Search Results - subject:"Molecular simulation"

Carbon dioxide adsorption thermodynamics and mechanisms on MCM-41 supported polyethylenimine prepared by wet impregnation method

Wang, Weilong; Li, Jiang; Wei, Xiaolan; Ding, Jing; … - In: Applied Energy 142 (2015) C, pp. 221-228

Amine-functionalized sorbents prepared by wet impregnation method shows great promises for CO2 capture from real flue gas in power plants. The objective of this work is to understand CO2 adsorption thermodynamics and mechanisms at varied polyethylenimine (PEI) loadings on mesoporous MCM-41 by...

Persistent link: https://www.econbiz.de/10011208366

Statistical mechanical theory of fluid mixtures

Zhao, Yueqiang; Wu, Zhengming; Liu, Weiwei - In: Physica A: Statistical Mechanics and its Applications 393 (2014) C, pp. 62-75

activity coefficient γi derived in this work make the fluid phase equilibrium calculations can be performed by molecular … simulation simply and efficiently, or by the statistical thermodynamic approach (based on the saturated-vapor pressure of pure …

Persistent link: https://www.econbiz.de/10011058337

Small-molecule gas sorption and diffusion in coal: Molecular simulation

Hu, Haixiang; Li, Xiaochun; Fang, Zhiming; Wei, Ning; … - In: Energy 35 (2010) 7, pp. 2939-2944

and compared based on molecular simulation. The calculated diffusion coefficient of CO2 was in the order of 10−9 m2/s …

Persistent link: https://www.econbiz.de/10011055130

Anomalous multifractal spectrum of aggregating Lennard-Jones particles with Brownian dynamics

Opheusden, Joost H.J. van; Bos, Martin T.A.; van der … - In: Physica A: Statistical Mechanics and its Applications 227 (1996) 3, pp. 183-196

We perform a Brownian Dynamics simulation of Lennard-Jones particles at low density and temperature. From an initially homogeneous but random configuration the system flocculates into a fractal gel. We have found that the bicontinous structures formed can be characterized by a fractal...

Persistent link: https://www.econbiz.de/10010587472