The First International Conference on Computational Science and Engineering PROGRAM SCHEDULE

GENERAL SESSION
Location: Auditorium (ground floor), Building A4, University of Technology
Time 20-Dec, 2011 8:00-8:10 8:10-8:20 8:20-8:30 8:30-8:40 8:40- 9:00 Welcome statement Opening remark by Director of Office of Science and Technology Opening remark by VNU President (to be confirmed) Opening remark by Vice-President of BK Introduction of ICST Scientific Program (Thanh N. Truong, chair) 9:10-10:00 Quantum Chemical Studies of Processes of M. C. Lin Interest to Atmospheric Chemistry, (Plenary speaker) Energetic Materials and Renewable Institute for Molecular Science, Chiao Tung University, Hsinchu, Taiwan MC Tan M. Phan Binh T. Phan Tuan D. Pham Thanh N. Truong Office of Science and Technology, TP HCM Vietnam National University University of Technology, TP HCM ICST Content (Title) Speaker Affiliation

10:00-10:30 Coffee break 10:30-11:20 An example of Computational Method in Hung Nguyen-Dang University of Liege, Belgium High-tech Engineering: Limit analysis and Design of 2D and 3D structures under non linear material behaviour and complex loadings 11:20-12.10 In Silico Protein Folding and Assembly U.H.E. Hansmann (Plenary speaker) Department of Chemistry and Biochemistry, University of Oklahoma

12:10 1:30

Lunch Buffet + Poster session

MOLECULAR SCIENCE AND NANO MATERIALS SESSION Program Chair: Prof. Tho Minh Nguyen
Location: Auditorium (ground floor), Building A4, University of technology
Time 20-Dec, 2011 Session chair: Pham Cam Nam 1:30-2:10 2:10-2:50 2:50 - 3:30 3:30 -4:00 A New Look at the Old Clusters Minh T. Nguyen ICST Institute for Atomic and Molecular Science (IAMS), Tapei, Taiwan Content (Title) Speaker Affiliation

Electronic Structure of Twisted Multilayers Mei-Yin of Epitaxial Graphene Chou Designing catalysts using molecular modeling Coffee break

Mark Saeys National University of Singapore

Session chair: Ong Phuong Khuong 4:00 - 4:40 4:40 - 5:20 Melting of monatomic glass with free surfaces Vo Van Hoang Department of Material Science, University of Technology, HCMC

Ammonia Oxidation on RuO2(1 1 0) Jyh-Chiang National Taiwan University of Science and Surface: DFT Calculations Combined with Jiang Technology Microkinetic Analysis Structural assignment based on far-IR spectra for neutral and cationic niobium clusters: Nb50/+ to Nb120/+ Density Function Theory Study of Water Gas Shift Reaction on Cu/ZnO (100) Surface Banquet Pham Vu Nhat University of Can Tho, Vietnam

5:20 - 5:40

5:40 - 6:00

Cong Thanh Department of Chemical Engineering, Vo National Taiwan University of Science and Technology

7:00-9:00

21-Dec, 2011 Session chair: Hoang Vo 8:00 - 8:40 8:40 - 9.20 9:20 - 9:40 9:40 - 10:00 Dehydrogenation Mechanism of Ammonia Ming W Wong Borane Based Hydrogen Storage Materials First-Principles Studies of the Kinetics of Hydrogen Storage Materials Hoang Khang Chemistry Department, National University of Singapore Navy Research Lab, USA University of Basel, Switzerland

Ground state of lithium alanate revisited: a Do Tran Huan candidate from first principles calculations Coffee break

10:00 - 10:40 Phase Transitions among Crystalline Phases Jer-Lai Kuo of Ice from DFT 10:40 - 11:20 Theoretical Studies on D-DA Dyes Siriporn Using in Dye-sensitized Solar Cells (DSSC) Jungsuttiwong 11:20 - 12:00 Bridging Fundamental Chemistry and Reaction Engineering: Combustion Modeling of Alternative Fuels Lam Huynh

Institute for Atomic and Molecular Science (IAMS), Tapei, Taiwan Department of Chemistry, Ubon Ratchathani University, Thailand ICST International University, VNU

