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[资源]
比表面积与孔径分布计算软件poreblazer_v3.0.2
比表面积与孔径分布计算软件poreblazer_v3.0.2
怎样使用见压缩包里的readme.txt
可以计算MOF的比表面积,孔体积,孔径分布,比表面积等。
http://1000eb.com/rvur
付:分析结果
!-------------------------------------------------------!
! Welcome to Poreblazer_v3.0.2/Linux/Windows XP !
! Developed by: Lev Sarkisov, 2012 !
! Cite: Sarkisov, Harrison, Molecular Simulation, 2011 !
!-------------------------------------------------------!
Step 1/8
!-------------------------------------------------------!
! Proceed with initialization and data input !
!-------------------------------------------------------!
!-------------------------------------------------------!
! Initialization complete !
!-------------------------------------------------------!
Step 2/8
!-------------------------------------------------------!
! Starting preliminary lattice calculations !
!-------------------------------------------------------!
!-------------------------------------------------------!
! Preliminary lattice complete !
!-------------------------------------------------------!
Step 3/8
!-------------------------------------------------------!
! Generation of helium-accessible lattice !
!-------------------------------------------------------!
!-------------------------------------------------------!
! Generation of helium-accessible lattice complete !
!-------------------------------------------------------!
Step 4/8
!-------------------------------------------------------!
! Generation of nitrogen-accessible lattice !
!-------------------------------------------------------!
!-------------------------------------------------------!
! Generation of nitrogen-accessible lattice complete !
!-------------------------------------------------------!
Step 5/8
!-------------------------------------------------------!
! Starting pore volume calculations !
!-------------------------------------------------------!
System volume in A^3: 5769.914
System mass, g/mol: 4929.100
System density, g/cm^3: 1.419
-------------------------------------------------------
If calculated density is different from the reported
crystallagraphic one, make sure you remove unresolved
atoms from the adsrobent structure file
------------------------------------------------------
Helium volume in A^3: 2172.537
Helium volume in cm^3/g: 0.265
Geometric (point accessible) volume in A^3: 2572.845
Geometric (point accessible) volume in cm^3/g: 0.314
!-------------------------------------------------------!
! Pore volume calculations complete !
!-------------------------------------------------------!
Step 6/8
!-------------------------------------------------------!
! Starting surface area calculations !
!-------------------------------------------------------!
Accessible surface area in A^2: 331.01(比表面积)
Accessible surface area per volume in m^2/cm^3: 573.68
Accessible surface area per mass in m^2/g: 404.41
!-------------------------------------------------------!
! Surface area calculations complete !
!-------------------------------------------------------!
Step 7/8
!-------------------------------------------------------!
! Starting pore size distribution calculations !
!-------------------------------------------------------!
Cumulative PSD and differential PSD
have been stored in files psd_cumulative.txt
and psd.txt
!-------------------------------------------------------!
! Pore size distribution calculations complete !
!-------------------------------------------------------!
Step 8/8
!-------------------------------------------------------!
! Starting limiting pore diameter and maximum pore size !
! analysis !
!-------------------------------------------------------!
Pore limiting diameter in A: 5.40(孔径分布)
Maximum pore diameter in A: 7.01
The system is percolated in 1 dimension (channels)(孔道维数)
!-------------------------------------------------------!
! Limiting pore diameter and maximum pore size !
! analysis complete !
!-------------------------------------------------------!
!-------------------------------------------------------!
! Simulation complete !
!-------------------------------------------------------! |
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