Computer simulation of ethylene physisorption on graphite

被引：11

作者：

Bottani, EJ ^{[1
]}

机构：

[1] Inst Invest Fisicoquim Teor & Aplicadas, RA-1900 La Plata, Argentina

来源：

LANGMUIR | 1999年 / 15卷 / 17期

关键词：

D O I：

10.1021/la980615y

中图分类号：

O6 [化学];

学科分类号：

0703 ;

摘要：

Grand canonical Monte Carlo (GCMC) simulations of ethylene physisorption on the basal plane of graphite are reported. The calculated isotherms are compared with experimental results at several temperatures. The maximum surface coverage studied is close to one monolayer. The ethylene molecules are described as six Lennard-Jones interaction sites. Three models are compared to introduce the quadrupolar interactions. The isosteric heat of adsorption at zero coverage is also calculated, and the obtained value is compared with experimental results obtained by other authors.

引用

页码：5574 / 5577

页数：4

共 17 条

[1] EQUILIBRIUM CONFORMATION AND SURFACE MOTION OF HYDROCARBON MOLECULES PHYSISORBED ON GRAPHITE [J].

BATTEZZATI, L ;

PISANI, C ;

RICCA, F .

JOURNAL OF THE CHEMICAL SOCIETY-FARADAY TRANSACTIONS II, 1975, 71 :1629-1639

[2] A SIMULATION/EXPERIMENTAL STUDY OF THE THERMODYNAMIC PROPERTIES OF CARBON-DIOXIDE ON GRAPHITE [J].

BOTTANI, EJ ;

BAKAEV, V ;

STEELE, W .

CHEMICAL ENGINEERING SCIENCE, 1994, 49 (17) :2931-2939

[3] HENRYS LAW CONSTANTS AND GAS-SOLID POTENTIAL FOR CO2 ON GRAPHITIZED CARBON-BLACKS [J].

BOTTANI, EJ ;

ISMAIL, IMK ;

BOJAN, MJ ;

STEELE, WA .

LANGMUIR, 1994, 10 (10) :3805-3808

[4] THE GRAND-CANONICAL ENSEMBLE MONTE-CARLO SIMULATION OF NITROGEN ON GRAPHITE [J].

BOTTANI, EJ ;

BAKAEV, VA .

LANGMUIR, 1994, 10 (05) :1550-1555

[5]

deTorre LEC, 1996, LANGMUIR, V12, P5399

[6] STUDY OF A FLUID-SOLID INTERFACE OVER A WIDE DENSITY RANGE INCLUDING THE CRITICAL REGION .2. SPREADING PRESSURE AND ENTHALPY OF ADSORPTION OF ETHYLENE-GRAPHITE [J].

FINDENEGG, GH ;

SPECOVIUS, J .

BERICHTE DER BUNSEN-GESELLSCHAFT-PHYSICAL CHEMISTRY CHEMICAL PHYSICS, 1980, 84 (07) :696-701

[7]

GUBBINS KE, 1973, APPL STAT MECH THERM, P447

[8] A MOLECULAR-DYNAMICS SIMULATION OF LIQUID BENZENE ADSORBED ON GRAPHITE [J].

HENTSCHKE, R ;

SCHURMANN, BL .

SURFACE SCIENCE, 1992, 262 (1-2) :180-188

[9]

HIRSCHFELDER JO, 1961, MOL THEORY GASES LIQ, P1028

[10] PHASE-TRANSITIONS OF ETHYLENE ON GRAPHITE [J].

KIM, HK ;

FENG, YP ;

ZHANG, QM ;

CHAN, MHW .

PHYSICAL REVIEW B, 1988, 37 (07) :3511-3523

← 1 2 →