MOLECULAR-DYNAMICS SIMULATION OF A LANGMUIR-BLODGETT-FILM

被引：126

作者：

MOLLER, MA ^{[1
]}

TILDESLEY, DJ ^{[1
]}

KIM, KS ^{[1
]}

QUIRKE, N ^{[1
]}

机构：

[1] BP RES CTR,SUNBURY TW16 7LN,MIDDX,ENGLAND

来源：

JOURNAL OF CHEMICAL PHYSICS | 1991年 / 94卷 / 12期

关键词：

D O I：

10.1063/1.460071

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

The structure and dynamics of a Langmuir-Blodgett film of stearic acid, physisorbed on graphite, have been examined by a combination of energy minimization and molecular dynamics. The model predicts that the molecules of this system are normal to the surface at head group areas below 21 angstrom 2, but tilted away from the normal at head group areas above 21 angstrom 2, and that this change occurs over a very small range in head group area. The system exhibited cooperative reorientations involving the average tilt and precessional angles. Gauche bond defects tended to appear near the ends of the molecules, and did not open up any significant free volume within the layer.

引用

页码：8390 / 8401

页数：12

共 76 条

[1] LANGMUIR-BLODGETT FILMS
AGARWAL, VK
[J]. PHYSICS TODAY, 1988, 41 (06) : 40 - 46
[2] SPONTANEOUSLY ORGANIZED MOLECULAR ASSEMBLIES .2. QUANTITATIVE INFRARED SPECTROSCOPIC DETERMINATION OF EQUILIBRIUM STRUCTURES OF SOLUTION-ADSORBED NORMAL-ALKANOIC ACIDS ON AN OXIDIZED ALUMINUM SURFACE
ALLARA, DL
NUZZO, RG
[J]. LANGMUIR, 1985, 1 (01) : 52 - 66
[3] Allen M.P., 1987, COMPUTER SIMULATION
[4] [Anonymous], 1974, INTERACTION GASES SO
[5] FOURIER-TRANSFORM IR SPECTROSCOPY OF PROTONATED CADMIUM ARACHIDATE LAYERS IN DIFFERENT POSITIONS OF A PERDEUTERATED MULTILAYER
ARNDT, T
BUBECK, C
[J]. THIN SOLID FILMS, 1988, 159 : 443 - 449
[6] CHARACTERIZATION OF STRUCTURAL AND DYNAMICAL BEHAVIOR IN MONOLAYERS OF LONG-CHAIN MOLECULES USING MOLECULAR-DYNAMICS CALCULATIONS
BAREMAN, JP
CARDINI, G
KLEIN, ML
[J]. PHYSICAL REVIEW LETTERS, 1988, 60 (21) : 2152 - 2154
[7] POLYMERIZATION IN LANGMUIR-BLODGETT FILMS AND RESIST APPLICATIONS
BARRAUD, A
[J]. THIN SOLID FILMS, 1983, 99 (1-3) : 317 - 321
[8] X-RAY-DIFFRACTION STUDY OF A LANGMUIR MONOLAYER OF C21H43OH
BARTON, SW
THOMAS, BN
FLOM, EB
RICE, SA
LIN, B
PENG, JB
KETTERSON, JB
DUTTA, P
[J]. JOURNAL OF CHEMICAL PHYSICS, 1988, 89 (04) : 2257 - 2270
[9] VARIATION OF YIELD WITH THICKNESS IN SIMS AND PDMS - MEASUREMENTS OF SECONDARY ION EMISSION FROM ORGANIZED MOLECULAR FILMS
BOLBACH, G
BEAVIS, R
DELLANEGRA, S
DEPRUN, C
ENS, W
LEBEYEC, Y
MAIN, DE
SCHUELER, B
STANDING, KG
[J]. NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION B-BEAM INTERACTIONS WITH MATERIALS AND ATOMS, 1988, 30 (01) : 74 - 82
[10] INFRARED AND ELECTRON-DIFFRACTION STUDIES OF TRANSIENT STAGES IN VERY THIN LANGMUIR-BLODGETT FILMS
BONNEROT, A
CHOLLET, PA
FRISBY, H
HOCLET, M
[J]. CHEMICAL PHYSICS, 1985, 97 (2-3) : 365 - 377

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