanoscale with high accuracy and efficiency. Nano-structures, which are materials and devices with dimensions ranging from a few nanometers to hundreds of nanometers, exhibit unique physical, chemical, and biological properties that are often vastly different from their bulk counterparts. These properties arise from the high surface-to-volume ratio, quantum confinement effects, and the ability to precisely control the arrangement and composition of atoms at the nanoscale. The application of PBC in the design and construction of nano-structures is crucial for several reasons. Firstly, it allows researchers to model and simulate the behavior of materials in an infinite, periodic environment, which closely resembles the real-world conditions encountered in many applications. This enables the accurate prediction of material properties, such as electronic, optical, and mechanical characteristics, without the need for computationally expensive simulations of finite-sized systems. Secondly, PBC-based simulations provide a powerful platform for the rational design and optimization of nano-structures. By systematically varying the structural parameters, composition, and environmental conditions, researchers can explore a vast design space and identify the most promising candidates for experimental synthesis and characterization. This computational approach can significantly accelerate the development of novel nano-materials and devices, reducing the time and cost associated with traditional trial-and-error methods. Moreover, the ability to build and manipulate nano-structures using PBC has opened up new frontiers in areas such as energy storage and conversion, catalysis, sensing, and biomedical applications. For example, the design of highly efficient and stable battery electrodes, the development of advanced catalysts for chemical reactions, and the engineering of targeted drug delivery systems all rely on the precise control and understanding of nano-scale phenomena. In conclusion, the combination of PBC and the ability to build nano-structures is a powerful tool that has transformed our understanding and capabilities in materials science and nanotechnology. As computational resources and simulation techniques continue to advance, we can expect even more remarkable breakthroughs in the design, fabrication, and application of nano-scale materials and devices, with the potential to address a wide range of societal and technological challenges.
3. Diverse polymer

The development of diverse polymers is a crucial area of research that has far-reaching implications for various industries and applications. Polymers are large, complex molecules composed of repeating units called monomers, and their unique properties and versatility make them indispensable in modern society. The ability to create a wide range of polymeric materials, each with its own distinct characteristics, is essential for addressing the diverse needs and challenges faced by various sectors, including healthcare, energy, transportation, construction, and consumer goods. By tailoring the monomer composition, molecular structure, and processing conditions, researchers can engineer polymers with specific mechanical, thermal, electrical, optical, and chemical properties. One of the key advantages of diverse polymers is their adaptability. Different polymer types, such as thermoplastics, thermosets, elastomers, and biodegradable polymers, can be designed to meet the specific requirements of different applications. For instance, high-performance engineering plastics can be used in the automotive industry for lightweight and durable components, while biocompatible polymers are essential for medical implants and drug delivery systems. Moreover, the development of novel polymer architectures, such as block copolymers, graft copolymers, and dendritic structures, has opened up new avenues for creating advanced materials with unique properties. These complex polymer designs can exhibit enhanced mechanical strength, improved thermal stability, controlled permeability, and tailored surface characteristics, making them suitable for a wide range of applications, from structural materials to smart coatings and membranes. The exploration of renewable and sustainable polymer sources, such as biomass-derived monomers and biodegradable polymers, is another important aspect of diverse polymer research. These eco-friendly materials can help reduce the environmental impact of traditional petroleum-based polymers, contributing to the transition towards a more sustainable and circular economy. In addition, the integration of polymers with other materials, such as nanoparticles, ceramics, and metals, has led to the development of hybrid and composite materials with enhanced performance characteristics. These advanced materials can be designed for specific applications, such as high-strength structural composites, energy storage devices, and multifunctional coatings. In conclusion, the development of diverse polymers is a dynamic and multifaceted field that continues to drive innovation and progress across various industries. As researchers delve deeper into the fundamental understanding of polymer science and explore new avenues for material design, we can expect to witness even more remarkable advancements in the years to come, with the potential to address a wide range of societal and technological challenges.
4. Liquid simulation