12:00 1:30

Lunch Buffet + Poster session

Session chair: Lam Kim Huynh 1:30 - 2:10 2:10 - 2:50 2:50 3:30 3:30 - 4:00 4:00 - 4:20 4:20 - 4:40 4:40 - 5:00 Organic Spintronics: from Experiment to Computation Structure Prediction and Aromaticity of Polycyclic Hydrocarbon Thermoelectric properties of Delafossite Oxides Coffee break Electronic Spin Transitions in Finite-size Graphene Modified Shepard Interpolation and Its Applications MultiWell-MultiChannel (MWMC) - A Chemical Kinetic Code for Complex Pressure-dependent Systems Pham Q. Buu Le Hai Anh Minh Van Duong ICST National University of Singapore Institute for Computational Science and Technology University of Education, Hanoi, Vietnam University of Marburg, Germany Tho Duc Nguyen Shogo Sakai Ong Phuong Khuong Physics and Astronomy Department, University of Utah, USA Gifu University, Japan Institute of HPC, Singapore

5:00 -5:20

Theoretical modeling of the optical Ngo Tuan properties of small silver clusters dispersed Cuong in inorganic environments A theoretical study for Bonding situation in Nguyen Ai Transition Metal Complexes of Nhung Carbodiphosphorane Analogues E(PPh3)2 with E=C-Pb Closing Remark Auditorium, Building A4 Thanh N. Truong

5:20 - 5.40

5:45 - 6:00

ICST University of Utah, USA

LIFE-SCIENCE SESSION Program Chair: Prof. Li Suan Mai

Location: Room 311, Building A4, University of Technology Time 20-Dec, 2011 Session chair: Li Suan Mai 1:30-2:10 Computer simulations of protein and Philippe RNA folding and polymerization using Derreumaux coarse-grained models Global Optimization by Conformational Space Annealing and its Applications to Various Biological Systems Jooyoung Lee Universit Paris 7 et Institut Universitaire de France Korea Institute for Advanced Study, Korea Content (Title) Speaker Affiliation

2:10-2:50

2:50 3:30

Computer Simulations on Influenza A Thanyada Virus Subtypes H5N1 and Pandemic Rungrotmongkol H1N1 coffee break Hydration of biomolecules in water and Yuji Suita cellular environments

Chulalongkorn University, Bangkok, Thailand

3:40-4:00 4:00-4:40 4:40-5:20

RIKEN Advanced Science Institute, Japan

Hidden Complexity in the Dynamics of Changbong Hyeon Korea Institute for Advanced Study, Conformational Switch in Holliday Korea Junctions Factors governing fibrillogenesis of polypeptide chains revealed by lattice models Truong Co Nguyen Institute for Computational Science and Technology, HCM city, VietnamLab, USA

5:20 5:40

21-Dec, 2011 Session chair: Ly T. Le 8:00-8:40 The mechanism of denaturing action of Yuguang Mu urea, guanidinium in the view of simple ions Molecular match between vaccine strains and circulating seasonal influenza A viruses in Vietnam, 20012009. Mai Quynh Le Nanyang Technological University, Singapore

8:40-9:20

Institute of Hygiene and Epidemiology, Hanoi, Vietnam

9:20 9:40

Study of Tamiflu sensitivity to variants Truc Trang Nguyen Institute for Computational Science and of A/H5N1 by different force fields Technology, HCM city, Vietnam coffee break Structure-based drug design for diabetes Ly Le type II targeting 11-hydroxysteroid dehydrogenases Computer Simulations on Influenza A Virus Subtypes H5N1 and Pandemic H1N1 Thanyada Rungrotmongkol Institute for Computational Science and Technology, HCM City, Vietnam

9:40-10:00 10:00-10:40

10:00-10:40

Chulalongkorn University, Bangkok, Thailand University of Zielona Gra, Poland

10:40-11:20

Reliable multiple sequence alignment - Jacek Leluk is it a trivial problem? Diem Trang Tran

11:20 11:40 Homology modeling of 11-betahydroxysteroid dehydrogenase type 2 for structure-based drug design for diabetes type 2 11:40 12:00 Discovery of potential M2 channel inhibitors based on the amantadine scaffold via virtual screening and pharmacophore modeling

