Zobrazeno 1 - 10
of 30
pro vyhledávání: '"Chee Chin Liew"'
Temperature-Transferable Coarse-Grained Potentials for Ethylbenzene, Polystyrene, and Their Mixtures
Autor:
Chee Chin Liew, Hu-Jun Qian, Paola Carbone, Florian Müller-Plathe, Hossein Ali Karimi-Varzaneh, Xiaoyu Chen
Publikováno v:
Macromolecules. 41:9919-9929
In this article, we present coarse-grained potentials of ethylbenzene developed at 298 K and of amorphous polystyrene developed at 500 K by the pressure-corrected iterative Boltzmann inversion method. The potentials are optimized against the fully at
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::e74a3462fdab1361a980248503996835
https://doi.org/10.1021/ma801910r
https://doi.org/10.1021/ma801910r
Publikováno v:
Molecular Simulation. 30:879-885
Commonly used time steps in dissipative particle dynamics (DPD) simulations are too large and lead to systematic errors in the computed properties. The main source of errors is the inaccurate integration of the conservative force. This error can be r
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::fedfa2dbdb37a120c9493a814f187757
https://doi.org/10.1080/08927020410001709370
https://doi.org/10.1080/08927020410001709370
Autor:
Keiko Shinoda, Masuhiro Mikami, Wataru Shinoda, Chee Chin Liew, Seiji Tsuzuki, Yoshitada Morikawa
Publikováno v:
Surface Science. 556:109-120
Self-assembly of adenine molecules deposited on a Cu(1 1 1) surface shows some characteristic hydrogen-bonding network patterns, such as hexagonal and `double-chain'. In order to understand the emergence of energetically less favorable `double-chain'
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::018cc793dc2bd1e8038f5d3cb6a01ca5
https://doi.org/10.1016/j.susc.2004.03.022
https://doi.org/10.1016/j.susc.2004.03.022
Publikováno v:
Journal of the American Chemical Society. 126:6280-6286
Recent experiments have shown that supercritical water (SCW) has the ability to accelerate and make selective synthetic organic reactions, thus replacing the common but environmentally harmful acid and basic catalysts. In an attempt to understand the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::4198171c81a4c270c461cd07da66ae87
https://doi.org/10.1021/ja049363f
https://doi.org/10.1021/ja049363f
Autor:
Chee Chin Liew, Masuhiro Mikami
Publikováno v:
Chemical Physics Letters. 368:346-351
We have devised a ‘soft-attractive-and-repulsive’ pair-potential model, which has a hardness parameter (β) besides energy and length parameters, to adopt three coarse-graining procedures for soft-matter. Namely, (i) Grouping for a monomer or seg
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::9e0ec3b66d816ee10d09961325b2ef40
https://doi.org/10.1016/s0009-2614(02)01856-0
https://doi.org/10.1016/s0009-2614(02)01856-0
Publikováno v:
Surface Science. 514:389-393
We have studied various possible molecular configurations of methylthiolate (MeS) adsorbed Au(111)c(4√3 × 2√3) surfaces using density functional theory within a generalized gradient approximation (GGA). Assuming unreconstructed substrate, four-c
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::123a8f0853364e946d85adbd595afb5f
https://doi.org/10.1016/s0039-6028(02)01657-6
https://doi.org/10.1016/s0039-6028(02)01657-6
Publikováno v:
Fluid Phase Equilibria. :271-280
In molecular dynamics (MD) simulation, large-scale density fluctuations bring about difficulties in evaluating the critical point from coexisting vapor–liquid densities. This study proposes a gravity perturbation method that improves the stability
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::8dcd68da8dd1cdec082c199ea92f16b9
https://doi.org/10.1016/s0378-3812(01)00777-4
https://doi.org/10.1016/s0378-3812(01)00777-4
Publikováno v:
The Journal of Chemical Physics. 115:2219-2227
We analyze, via first principles molecular dynamics, the structural and electronic properties of water close to and above the critical point. Contrary to the ordinary liquid state, at supercritical conditions the hydrogen bond network is destabilized
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::cab8dbe88aa57d41d8d2cb160a193152
https://doi.org/10.1063/1.1379767
https://doi.org/10.1063/1.1379767
Publikováno v:
MATERIALS TRANSACTIONS. 42:2299-2306
The homogeneous nucleation process induced by supercooling liquid Pt has been studied by means of molecular dynamics employing the embedded-atom method for the potential energy. The process was simulated by cooling an equilibrated liquid to a low tem
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_________::bb3ebaa123804ebed7336ba18c77f523
https://doi.org/10.2320/matertrans.42.2299
https://doi.org/10.2320/matertrans.42.2299
Publikováno v:
Physical Review Letters. 85:3245-3248
We present a first-principles molecular dynamics study of water near and above the critical point ( T = 647 K, rho = 0.32 g/cm(3)). We find that the systems undergo fast dynamics with continuous formation and breaking of H bonds. At low density, the
Externí odkaz:
https://explore.openaire.eu/search/publication?articleId=doi_dedup___::7b9195662442f248dd91ef9cc957ae25
https://doi.org/10.1103/physrevlett.85.3245
https://doi.org/10.1103/physrevlett.85.3245