Sökning: onr:"swepub:oai:DiVA.org:kth-94055" >
Differences in firs...
Differences in first neighbor orientation behind the anomalies in the low and high density trans-1,2-dichloroethene liquid
-
Rovira-Esteva, M. (författare)
-
- Natarajan Arul, Murugan (författare)
- KTH,Teoretisk kemi och biologi
-
Pardo, L. C. (författare)
-
visa fler...
-
Busch, S. (författare)
-
Tamarit, J. Ll (författare)
-
Cuello, G. J. (författare)
-
Bermejo, F. J. (författare)
-
visa färre...
-
(creator_code:org_t)
- AIP Publishing, 2012
- 2012
- Engelska.
-
Ingår i: Journal of Chemical Physics. - : AIP Publishing. - 0021-9606 .- 1089-7690. ; 136:12, s. 124514-
- Relaterad länk:
-
https://digital.csic...
-
visa fler...
-
https://urn.kb.se/re...
-
https://doi.org/10.1...
-
visa färre...
Abstract
Ämnesord
Stäng
- Trans-1,2-dichloroethene (HClC=CClH) has several structural and dynamic anomalies between its low-and high-density liquid, previously found through neutron scattering experiments. To explain the microscopic origin of the differences found in those experiments, a series of molecular dynamics simulations were performed. The analysis of molecular short-range order shows that the number of molecules in the first neighbor shell is 12 for the high-density liquid and 11 for the low-density one. It also shows that the angular position of the center of mass of the first neighbor is roughly the same although the molecular orientation is not. In both liquids the first neighbor and its reference molecule arrange mainly in two configurations, each being the most probable in one of the liquids. First neighbors in the configuration that predominates in the high-density liquid tend to locate themselves closer to the reference molecule, an evidence that they are more strongly bonded. This arrangement facilitates a better packing of the rest of molecules in the first neighbor shell so that on average an additional molecule can be included, and is proposed to be the key in the explanation of all the observed anomalies in the characteristics of both liquids.
Ämnesord
- NATURVETENSKAP -- Kemi -- Fysikalisk kemi (hsv//swe)
- NATURAL SCIENCES -- Chemical Sciences -- Physical Chemistry (hsv//eng)
Publikations- och innehållstyp
- ref (ämneskategori)
- art (ämneskategori)
Hitta via bibliotek
Till lärosätets databas