1990
DOI: 10.1107/s0108767390008777
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The simulation of condensed phases in cyclohexane clusters

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Cited by 15 publications
(10 citation statements)
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References 16 publications
(17 reference statements)
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“…At low temperatures in the MD runs it is very short in comparison with the librational damping time seen in Figure 2. A more intuitively agreeable relaxation time of the diffusing, oscillating molecules is ZD, derived according to the model of a diffusing Langevin librator (see Appendix) where zD = 2Z/[( -(E2 -16k,J)"2] (7) At 130 K the result ZD = 0.7 ps is 35-fold larger than t33 and corresponds plausibly with the damping evident in Figure 2 (which damping was not used in the evaluation of ZD). When the temperature rises to 205 K, the temperature of the highresolution neutron study, however, the extrapolated value of (E2 -1 6 k d becomes negative, implying a damped oscillatory behavior of the quantity ([&t-to)]*), and a only a single relaxation is given by the model, that corresponding to 2 3 3 .…”
Section: Discussionmentioning
confidence: 61%
See 1 more Smart Citation
“…At low temperatures in the MD runs it is very short in comparison with the librational damping time seen in Figure 2. A more intuitively agreeable relaxation time of the diffusing, oscillating molecules is ZD, derived according to the model of a diffusing Langevin librator (see Appendix) where zD = 2Z/[( -(E2 -16k,J)"2] (7) At 130 K the result ZD = 0.7 ps is 35-fold larger than t33 and corresponds plausibly with the damping evident in Figure 2 (which damping was not used in the evaluation of ZD). When the temperature rises to 205 K, the temperature of the highresolution neutron study, however, the extrapolated value of (E2 -1 6 k d becomes negative, implying a damped oscillatory behavior of the quantity ([&t-to)]*), and a only a single relaxation is given by the model, that corresponding to 2 3 3 .…”
Section: Discussionmentioning
confidence: 61%
“…Pawley and co-workers, in particular, have published a number of illuminating conclusions based on MD studies of plastically crystalline substances. [2][3][4][5][6][7][8][9] The aim of the present paper is to examine what can be learned about molecular motions in the tetragonal phase1011 of tertbutyl chloride from an MD investigation. Our attention was drawn to this orientationally disordered phase III of the material when we found it possible to monitor the kinetics of the solidstate phase change between phase III and phase IV (ordered monoclinic) in clusters undergoing evaporative cooling in supersonic flow.…”
Section: Introductionmentioning
confidence: 99%
“…Apart from the easy calculation, due to the absence of boundary conditions, it is thought that such simulations can be of interest for modelling surface initiated transitions (such as melting, for instance) and also in the search for metastable phases. Indeed, the stabilization of metastable phases, as observed by Trew et al in cyclohexane [17], might be due to a finite-size effect. The free cluster simulation would eventually become complementary to the constant-stress cyclic boundary technique of Parrinello and Rahman [20].…”
Section: The Free Cluster Methodsmentioning
confidence: 93%
“…Cluster simulation has been shown to be successful in modelling phase transitions in SF 6 and SeF 6 [10,12,13,16] and cyclohexane [17]. In all cases, it has been shown that the bulk properties are essentially repeated in the centre of a cluster containing as few as 128 molecules.…”
Section: The Free Cluster Methodsmentioning
confidence: 98%
“…So far, there have been a number of experimental investigations carried out using different siliceous materials (mainly, MCM-41, SBA-15, and Vycor glass) and a wide variety of molecular gases such as hydrogen (H 2 ), , nitrogen (N 2 ), oxygen (O 2 ), , neon (Ne), , argon (Ar), , krypton (Kr), carbon monoxide (CO), , and carbon dioxide (CO 2 ) as well as organic molecules such as carbon tetrachloride (CCl 4 ), nitrobenzene (C 6 H 5 NO 2 ), , benzene (C 6 H 6 ), cyclohexane (C 6 H 12 ), ,,, water (H 2 O), and metallic indium (In), mercury (Hg), and gallium (Ga). , Computer simulations and theoretical investigations have shed much light on the molecular details underlying the structural and dynamic behavior in this highly confined regime. ,,, …”
Section: Introductionmentioning
confidence: 99%