COSMOtherm 量子化學軟體-生化統計分析軟體/新永資訊有限公司

COSMOtherm 量子化學軟體

COSMOtherm 量子化學軟體
編號
類別

生化統計分析軟體
介紹

COSMOtherm 是液體預測特性計算的通用工具，以獨特的方式結合了量子化學和熱力學。它計算幾乎任何純液體或混合液體中幾乎任何分子在可變溫度下的化學勢，即它預測分子在特定液體環境中的快樂程度。這是預測工業應用或學術研究所需的多種特性的關鍵，包括溶解度、分配、蒸氣壓和完整的相圖。與其他幾種可用方法相比，COSMOtherm 能夠通過應用熱力學一致方程來預測作為濃度和溫度函數的特性。
價格

推文

產品規格
COSMOtherm quantum chemistry software
系統需求

COSMOtherm quantum chemistry software

THE LEADING COSMO-RS APPLICATION IN SOLVATION CHEMISTRY
Benefits
• Simple and fast thermodynamic property prediction
• Reliable, robust and predictive into unknown areas due
   to unique first principles approach.
• Versatile and powerful toolbox suited equally for non-
specialists and simulation experts
Predictable properties
• Solubility of liquids, solids and gases
• Activity coefficients, two-phase partitioning (e.g. LogP),
   liquid extraction
• Conformer relevance in different mixtures
• Phase behavior: liquid-liquid, liquid-vapor
and liquid-solid equilibria
• Vapor pressures, free energy of solvation, Henry's
   law constant
• pka, dependence of chemical reaction equilibria on
   the solvent
• Energy of transfer to a flat liquid-liquid interface
• Micelle and membrane partitioning
• Interfacial tension, adsorption and environmental properties
Ready out of the box
COSMOtherm features an easy to use graphical interface to allow users to focus more on research and less on the software. In addition, the completely input file-oriented command line version allows seamless integration into existing workflows or batch processing. The greatest advantages of COSMOtherm are its general applicability and its high predictivity. Once integrated into the workflow, it can be applied to almost the complete range of organic chemistry without needing a scientist to think about missing parameters or applicability for a specific case.
Fewer complications
• No missing parameters as in force-field simulations, UNIFAC or equations of state
• No case-specific choices of any kind
• Predictivity far beyond fitting sets
• Multifunctional and complex compounds are welcome
• Results within seconds or minutes
• (a time-consuming DFT calculation has to be conducted
   for each molecule once, the results are then stored and
   can be reused for all properties and mixtures later on)
Application Range
• Limited to incompressible liquids, sufficiently below
the critical point
• Gas phase chemical potential is only valid for ideal gases
• Polymers can only be predicted as solvents for small molecules
• Long-range interactions of ions are missing
(e. g. Debye-Hückel term)

系統需求

OS:
Windows Vista, 7, 8 and 10 (32 and 64 bit)