Institute for Computational Science and Technology, HCM City, Vietnam

Linh Tran

International University, HCMC

12:00 - 1:30 Lunch Buffet + Poster session

Session chair: Jacek Leluk 1:30-2:10 2:10-2:50 Application of steered molecular dynamics to drug design Mai Suan Li Institute of Physics, Polish Academy of Scienes, Poland The Suranaree University of Technology Academic Senate, Thai Lan

Monte Carlo Simulation of Structure and Visit VaoDynamic Properties of atactic soongnern Polypropylene Melts Folding of short peptides in the tube model and Go model of proteins Nguyen Ba Hung

2:50-3:10

VietNam Military Medical University

3:10-3:30 3:30-4:00 4:00 5:40 5:45-6:00 coffee break General discussion closing remark Auditorium, Building A4 Thanh N. Truong ICST University of Utah

ENVIRONMENTAL SCIENCES AND COMPUTATIONAL ENGINEERING SESSION

Program Chairs: Thanh Tran-Cong & Thinh Nguyen
Location: Room 312, Building A4, University of Technology Time 20-Dec, 2011 Afternoon 1:30 - 2:10 Session chair: Thanh Tran-Cong Dissipative Particle Dynamics (DPD) Simulations in Some Rheological and Biological Problems Natural-ventilation flow in a room fitted with solar chimney Prof. Nhan PhanThien, Khoo Boo Cheong Mechanical Engineering Department, National University of Singapore, Singapore Title Speaker Affiliation

2:10 - 2:50

Dr. Phuoc Ba Huynh School of Elec, Mech and Mechatronic Systems, Faculty of Eng and Info Tech, Uni of Technology, Sydney (UTS), Sydney, Australia Nguyen-Van Hieu, Le-Van Thong, Nguyen Thoi Trung and Tran-Cong Thanh Faculty of Civil Engineering, Nguyen Tat Thanh University, Ho Chi Minh City, Viet Nam. Faculty of Civil Engineering, Ho Chi Minh City University of Architecture, Viet Nam. Department of Mechanics, Faculty of Mathematics & Computer Science, University of Science HCM, Viet Nam. Faculty of Engineering and Surveying, University of Southern Queensland

2:50 3:30

Geometrically nonlinear analysis of composite plates via an assumed strain smoothing quadrilateral element

3:30 - 16:00 Coffee break 4:00 - 4:40 A macro-micro multi-scale CD Tran, D.A. An-Vo University of Southern Queensland, method based on RBFNs control and T. Tran-Cong Australia volume scheme for the NonNewtonian fluid flows Essential air flow velocity at turbine inlets in solar updraft tower plant 1000 meters height FE2 computational homogenization for effective properties of heterogenous materials K. D. Nguyen, M. M. Ho Chi Minh University of Technology, Nguyen, T. M. Chu, Vietnam T. T. Truong Canh V. Le, Harm Askes, Inna M. Gitman Department of Civil Engineering International University, Vietnam National University HCMC 1Department of Civil engineering, University of Technology, VNU-HCM, Vietnam 2Department of Civil Engineering, International University, VNU HCMC,

4:40 - 5:00

5:00 - 5:20

5:20 - 5:40

Estimation of bearing capacity Hoang C. Nguyen1, and failure mechanism of footing Canh V. Le2;3, Tam strip using upper bound limit M. Nguyen1 analysis

Vietnam 3Faculty of Civil Engineering, Nguyen Tat Thanh University, Vietnam

5:40 6:00

Free vibration analysis of Nguyen Thoi Trung, Reissner-Mindlin plates by a cell- Phung Van Phuc, based smoothed three-node Nguyen Van Hieu, Mindlin plate element (CSNguyen Xuan Hung MIN3)

Faculty of Mathematics & Computer Science, University of Science HCMC. Vietnam

21-Dec, 2011 Morning 8:00 8:40 Session chair: Thinh Nguyen Applications of Computational Fluid Dynamics in Water Resources and Environmental Engineering Atmosphere and Ocean Modeling with Supercomputer and Advanced Numerical Generation and Parallelization Techniques Thinh V. Nguyen ICST

8:40 9:20

Prof. Dr. Le Ngoc Ly

Institute of Ocean., Atm. & Env. Technology (IOAET), Hanoi, Vietnam

9:20 9:40

Isogeometric analysis of two dimensional piezoelectric structures Coffee break The role of mangrove forests in coastal protection

