科技创新导报
科技創新導報
과기창신도보
SCIENCE AND TECHNOLOGY CONSULTING HERALD
2012年
5期
144-145
,共2页
水模型%甲醇%扩散系数
水模型%甲醇%擴散繫數
수모형%갑순%확산계수
water model%Methanol%Diffusion coefficient
本文对不同水模型的甲醇水混合溶液的扩散性质做了研究，模拟所得结果与文献值很接近。甲醇的扩散系数随甲醇质量浓度增加而增大，TIP3P、TIP4P，TIP5P水的扩散系数随甲肆浓度增加而减小，采用TIP4P和TIP5P水模型所得结果与实验值更为接近，TIP3P水模型扩散系数较实验值精有偏低。
本文對不同水模型的甲醇水混閤溶液的擴散性質做瞭研究，模擬所得結果與文獻值很接近。甲醇的擴散繫數隨甲醇質量濃度增加而增大，TIP3P、TIP4P，TIP5P水的擴散繫數隨甲肆濃度增加而減小，採用TIP4P和TIP5P水模型所得結果與實驗值更為接近，TIP3P水模型擴散繫數較實驗值精有偏低。
본문대불동수모형적갑순수혼합용액적확산성질주료연구，모의소득결과여문헌치흔접근。갑순적확산계수수갑순질량농도증가이증대，TIP3P、TIP4P，TIP5P수적확산계수수갑사농도증가이감소，채용TIP4P화TIP5P수모형소득결과여실험치경위접근，TIP3P수모형확산계수교실험치정유편저。
The self-diffusion coefficient of water-methanol mixtures with various water models （including TIP3P,TIP4P,and TIP5P） are performed by means of molecular dynamics simulations. Compared with the experimental value,simulation results are better with the experimental values. The diffusion coefficient of methanol with the increase of methanol concentration,the diffusion coefficient of TIP3P,TIP4P and TIP5P water model decreases with increasing concentration of methanol,the diffusion constant of water with TIP4P model and TIP5P model are more close to the experimental value,the diffusion constant of water with TIP3P model is slightly lower.
