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Monte Carlo Simulation of Liquid Self-diffusion with Surface Relaxation
CAI Shuhui, CHEN Qiaolong, CAI Congbo
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    2009, 26 (1): 42-48.  
Abstract282)      PDF (349KB)(1613)      
Time-dependent self-diffusion coefficients and magnetization attenuation of liquid with surface relaxation in porous media in an infinitely long cylinder are calculated with Monte Carlo random walk method.Relationship between parameters of NMR relaxation and random walk is obtained.In fast-diffusion area, magnetization of nuclear spins attenuates exponentially,and self-diffusion coefficients are independent of surface relaxivity within short diffusion time.In slow-diffusion area,both magnetization attenuation and self-diffusion coefficients are independent of surface relaxivity within short diffusion time.These results agree well with theoretical analysis.Surfaceto-volume ratio and pore size can be determined.
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VALENCE-BAND OFFSETS OF TERNARY ALLOY HETEROJUNCTIONS (AlP)x(Si2)1-x/GaP AND (GaP)x(Si2)1-x/GaP
Cai Shuhui, Zheng Jincheng, Wang Renzhi, Zheng Yongmei
CHINESE JOURNAL OF COMPUTATIONAL PHYSICS    1997, 14 (S1): 542-544.  
Abstract223)      PDF (137KB)(957)      
The valence band offsets ΔEv(x) as a function of the alloy compositon x of two typical lattice matched ternary alloy heterojunctions (AlP)x(Si2)1-x/GaP and (GaP)x(Si2)1-x/GaP are studied by using the average bond energy theory in conjunction with the cluster expansion method.It is shown that the variations of ΔEv(x) at (AlP)x(Si2)1-x/GaP and (GaP)x(Si2)1-x/GaP are nonlinear and non monotonous.The calculated results of ΔEv are in very good agreement with the data previously reported.
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