zero++
指令
查看帮助
./network
关键孔径
./network -ha -res EDI.cssr
得到:
EDI.res 4.89082 3.03868 4.81969
孔道维度分析
./network -chan probe_radius input_structure.cssr
./network -ha -chan 1.5 EDI.cssr
得到:
EDI.chan 1 channels identified of dimensionality 1
Channel 0 4.89082 3.03868 4.89082
可及表面积/体积分析
./network -sa chan_radius probe_radius num_samples outputfile.sa input_structure.cssr
./network -ha -sa 1.2 1.2 2000 EDI.cssr
或
./network -vol chan_radius probe_radius num_samples outputfile.vol input_structure.cssr
./network -ha -vol 1.2 1.2 50000 EDI.cssr
得到:
@ EDI.sa Unitcell_volume: 307.484 Density: 1.62239
ASA_A^2: 60.7713 ASA_m^2/cm^3: 1976.4 ASA_m^2/g: 1218.21
NASA_A^2: 0 NASA_m^2/cm^3: 0 NASA_m^2/g: 0
或
@ EDI.vol Unitcell_volume: 307.484 Density: 1.62239
AV_A^3: 22.6493 AV_Volume_fraction: 0.07366 AV_cm^3/g: 0.0454022
NAV_A^3: 0 NAV_Volume_fraction: 0 NAV_cm^3/g: 0
孔道占据体积分析
./network -volpo chan_radius probe_radius num_samples outputfile.vol input_structure.cssr
./network -ha -volpo 1.2 1.2 50000 EDI.cssr
得到：
@ EDI.volpo Unitcell_volume: 307.484 Density: 1.62239
POAV_A^3: 131.284 POAV_Volume_fraction: 0.42696 POAV_cm^3/g: 0.263168
PONAV_A^3: 0 PONAV_Volume_fraction: 0 PONAV_cm^3/g: 0
孔径分布
./network -psd chan_radius probe_radius num_samples outputfile.psd input_structure.cssr
./network -ha -psd 1.2 1.2 50000 EDI.cssr
用-vpsd的话得到的vpsdpts文件可用来可视化。
格式转换
./network -xyz EDI.cssr
./network -v1 EDI.cssr
参考资料
- Zeo++教程
- Using Zeo++
- Cases
- Molecular Dynamics Simulations of Gas Selectivity in Amorphous Porous Molecular Solids
porE
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