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相关概念视频

Newtonian Fluid: Problem Solving01:18

Newtonian Fluid: Problem Solving

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Newtonian fluids exhibit a constant viscosity, meaning their shear stress and shear strain rate are directly proportional. This property ensures a predictable and stable response to applied forces, maintaining a linear relationship between force and flow. Examples include water, air, and light oils, consistently demonstrating this proportional behavior regardless of external conditions.
A velocity gradient forms within the fluid when a Newtonian fluid is placed between two parallel plates, with...
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Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model01:09

Theories of Dissolution: The Danckwerts' Model and Interfacial Barrier Model

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Various dissolution theories provide insight into the factors that influence the dissolution rate. Danckwerts' Model suggests that turbulence, rather than a stagnant layer, characterizes the dissolution medium at the solid-liquid interface. In this model, the agitated solvent contains macroscopic packets that move to the interface via eddy currents, facilitating the absorption and delivery of the drug to the bulk solution. The regular replenishment of solvent packets maintains the...
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Relation between Poisson's ratio, Modulus of Elasticity and Modulus of Rigidity01:15

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Deformation occurs in axial and transverse directions when an axial load is applied to a slender bar. This deformation impacts the cubic element within the bar, transforming it into either a rectangular parallelepiped or a rhombus, contingent on its orientation. This transformation process induces shearing strain. Axial loading elicits both shearing and normal strains. Applying an axial load instigates equal normal and shearing stresses on elements oriented at a 45° angle to the load axis.
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Intermolecular Forces03:13

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Atoms and molecules interact through bonds (or forces): intramolecular and intermolecular. The forces are electrostatic as they arise from interactions (attractive or repulsive) between charged species (permanent, partial, or temporary charges) and exist with varying strengths between ions, polar, nonpolar, and neutral molecules. The different types of intermolecular forces are ion–dipole, dipole–dipole, hydrogen bonds, and dispersion; among these, dipole–dipole, hydrogen...
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Navier–Stokes Equations01:28

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For incompressible Newtonian fluids, where density remains constant, stresses show a linear relationship with the deformation rate, defined by normal and shear stresses. Normal stresses depend on the pressure exerted on the fluid and the rate of deformation in specific directions, which determines how fluid flows under varying pressures. Shear stresses, on the other hand, act tangentially across fluid layers. They explain how adjacent fluid layers slide relative to one another, connecting...
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Molecular and Ionic Solids02:54

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Crystalline solids are divided into four types: molecular, ionic, metallic, and covalent network based on the type of constituent units and their interparticle interactions.
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Molecular crystalline solids, such as ice, sucrose (table sugar), and iodine, are solids that are composed of neutral molecules as their constituent units. These molecules are held together by weak intermolecular forces such as London dispersion forces, dipole-dipole interactions, or hydrogen bonds, which...
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无otropic接口连续溶解模型和有限元素的无otropic Poisson 溶解器

Ziwei Chai1, Sandra Luber1

  • 1Department of Chemistry, University of Zurich, Winterthurerstrasse 190, 8057 Zurich, Switzerland.

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概括
此摘要是机器生成的。

我们开发了一个新的模型来模拟液体在表面附近的行为,考虑到方向介电性质. 这种异型界面连续溶解 (AICS) 模型揭示了这些特性如何影响表面能量和分子行为.

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科学领域:

  • 计算化学是一种计算化学.
  • 材料科学是一种材料科学.
  • 物理化学 物理化学

背景情况:

  • 在固体-液体接口上模拟液体行为需要考虑异构型介电性质.
  • 现有的模型往往简化了这些复杂的界面交互.

研究的目的:

  • 开发和实施一个非同位素接口连续溶解 (AICS) 模型.
  • 为了准确地捕捉不同的平面内和平面外介电常数及其在接口附近的空间变化.
  • 为了使接口现象的模拟更加现实.

主要方法:

  • 开发了AICS模型,其介电函数取决于距离和电子密度.
  • 导出了对静电Kohn-Sham电位和原子力的分析表达式.
  • 在CP2K软件包中实现了AICS和分析衍生品.
  • 使用FEniCSx.开发了一个并行有限元异性波松解法器 (FEAPS),使用FEniCSx.
  • 根据已确定的方法验证分析力和基准静电潜力.

主要成果:

  • AICS模型和FEAPS解决器已成功实施和验证.
  • 在Ag(111) 表面附近的模拟显示了增强的平面内介电功能和减少的平面外介电功能.
  • 计算的工作函数和静电潜能在异构条件下表现出更明显的移位和空间调制.
  • 优化了OH*的吸附几何形状,显示向表面平面倾斜.

结论:

  • AICS模型提供了一个更准确的介面上的异构溶解的表示.
  • 不同类型的介电性质显著影响界面能量和分子吸附.
  • 这项工作使得各种化学和物理系统中界面现象的更精确的计算研究成为可能.