Ersan Demiralp, Tahir Cagin, William A. Goddard
In order to predict phase transitions in ceramics and minerals from molecular dynamics (MD) simulations, we have developed a new strategy for force fields in which the charges are allowed to readjust...
Ersan Demiralp, Tahir Cagin, William A. Goddard
In order to predict phase transitions in ceramics and minerals from molecular dynamics (MD) simulations, we have developed a new strategy for force fields in which the charges are allowed to readjust...
Molecular Dynamics Simulation Of Vitreous Silica Structures (2007)
Norman T. Huff, Owens Corning, Ersan Demiralp, Tahir Agin, William A. Goddard
Molecular dynamics (MD) simulations can be used to gain insights into the atomic level structure of glasses not easily accessible to experiment. However, to reliably obtain accurate results it is...
Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao
In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular...
Abstract The MS-Q Force Field for Metal Oxides (2007)
Ersan Demiralp, Tahir Cagin, Thomas Huff, J. Phys Chem
We develop here a general approach for developing transferrable force fields (FF) for use in molecular dynamics (MD) studies of metal oxides. The key element of this FF is to allow the charges to...
10/6/00 11:25 AM The MS-Q Force Field for Clay Minerals: Application to Oil Production (2007)
Sungu Hwang, Mario Blanco, Ersan Demiralp, Tahir Cagin
We use the MS-Q force field (FF) developed recently for the bulk oxides SiO 2 and Al2O3 to model kaolinite and pyrophyllite clay minerals for the study of the interactions with organic molecules. A...
E. Demiralp, T. Cagin, Ersan Demiralp, Tahir Cag N
In order to predict phase transitions in ceramics and minerals from molecular dy-namics (MD) simulations, we have developed a new strategy for force elds in which the charges are allowed to readjust...
Bose-Einstein condensate in a harmonic trap with an eccentric dimple potential (2007)
Uncu, Haydar, Tarhan, Devrim, Demiralp, Ersan, Mustecaplioglu, Ozgur E.
We investigate Bose-Einstein condensation of noninteracting gases in a harmonic trap with an off-center dimple potential. We specifically consider the case of a tight and deep dimple potential which...
Bose-Einstein condensate in a harmonic trap decorated with Dirac delta functions (2007)
Uncu, Haydar, Tarhan, Devrim, Demiralp, Ersan, Mustecaplioglu, Ozgur E.
We study Bose-Einstein condensation in a harmonic trap with a dimple potential. We specifically consider the case of a tight and deep dimple potential which is modelled by a Dirac delta function....
Prediction of structures and properties for organic superconductors (2006)
NOTE: Text or symbols not renderable in plain ASCII are indicated by [...]. Abstract is included in .pdf document. The main contributions of this thesis to the field of organic superconductors are...
To predict phase transitions in ceramics and minerals from molecular dynamics simulations, we have developed a force field in which the charges are allowed to readjust instantaneously to the atomic...
N. T. Huff, E. Demiralp, T. Cagin, Ersan Demiralp, Tahir Çagin, ...
Molecular dynamics (MD) simulations can be used to gain insights into the atomic level structure of glasses not easily accessible to experiment. However, to reliably obtain accurate results it is...
Computational Materials Chemistry At the Nanoscale (1999)
Tahir Çagin, Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao, ...
In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular...
Computational Materials Chemistry at the Nanoscale (1998)
Tahir Çagin, Jianwei Che, Yue Qi, Yanhua Zhou, Ersan Demiralp, Guanghua Gao, ...
In order to illustrate how atomistic modeling is being used to determine the structure, physical, and chemical properties of materials at the nanoscale, we present here the results of molecular...
Theoretical Studies on VPI-5. 3. The MS-Q Force Field for Aluminophosphate Zeolites (1998)
Osamu Kitao, Ersan Demiralp, Tahir Cagin, Siddharth Dasgupta, Masuhiro Mikami, Kazutoshi Tanabe, ...
Aluminophosphate zeolite is an artificial material which shows strange hydrophilicity. We have been investigating the reason by quantum mechanics, and found that the hydrophilicity of this zeolite...
Prediction of structures and properties for organic superconductors (1995)
NOTE: Text or symbols not renderable in plain ASCII are indicated by [...]. Abstract is included in .pdf document. The main contributions of this thesis to the field of organic superconductors are...