Lennard Jones Steele * K N nm imac 2015 Mac mini OS *1 N V T

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2 Lennard Jones Steele * K N nm imac 2015 Mac mini OS *1 N V T

3 imac 2. physicalchemistry 3. simulation simulation simulation simulation2 1.1 imac simulation simulation2 1. Dock 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 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 CYCLE N E <E> FLUCTUATION IN <E> -1.7e e Eff Wff e P <P> FLUCTUATION IN <E> 9. Macintosh-2:Random student$ 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 (a)

5 (a) 1 Space-filling 4. (a) 2 Properties (b) Atoms 6. (b) 3 Radii type: van der Waals (c) 1.4 VESTA (a) xyz VESTA 1 Space-filling 2 Properties... (b) Atoms 3 Radii type van der Waals OK (c)

6 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 nm *4 cmcpran.exe./ cmcpran.exe./ *5

7 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 ( ) #define NEqui ( ) #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 ( ) double DrMax = 5.0; #define RSiteSite ( ) /* 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 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 ( ) #define kb ( ) // * 10^-23 * pow(10,-23) #define h ( ) // * 10^-34 #define Na ( ) // * 10^23 * pow(10,23) #define R ( ) // #define Sigmaff ( ) #define Epsilonff ( )

9 conditionset.h #define NCycle ( ) #define NCycle ( ) #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 *7 N 2 77 K VESTA *8 2. N 2 VESTA 3. N 2 77 K VESTA iniconf.txt x y z Å BoxLx BoxLy BoxLz Sigmaff (3.615) BoxLx (7.0 * Sigmaff ) BoxLx = = Å x 12.5Å +12.5Å *7 *8 MacOS command shift 4 4 F4 PNG 1

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Microsoft Word - ●ipho-text３目次国際物理オリンピック研修用テキスト Ⅲ 熱物理相対論量子力学特定非営利活動法人物理オリンピック日本委員会 1 1.1 1 1. 1.3 3 1.4 4 1.5 6 1.6 7 1.7 9 11.1 11. 0.3 1 6 3.1 6 3. -9 3.3 - -- 31 3.4 --33 39 4.1 39 4. 40 4.3 4 4.4 44 4.5 47 5 5.1 5 5. 5 5.3