TY - JOUR ID - 15177 TI - Calculation of Physical Properties of the Methanol-Water Mixture Using Molecular Dynamics Simulation JO - Iranian Journal of Chemical Engineering(IJChE) JA - IJCHE LA - en SN - 1735-5397 Y1 - 2009 PY - 2009 VL - 6 IS - 4 SP - 62 EP - 72 KW - Molecular Dynamics Simulation KW - Einstein equation KW - Diffusion coefficient KW - Hydrogen bond DO - N2 - In this study some properties ofthe methanol-water mixture such as diffusivity, density, viscosity, and hydrogen bonding were calculated at different temperatures and atmospheric pressure using molecular dynamics simulations (MDS). The results were compared with the available experimental data as well as some theoretical models; overall indicating a good agreement. This shows the useful and effective application of MDS for determination ofphysical properties. UR - https://www.ijche.com/article_15177.html L1 - https://www.ijche.com/article_15177_f54e435fa842b89010f3e21171ea9b35.pdf ER -