Published January 2004
| Version v1
Journal article
Theoretical study of polymeric fragments of niobium oxyhydrate
- 1. Yuzhno-Ural'skij Gosudarstvennyj Univ., Chelyabinsk (Russian Federation)
- 2. Chelyabinskij Gosudarstvennyj Univ., Chelyabinsk (Russian Federation)
Description
Structural unit components of niobium oxyhydrate gel were modeled. It was shown that particles with polymerization degrees of 1, 4, 6 and 8 are thermodynamically favorable structural units for these oxyhydrates. The structures of these particles were determined. The structure of the hydration environment of the structural units of niobium oxyhydrate was modeled. The number of structurally bonded water molecules and the compositions of the first and second hydration shells around the structural units of the niobium oxyhydrate gel were determined. Comparison of the calculated energy characteristics of the niobium oxyhydrate gel shows a good agreement with experimental data
Abstract (Russian)
Проведено моделирование структурных единиц, составляющих гель оксигидрата ниобия. Показано, что термодинамически выгодными структурными единицами данных оксигидратов являются частицы со степенями полимеризации 1, 4, 6, 8. Определена структура данных частиц. Проведено моделирование структуры гидратного окружения структурных единиц оксигидрата ниобия. Определено количество молекул структурно-связанной воды, а также состав первой и второй гидратной оболочек структурных единиц геля оксигидрата ниобия. Сопоставление расчетных энергетических характеристик геля оксигидрата ниобия с экспериментальными данными подтвердило их хорошее согласиеAdditional details
Additional titles
- Original title (Russian)
- Теоретическое исследование полимерных фрагментов оксигидрата ниобия
Publishing Information
- Journal Title
- Zhurnal Neorganicheskoj Khimii
- Journal Volume
- 49
- Journal Issue
- 1
- Journal Page Range
- p. 79-83
- ISSN
- 0044-457X
- CODEN
- ZNOKAQ
INIS
- Country of Publication
- Russian Federation
- Country of Input or Organization
- Russian Federation
- INIS RN
- 36038091
- Subject category
- S37: INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY;
- Descriptors DEI
- AQUEOUS SOLUTIONS; CHEMICAL COMPOSITION; COMPUTERIZED SIMULATION; CONCENTRATION RATIO; ENERGY; FORMATION HEAT; GELS; HYDRATES; INORGANIC POLYMERS; MOLECULAR STRUCTURE; NIOBIUM HYDROXIDES; NIOBIUM OXIDES; STRUCTURAL CHEMICAL ANALYSIS
- Descriptors DEC
- CHALCOGENIDES; COLLOIDS; DISPERSIONS; ENTHALPY; HOMOGENEOUS MIXTURES; HYDROGEN COMPOUNDS; HYDROXIDES; MIXTURES; NIOBIUM COMPOUNDS; OXIDES; OXYGEN COMPOUNDS; PHYSICAL PROPERTIES; POLYMERS; REACTION HEAT; REFRACTORY METAL COMPOUNDS; SIMULATION; SOLUTIONS; THERMODYNAMIC PROPERTIES; TRANSITION ELEMENT COMPOUNDS
Optional Information
- Notes
- 8 refs., 3 figs., 2 tabs.