Hoang H. Truong1, Chien Uni of Technical Edu; Ton Duc Thang H. Thai2, H. NguyenUni; Uni of Science, HCM City Xuan2, 3*

9:40 - 10:00 10:00-10:40

Dr. Vo Luong Hong Phuoc

Department of Physics, University of Natural Sciences, Ho Chi Minh City, Vietnam HCM City Uni Tech

10:40 - 11:00 Using boundary element method Tich Thien Truong, to simulate crack propagation in Kim Bang Tran two dimensional problems 11:00-11-20 An analysis of the circular Bui Thanh Tu boundary integral formula in the Radial Basis Integral Equation Method for DiffusionConvection problems Free vibration analysis of stiffened plates by a cell-based smoothed discrete shear gap method (CS-DSG3) using triangular elements.

Department of mathematics-informaticsmechanics, Hanoi University of science

11:20-11:40

Bui Xuan Thang, Pham Uni of Science; College of Transport; Duc Tuan, Phung Van Nguyen Tat Thanh Uni; Ton Duc Thang Phuc, Nguyen Thoi Trung, Uni, HCM City Nguyen Xuan Hung

11:40 - 12:00 Determination of the Tangential Pham Thanh Tung, Universit Paris-Est, Laboratoire Momentum Accommodation Vincent Brites, Quy-Dong Modlisation et Simulation Multi Coefficient of Argon on Pt(111): To, Guy Lauriat and Echelle, MSME UMR 8208 CNRS, 5 bd a Multi-Scale Study Cline Lonard Descartes, 77454 Marne-la-Valle, France

12:00 - 1:30 Afternoon

Lunch Buffet + Poster session Session chair: Thanh Tran-Cong Dept of Mech Eng, National Chiao Tung Uni, Hsinchu, Taiwan Ho Chi Minh City University of Technology

1:30 - 2:10 Large-scale Fluid Modeling of Jong-Shinn Wu Inductively Coupled Plasma Etching Process with Carbon Tetrafluoride. 2:10 2:50 A new mesbless approach to the numerical solution of interfacial flows 2:50 - 3:10 Thermal buckling analysis of laminated plates using edge-based smoothed finite element method Dr. Lan Mai-Cao

Phan Dao Hoang Hiep, Ton Duc Thang Uni; Uni of Science, Tran Vinh Loc, Thai HCM City Hoang Chien, Nguyen Xuan Hung

3:10 - 3:30 Limit and shakedown analysis using Dung T. Tran, Hung X. Faculty of Construction & Electricity, node-based smoothed finite element Nguyen, Chinh D. Pham, Ho Chi Minh City Open University, method and second-order cone Canh V. Le Vietnam. programming Division of Computational Mechanics, Ton Duc Thang University, Vietnam. Institute of Mechanics, 224 Doi Can, Ha Noi, Vietnam. Department of Civil Engineering, International University, VNU HCMC, Vietnam 3:30 4:00 Coffee break 4:00 4:20 An adaptive singular ES-FEM for mechanics problems with singular field of arbitrary order H. Nguyen-Xuan, G.R. Uni of Science, Ton Duc Thang Uni, Liu, S. Bordas, T. Cardiff Uni, Bauhaus-University Rabczuk Weimar

4:20 4:40 A twice-interpolation finite element Quang Dam Vo, Quoc HCM City Uni Tech; method for analysis of problems in Tinh Bui, Tich Thien University of Siegen, Germany engineering structures Truong 4:40 5:00 On the vacuum bagging technique for Tuan Le dinh, Tran hovercraft using plywood-foam-FRP Quang Hieu, Thin Le system Minh Ho Chi Minh City University of Technology

5:00 - 5:20 Reliability analysis of functionally Ong Kim Sang, Nguyen Ho Chi Minh City University of graded material plates using an edge- Thoi Trung, Luong Van Technology based smoothed finite element Hai method (ES-DSG) 5:20 - 5:40 Higher Order Conditional Random Field for Multi-Label Interactive Image Segmentation 5:45 - 6:00 Closing remarks Auditorium, Building A4 Tien-Vu Nguyen, Dinh Computer Science Department, Phung, Nghia Pham, University of Science, VNUHCM Trung Tran, and Bac Le Thanh N. Truong ICST University of Utah