Liquid simulation is a crucial area of research in computational science and engineering, with far-reaching applications in various fields, including fluid dynamics, materials science, and computer graphics. The ability to accurately simulate the behavior of liquids, from simple fluids to complex multi-phase systems, has become increasingly important as we strive to understand and predict the complex phenomena that govern the physical world. One of the primary challenges in liquid simulation is the inherent complexity of fluid dynamics, which involves the interplay of various factors, such as viscosity, surface tension, and turbulence. Computational methods, such as computational fluid dynamics (CFD) and smoothed particle hydrodynamics (SPH), have been developed to model these complex fluid behaviors with increasing accuracy and efficiency. The applications of liquid simulation are vast and diverse. In the field of materials science, liquid simulation can be used to study the behavior of molten metals, polymers, and other complex fluids, enabling the design and optimization of manufacturing processes, such as casting, extrusion, and injection molding. In the energy sector, liquid simulation is crucial for the development of efficient and reliable energy systems, including the design of turbines, heat exchangers, and fuel injection systems. In the realm of computer graphics, liquid simulation has become an essential tool for creating realistic and visually stunning visual effects in movies, video games, and other digital media. The ability to simulate the complex behavior of liquids, such as water, oil, and other fluids, has enabled the creation of breathtaking visual experiences that were once impossible to achieve. Moreover, liquid simulation has important implications for environmental and biological applications. For instance, the simulation of fluid flow in natural systems, such as rivers, oceans, and atmospheric phenomena, can aid in the understanding and prediction of climate patterns, weather events, and the transport of pollutants. In the biomedical field, liquid simulation can be used to study the dynamics of blood flow, the behavior of biological fluids, and the design of medical devices and drug delivery systems. As computational power and simulation techniques continue to advance, the potential of liquid simulation to unlock new discoveries and drive innovation across various disciplines is immense. By leveraging the insights gained from these simulations, researchers and engineers can develop more efficient, sustainable, and resilient solutions to the complex challenges facing our world. In conclusion, the field of liquid simulation is a dynamic and multifaceted area of research that holds great promise for the future. As we deepen our understanding of fluid dynamics and expand our computational capabilities, we can expect to witness even more remarkable advancements in the years to come, with the potential to transform the way we approach and solve a wide range of scientific and technological problems.
5. Density Functional Theory (DFT)

Density Functional Theory (DFT) is a powerful computational method that has revolutionized the field of materials science and quantum chemistry. This theoretical framework provides a systematic and efficient approach to understanding the electronic structure and properties of a wide range of materials, from solids and molecules to nanostructures and biomolecules. At the core of DFT is the fundamental principle that the ground-state properties of a many-electron system can be determined by the electron density, rather than the complex many-body wavefunction. This simplification, combined with the development of accurate exchange-correlation functionals, has made DFT a widely adopted tool for studying the electronic, structural, and chemical properties of materials. One of the key advantages of DFT is its ability to provide a balanced description of both covalent and non-covalent interactions, which are crucial for understanding the behavior of complex systems. This has enabled researchers to investigate a diverse range of materials, including metals, semiconductors, insulators, and even strongly correlated systems, with a high degree of accuracy and computational efficiency. The applications of DFT are vast and far-reaching. In the field of materials science, DFT has been instrumental in the design and development of new materials with tailored properties, such as high-performance catalysts, energy storage devices, and functional coatings. By combining DFT calculations with experimental data and advanced characterization techniques, researchers can gain a deeper understanding of the underlying mechanisms that govern the behavior of materials, ultimately leading to the rational design of novel materials with improved performance. In the realm of chemistry, DFT has become an indispensable tool for studying the structure, reactivity, and spectroscopic properties of molecules, including organic compounds, inorganic complexes, and biomolecules. This has enabled the prediction of reaction pathways, the identification of reaction intermediates, and the interpretation of experimental data, which is crucial for the development of new drugs, catalysts, and other chemical products. Moreover, the versatility of DFT has allowed its application in diverse fields, such as nanotechnology, environmental science, and computational biology. The ability to model the electronic structure and properties of nanoscale systems has led to the design of novel nanodevices and the understanding of nanoscale phenomena. In the context of environmental science, DFT has been used to study the adsorption and catalytic properties of materials for environmental remediation and energy conversion. In computational biology, DFT has been employed to investigate the structure and function of biomolecules, contributing to the understanding of biological processes and the development of new therapeutic strategies. In conclusion, Density Functional Theory is a transformative computational method that has profoundly impacted our understanding of materials and chemical systems. As computational resources and DFT methodologies continue to advance, we can expect even more remarkable breakthroughs in the years to come, with the potential to address a wide range of scientific and technological challenges facing our society.

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