geometry optimization

简明释义

几何优选法

英英释义

例句

1.The first step in molecular modeling is often geometry optimization, which refers to the process of finding the most stable arrangement of atoms.

分子建模的第一步通常是几何优化，指的是寻找原子最稳定排列的过程。

2.The software automatically performs geometry optimization to minimize the energy of the system.

该软件自动执行几何优化以最小化系统的能量。

3.After geometry optimization, we can analyze the vibrational frequencies of the molecule.

经过几何优化后，我们可以分析分子的振动频率。

4.In computational chemistry, geometry optimization is crucial for predicting molecular properties.

在计算化学中，几何优化对于预测分子性质至关重要。

5.Before running simulations, we need to perform geometry optimization to ensure accurate results.

在进行模拟之前，我们需要执行几何优化以确保结果准确。

作文

In the field of computational chemistry, the term geometry optimization refers to the process of finding the most stable arrangement of atoms in a molecule. This process is crucial because the stability of a molecular structure can significantly influence its chemical properties and reactivity. To understand geometry optimization, one must first recognize that molecules are not static entities; they exist in a dynamic environment where their atomic positions can change due to various factors such as temperature, pressure, and interactions with other molecules.The concept of geometry optimization involves using mathematical algorithms and computational methods to minimize the potential energy of a system. In simpler terms, it is about adjusting the positions of the atoms in a molecule until the energy of the entire structure is at its lowest possible point. This is analogous to finding the lowest point in a landscape—where every atom's position is like a point on that landscape, and our goal is to find the valley where the energy is minimized.There are several methods employed for geometry optimization, including gradient descent techniques, which rely on calculating the gradient of the energy with respect to atomic coordinates. By following the direction of the steepest descent, the algorithm iteratively adjusts the atomic positions until convergence is achieved. Other more advanced methods, such as Newton-Raphson or quasi-Newton approaches, can also be utilized to improve the efficiency and accuracy of the optimization process.One of the key applications of geometry optimization is in drug design. Pharmaceutical researchers often need to understand how a drug molecule will interact with its target protein. By optimizing the geometry of the drug molecule, they can predict its binding affinity and activity. This optimization process helps in identifying the most effective compounds before they undergo costly and time-consuming experimental validation.Moreover, geometry optimization is not limited to small organic molecules; it is also applied in materials science, where the arrangement of atoms in a crystal lattice can greatly affect the material's properties. For example, optimizing the geometry of a semiconductor can lead to improved electronic properties, making it more efficient for use in devices such as transistors and solar cells.In conclusion, geometry optimization is a fundamental concept in computational chemistry and materials science that plays a critical role in understanding and predicting molecular behavior. By employing various computational techniques to minimize energy, researchers can gain valuable insights into the stability and reactivity of molecules. As technology advances, the methods for geometry optimization continue to evolve, enabling scientists to tackle increasingly complex systems with greater accuracy and efficiency.

在计算化学领域，术语geometry optimization指的是寻找分子中原子最稳定排列的过程。这个过程至关重要，因为分子结构的稳定性可以显著影响其化学性质和反应性。要理解geometry optimization，首先必须认识到分子并不是静态实体；它们存在于一个动态环境中，其原子位置可能由于温度、压力和与其他分子的相互作用等各种因素而改变。geometry optimization的概念涉及使用数学算法和计算方法来最小化系统的潜在能量。简单来说，就是调整分子中原子的位置信息，直到整个结构的能量达到最低点。这类似于在一幅风景中寻找最低点——每个原子的位置就像那幅风景中的一个点，而我们的目标是找到能量最小的山谷。对于geometry optimization，有几种方法被采用，包括基于梯度下降技术，这些技术依赖于计算能量关于原子坐标的梯度。通过遵循最陡下降的方向，算法迭代地调整原子位置，直到收敛。其他更先进的方法，如牛顿-拉夫森法或拟牛顿法，也可以用来提高优化过程的效率和准确性。geometry optimization的一个关键应用是在药物设计中。制药研究人员常常需要了解药物分子如何与其靶蛋白相互作用。通过优化药物分子的几何形状，他们可以预测其结合亲和力和活性。这个优化过程有助于在进行昂贵且耗时的实验验证之前识别出最有效的化合物。此外，geometry optimization不仅限于小型有机分子；它还应用于材料科学，其中晶体格子中原子的排列会极大地影响材料的性质。例如，优化半导体的几何形状可以改善其电子特性，使其在晶体管和太阳能电池等设备中更高效。总之，geometry optimization是计算化学和材料科学中的一个基本概念，在理解和预测分子行为方面发挥着关键作用。通过采用各种计算技术来最小化能量，研究人员能够获得关于分子稳定性和反应性的宝贵见解。随着技术的进步，geometry optimization的方法不断演变，使科学家能够以更大的准确性和效率来处理日益复杂的系统。