B 2016 4 2
2 1 1.1 Lennard Jones Steele *1 1.2 1.3 1. 2. 3. 4. 77 K N 2 2 2.5 nm imac 2015 Mac mini OS *1 N V T
1.3 3 1.3.1 1. imac 2. physicalchemistry 3. simulation simulation simulation simulation2 1.1 imac simulation2 1.2 1.3.2 1.2 simulation2 1. Dock 2. 3. Last login:wed Feb 25 14:03:07 on console Macintosh-2:~student$ 1 4. cd Desktop/simulation2 *2 return 5. Macintosh-2:simulation2 student$ 1.3 imac Dock *2 cd Desktop/simulation2 cd /Users student Desktop simulation2
4 1 1.3.3 1. cd PORE/Random return 2. Macintosh-2:Random student$ 3. icc cmcpran.c -o cmcpran.exe return 4. cmcpran.c(193):(col. 2)remark:LOOP WAS VECTORIZED. cmcpran.c(198):(col. 2)remark:LOOP WAS VECTORIZED. cmcpran.c(774):(col. 2)remark:LOOP WAS VECTORIZED. cmcpran.c(735):(col. 2)remark:LOOP WAS VECTORIZED. Macintosh-2:Random student$ 5../cmcPran.exe return 6. ** CANONICAL MC PROGRM ** ** Random configuration Start?? Yes=1 No=0 ** 7. 1 return 8. ------------------------------------------------------------------------------- CYCLE N 2040000000 50 E <E> FLUCTUATION IN <E> -1.7e+03-1.7e+03 4.5 Eff Wff 4.3391e+07 1.1 P <P> FLUCTUATION IN <E> 9. Macintosh-2:Random student$ 1.3.4 Random 2 N2_77.3_25.3.icRan.xyz N2_77.3_25.3.lcRan.xyz VESTA 1. VESTA Dock N2_77.3_25.3.icRan.xyz VESTA 2. 1.4(a)
1.3 5 3. (a) 1 Space-filling 4. (a) 2 Properties... 5. 1.4(b) Atoms 6. (b) 3 Radii type: van der Waals 7. 1.4(c) 1.4 VESTA (a) xyz VESTA 1 Space-filling 2 Properties... (b) Atoms 3 Radii type van der Waals OK (c)
6 1 1.3.5 cmcpran.c canonical monte carlo canonical monte carlo pore 50 N 2 Pore random *3 icc cmcpran.c -o cmcpran.exe cmcpranc.exe 2 7 constant.h Boltzmann conditionset.h./cmcpran.exe./ *4 50 (x, y, z) icpran.xyz 5 50,000,000 (x, y, z) lcpran.xyz icpran.xyz lcpran.xyz 1.5(a) (b) *5 1.5 N 2 ( 50 ) (a) (b) *3 77 K N 2 2.5 nm *4 cmcpran.exe./ cmcpran.exe./ *5
1.3 7 conditionset.h /* Common parameters */ /* */ /* Nmax Maximum particle number */ /* NCycle Length of Markov chain */ /* NEqui All ensemble averages for the thermodynamic */ /* quantities are collected over the last */ /* NCycle-NEqui configuration. */ /* N Number of particle */ #define NCycle ( 50000000 ) #define NEqui ( 25000000 ) #define Nmax ( 1000 ) int N = 50; char gas_type[5] = "N2"; /* Parameters for LJ fluid */ /* */ /* Sigmaff LJ diameter of fluid [Angstrom] */ /* Epsilonff LJ well depth of fluid [K] */ /* mw Molecular weight [kg/mol] */ /* Temp Temperature [K] */ /* DrMax maximum displacement [Angstrom] */ /* satp Satulated vapor pressure [Torr] */ #define Sigma ( 3.31 ) #define Epsilon ( 37.3 ) #define Temp ( 77.347 ) double DrMax = 5.0; #define RSiteSite ( 1.0977 ) /* Simulation box */ /* */ /* BoxLx, BoxLy, BoxLz Simulation box length for */ /* x, y, z directions [Angstrom] */ /* boxlz corresponds to the slit pore width H */ /* Volume Volume of the simulation box [Angstrom3] */ #define BoxLx ( 7.0 * Sigmaff ) #define BoxLy ( 7.0 * Sigmaff ) #define BoxLz ( 7.0 * Sigmaff ) #define Volume ( BoxLx * BoxLy * BoxLz )
8 1 constant.h /* Constant */ /* pi circle ratio */ /* kb Boltzmann constant [J/K] */ /* h Planck constant [Js] */ /* NA Avogadro number [molecule/mol] */ /* R Gas constant [J/Kmol] */ /* eec Elementary electric charge [C] */ /* Eps0 Permittivity of vacuum [F/m] (F=A^2 s^2/m^2 kg) */ #define pi ( 3.14159265358979323 ) #define kb ( 1.3807 ) //1.380658 * 10^-23 * pow(10,-23) #define h ( 6.62608 ) //6.6260755 * 10^-34 #define Na ( 6.02214 ) //6.0221367 * 10^23 * pow(10,23) #define R ( 8.31451 ) //8.314510 #define Sigmaff ( 3.615 ) #define Epsilonff ( 101.5 )
1.3 9 1.3.6 7 conditionset.h #define NCycle ( 50000000 ) #define NCycle ( 100000000 ) #define BoxLx ( 7.0 * Sigmaff ) #define BoxLx ( 10.0 * Sigmaff ) #define BoxLy ( 7.0 * Sigmaff ) #define BoxLy ( 10.0 * Sigmaff ) #define BoxLz ( 7.0 * Sigmaff ) #define BoxLz ( 10.0 * Sigmaff ) int N = 50; int N = 100; cmcpran.c conditionset.h * 6 Random Input cmcpinp.c inconf.txt 1.6 input PORE BULK *6
10 1 1.4 1. *7 N 2 77 K VESTA *8 2. N 2 VESTA 3. N 2 77 K VESTA iniconf.txt 0.00 0.00 0.00 2.00 0.00 0.00 4.00 0.00 0.00 6.00 0.00 0.00 x y z Å BoxLx BoxLy BoxLz Sigmaff (3.615) BoxLx (7.0 * Sigmaff ) BoxLx = 7.0 3.615 = 25.305Å x 12.5Å +12.5Å *7 *8 MacOS command shift 4 4 F4 PNG 1