Accelerated Molecular Dynamics of Temperature-Programed Desorption

被引：21

作者：

Becker, Kelly E. ^{[1
]}

Mignogna, Maria H. ^{[1
]}

Fichthorn, Kristen A. ^{[1
,2
]}

机构：

[1] Penn State Univ, Dept Chem Engn, University Pk, PA 16802 USA

[2] Penn State Univ, Dept Phys, University Pk, PA 16802 USA

来源：

PHYSICAL REVIEW LETTERS | 2009年 / 102卷 / 04期

基金：

美国国家科学基金会;

关键词：

THERMAL-DESORPTION; INFREQUENT EVENTS; KINETIC-PARAMETERS; N-ALKANES; ENERGETICS; SPECTRA; ADSORBATE; GRAPHITE; ENERGIES; SURFACES;

D O I：

10.1103/PhysRevLett.102.046101

中图分类号：

O4 [物理学];

学科分类号：

070305 [高分子化学与物理];

摘要：

We use accelerated molecular dynamics to simulate temperature-programed desorption (TPD) of n-pentane from the basal plane of graphite in the first atomistic simulations to probe TPD over laboratory time scales. Although the simulated TPD spectra agree with experiment, a detailed analysis reveals underlying kinetic phenomena that contrast the standard experimental interpretation and opens new possibilities for understanding molecular kinetics at solid surfaces.

引用

页数：4

共 30 条

[1]

RATTLE - A VELOCITY VERSION OF THE SHAKE ALGORITHM FOR MOLECULAR-DYNAMICS CALCULATIONS [J].

ANDERSEN, HC .

JOURNAL OF COMPUTATIONAL PHYSICS, 1983, 52 (01) :24-34

[2]

Accelerated molecular dynamics simulation of the thermal desorption of n-alkanes from the basal plane of graphite [J].

Becker, Kelly E. ;

Fichthorn, Kristen A. .

JOURNAL OF CHEMICAL PHYSICS, 2006, 125 (18)

[3]

MOLECULAR-DYNAMICS WITH COUPLING TO AN EXTERNAL BATH [J].

BERENDSEN, HJC ;

POSTMA, JPM ;

VANGUNSTEREN, WF ;

DINOLA, A ;

HAAK, JR .

JOURNAL OF CHEMICAL PHYSICS, 1984, 81 (08) :3684-3690

[4]

Structural models and thermal desorption energetics for multilayer assemblies of the n-alkanes on Pt(111) [J].

Bishop, AR ;

Girolami, GS ;

Nuzzo, RG .

JOURNAL OF PHYSICAL CHEMISTRY B, 2000, 104 (04) :754-763

[5]

ANALYSIS OF THERMAL DESORPTION MASS-SPECTRA .1. [J].

CHAN, CM ;

ARIS, R ;

WEINBERG, WH .

APPLIED SURFACE SCIENCE, 1978, 1 (03) :360-376

[6]

Thermal desorption of large molecules from solid surfaces [J].

Fichthorn, KA ;

Miron, RA .

PHYSICAL REVIEW LETTERS, 2002, 89 (19)

[7]

MOLECULAR-DYNAMICS OF INFREQUENT EVENTS - THERMAL-DESORPTION OF XENON FROM A PLATINUM SURFACE [J].

GRIMMELMANN, EK ;

TULLY, JC ;

HELFAND, E .

JOURNAL OF CHEMICAL PHYSICS, 1981, 74 (09) :5300-5310

[8]

EVALUATION OF FLASH DESORPTION SPECTRA [J].

HABENSCHADEN, E ;

KUPPERS, J .

SURFACE SCIENCE, 1984, 138 (01) :L147-L150

[9]

HOOD ES, 1985, PHYS REV LETT, V55, P2437, DOI 10.1103/PhysRevLett.55.2437

[10]

Development and testing of the OPLS all-atom force field on conformational energetics and properties of organic liquids [J].

Jorgensen, WL ;

Maxwell, DS ;

TiradoRives, J .

JOURNAL OF THE AMERICAN CHEMICAL SOCIETY, 1996, 118 (45) :11225-11236

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