替代对酸的结构特征和性能的影响
Vladimir S Bystrov1, Ekaterina V Paramonova1, Leon A Avakyan2
1Institute of Mathematical Problems of Biology-Branch of Keldysh Institute of Applied Mathematics, Russian Academy of Sciences, 142290 Pushchino, Russia.
Materials (Basel, Switzerland)
|September 9, 2023
概括
在酸 (HAP) 中取代会影响其特性. DFT的计算和实验表明,Mg/Ca的替代改变了HAP的结构,影响了其散量模量,能量水平和红外光谱.
科学领域:
- 生物材料科学 生物材料科学
- 材料化学 材料化学
- 计算材料科学科学 计算材料科学
背景情况:
- 酸 (HAP) 是骨和牙中的主要矿物质.
- HAP被用于医疗应用,如骨填充剂和植入物涂层.
- 离子替代显著影响HAP的材料特性.
研究的目的:
- 在HAP中研究 (Mg) 替代 (Ca) 的效果.
- 用理论计算和实验合成分析广泛度范围内的Mg/Ca替代.
- 了解的度和位置如何影响HAP的结构,机械和电子特性.
主要方法:
- 高精度混合密度函数理论 (DFT) 在2 × 2 × 2 HAP超级电池上的计算.
- 具有不同度的HAP-Mg样本的机械化学合成.
- 对单元细胞参数,体积,离子距离,散体模量,能量水平,频段间隙,形成能量和红外光谱的分析.
主要成果:
- 替代Mg/Ca降低了HAP单元细胞参数和体积.
- 散装模量,能量水平和带间隔取决于Mg替代程度和位置 (Ca1与Ca2).
- 与Ca1位置相比,Ca2位置的Mg在红外光谱中引起了更显著的变化.
结论:
- 在HAP中Mg/Ca的替代改变了它的结构和电子特性.
- 替代的位置 (Ca1或Ca2) 影响了这些变化的程度.
- 调整的度和位置为潜在的应用提供了一种修改HAP-Mg光学性能的方法.
相关概念视频
Essential Minerals for Bone Health
4.1K
The minerals contained in all of the food we consume are essential for our organ systems. However, certain essential minerals, such as calcium, phosphorus, magnesium, manganese, and fluoride, largely affect bone health.
Calcium and Phosphorus
Calcium is a critical component of bones, especially in the form of calcium phosphate and calcium carbonate. Since the body cannot make calcium, it must be obtained from the diet. However, calcium cannot be absorbed from the small intestine without...
Calcium and Phosphorus
Calcium is a critical component of bones, especially in the form of calcium phosphate and calcium carbonate. Since the body cannot make calcium, it must be obtained from the diet. However, calcium cannot be absorbed from the small intestine without...
4.1K
The Bone Matrix
3.2K
Bone contains a relatively small number of cells entrenched in a matrix of collagen fibers that provide an adherent surface for inorganic salt crystals. Both components of the matrix, organic and inorganic, contribute to the unusual properties of bone. Without collagen, bones would be brittle and shatter easily. Without mineral crystals, bones would flex and provide little support. This can be observed by an experiment: when the minerals of a bone are dissolved by soaking the bone in...
3.2K
Factors Affecting Solubility
33.5K
Compared with pure water, the solubility of an ionic compound is less in aqueous solutions containing a common ion (one also produced by dissolution of the ionic compound). This is an example of a phenomenon known as the common ion effect, which is a consequence of the law of mass action that may be explained using Le Chȃtelier’s principle. Consider the dissolution of silver iodide:
33.5K
Introduction to Electrolytes
10.3K
In humans, electrolytes play a vital role in various physiological processes. Balancing electrolyte levels is essential for normal body functions; their imbalance can be life-threatening. The major electrolytes include sodium, potassium, chloride, calcium, phosphate, and bicarbonate. They are primarily involved in physiological processes, such as nerve signal transmission, membrane trafficking, muscle contraction, buffering body fluids, and balancing water levels in the body.
Role of Sodium
One...
Role of Sodium
One...
10.3K
Colors and Magnetism
11.8K
Color in Coordination Complexes
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
When atoms or molecules absorb light at the proper frequency, their electrons are excited to higher-energy orbitals. For many main group atoms and molecules, the absorbed photons are in the ultraviolet range of the electromagnetic spectrum, which cannot be detected by the human eye. For coordination compounds, the energy difference between the d orbitals often allows photons in the visible range to be absorbed and emitted, which is seen as colors by the human...
11.8K
Crystal Field Theory - Octahedral Complexes
26.7K
Crystal Field Theory
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
To explain the observed behavior of transition metal complexes (such as colors), a model involving electrostatic interactions between the electrons from the ligands and the electrons in the unhybridized d orbitals of the central metal atom has been developed. This electrostatic model is crystal field theory (CFT). It helps to understand, interpret, and predict the colors, magnetic behavior, and some structures of coordination compounds of transition metals.
CFT focuses on...
26.7K


