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This research investigated Al2O3-H2O nanofluids’ conduction of heat and viscosity using molecular dynamics method. For nanofluids, consequences of the nanoparticles’ volume fraction, temperature, size, and shape were studied. EMD computed the Al2O3-H2O nanofluid viscosity, while NEMD calculated the thermal conductivity. The findings indicated the sensitivity of the nanofluid to temperature and volume fraction variations. Alongside rising volume fraction, viscosity and conduction of heat likewise rise. When the temperature rises, the viscosity will decrease, and the thermal conductivity will increase. And the variation trend is the same as the experimental value. At the same temperature, the particle size of the nanoparticles becomes smaller, the specific surface area of the particles becomes larger, and the viscosity and thermal conductivity of the nanofluids become larger. And get the shape of the nanoparticles at the time of low volume fraction of greater effects on the viscosity and thermal conductivity of nanofluids, but in the case of high-volume fraction, volume fraction increases nano fluid viscosity and thermal conductivity coefficient is bigger.