An analysis of the molecular dynamics of ethanol solvated by water molecules in the absence and presence of a Pt surface has been performed using DL_POLY_2.19 code. The structure and diffusion properties of an ethanol...An analysis of the molecular dynamics of ethanol solvated by water molecules in the absence and presence of a Pt surface has been performed using DL_POLY_2.19 code. The structure and diffusion properties of an ethanol–water system have been studied at various temperatures from 250 to 600 K. We have measured the self-diffusion coefficients of the 50:50% ethanol–water solution;in the absence of a Pt surface our results show an excellent agreement–within an error of 7.4% – with the experimental data. An increase in the self-diffusion coefficients with the inclusion of a Pt surface has been observed. The estimation of the diffusion coefficients of both water and ethanol in the presence of a Pt surface shows that they obey the Arrhenius equation;the calculated activation energies of diffusion of ethanol and water are 2.47 and 2.98 Kcal/mole, respectively. The radial distribution function graphs and density profiles have been built;their correlations with the self-diffusion coefficients of both ethanol and water molecules are also illustrated.展开更多
The following results are obtained： （1） The graph Cm^m· Pt is odd arithmetic when （i） m ≡ 0 （mod 2） and t=m or m ＋ 1; （ii） m ≡ 1 （mod 2） and t=m ＋ 1. （2） The graph C2m^m is odd arithmetic when （...The following results are obtained： （1） The graph Cm^m· Pt is odd arithmetic when （i） m ≡ 0 （mod 2） and t=m or m ＋ 1; （ii） m ≡ 1 （mod 2） and t=m ＋ 1. （2） The graph C2m^m is odd arithmetic when （i） m=2,4 and n is any positive integer; （ii） m=3 and n is even. （3） The graph Cm^m, is odd arithmetic when m=4n and t=2. （4） Pm＋1^n is odd arithmetic when （i） n is odd; （ii） m 〈 3 and n is any positive integer. （5） Windmill graph Kn^t is odd arithmetic if and only if n=2. （6） Cycle Cn is odd arithmetic if and only if n ≡ 0 （mod 4）. （7） For any positive integer n and any positive integer m, Km,n is odd arithmetic.展开更多
文摘An analysis of the molecular dynamics of ethanol solvated by water molecules in the absence and presence of a Pt surface has been performed using DL_POLY_2.19 code. The structure and diffusion properties of an ethanol–water system have been studied at various temperatures from 250 to 600 K. We have measured the self-diffusion coefficients of the 50:50% ethanol–water solution;in the absence of a Pt surface our results show an excellent agreement–within an error of 7.4% – with the experimental data. An increase in the self-diffusion coefficients with the inclusion of a Pt surface has been observed. The estimation of the diffusion coefficients of both water and ethanol in the presence of a Pt surface shows that they obey the Arrhenius equation;the calculated activation energies of diffusion of ethanol and water are 2.47 and 2.98 Kcal/mole, respectively. The radial distribution function graphs and density profiles have been built;their correlations with the self-diffusion coefficients of both ethanol and water molecules are also illustrated.
基金the Natural Science Foundation of Hebei Province and Mathematical Center （No. 08M002）.
文摘The following results are obtained： （1） The graph Cm^m· Pt is odd arithmetic when （i） m ≡ 0 （mod 2） and t=m or m ＋ 1; （ii） m ≡ 1 （mod 2） and t=m ＋ 1. （2） The graph C2m^m is odd arithmetic when （i） m=2,4 and n is any positive integer; （ii） m=3 and n is even. （3） The graph Cm^m, is odd arithmetic when m=4n and t=2. （4） Pm＋1^n is odd arithmetic when （i） n is odd; （ii） m 〈 3 and n is any positive integer. （5） Windmill graph Kn^t is odd arithmetic if and only if n=2. （6） Cycle Cn is odd arithmetic if and only if n ≡ 0 （mod 4）. （7） For any positive integer n and any positive integer m, Km,n is odd arithmetic.
