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Topical Section: Theory, simulations and modeling of materials

The section “Theory, simulations and modeling of materials” welcomes the submission of high-quality original research work that provides novel insights into or significantly deepens our understanding of processing-microstructure-property relations of all materials systems using computational and theoretical tools, including but not limited to density function theory (DFT) calculations, molecular dynamics (MD) simulations, Monte-Carlo (MC) simulations, Potts Models, cellular automaton (CA) modeling, phase field models, discrete element models (DEM), finite-element analysis (FEA), etc. Research on multi-scale multi-physics simulations and optimal design of complex material systems are particularly welcomed.


   Handling Editor(s)

Yang Jiao  

Engineering Research Center 387, Arizona State University, USA

Phillip Choi   

Department of Chemical and Materials Engineering Donadeo Innovation Centre for Engineering 12-243, 9211 - 116th Street Edmonton, Alberta, CANADA

John D. Clayton   

Impact Physics Department, RDRL-WMP-C, US ARL Aberdeen Proving Ground, MD 21005-5066 USA

Enzo Martinelli   

Department of Civil Engineering, University of Salerno, Via Giovanni Pallo II, 132 84084 Fisciano (SA), Italy

Shigenobu Ogata   

Department of Mechanical Science and Bioengineering, Graduate School of Engineering Science, Osaka University, Osaka 560-8531, Japan

Srikanth Patala   

Materials Science and Engineering, North Carolina State University, 911 Partners Way, Engineering Building I, Room 3002, Raleigh, NC 27606 USA

Durga Paudyal   

Division of Materials Sciences and Engineering, The Ames Laboratory, US Department of Energy, Iowa State University, Ames, IA 50011-3020, USA

Mauro Ricotta   

Department of Industrial Engineering, University of Padova, Italy

Alexander Umantsev   

Department of Chemistry/Physics, Fayetteville State University, Fayetteville, NC 28301, USA

Kalman Varga   

Department of Physics and Astronomy Vanderbilt University, Nashville, USA

Hao Wang   

Institute of Metal Research, Chinese Academy of Sciences, Shenyang 110016, People's Republic of China

Qiang (David) Wang   

Department of Chemical and Biological Engineering and School of Biomedical Engineering, Colorado State University, USA

George Z.H. Zhu   

Department of Mechanical Engineering YORK UNIVERSITY 435C Bergeron Centre for Engineering Excellence 4700 Keele Street, Toronto ON, Canada


Published Papers(19)

Research article
Computation of shear strength equation for shear deformation of reinforced concrete deep beams using finite element method
G. Sri Harsha P. Poluraju Veerendrakumar C. Khed
2021, Volume 8, Issue 1: 42-61. doi: 10.3934/matersci.2021004
Abstract HTML PDF Cited (4) Viewed (3725)
Mini review
Assessing the mechanical properties of molecular materials from atomic simulation
Julian Konrad Dirk Zahn
2021, Volume 8, Issue 6: 867-880. doi: 10.3934/matersci.2021053
Abstract HTML PDF Cited (6) Viewed (2718)
Research article
Reliability analysis of bistable composite laminates
Saeid Saberi Azam Abdollahi Fawad Inam
2021, Volume 8, Issue 1: 29-41. doi: 10.3934/matersci.2021003
Abstract HTML PDF Cited (10) Viewed (4090)
Review
Finite element model updating of metallic and composite structures-A state of the art review
Abhishek Sharma Ashok Kumar Bagha Dinesh Kumar Shukla Shashi Bahl
2021, Volume 8, Issue 3: 390-415. doi: 10.3934/matersci.2021025
Abstract HTML PDF Cited (18) Viewed (3990)
Research article
Optimization of Bentocrete parameters using Response Surface Methodology (RSM)
M. Achyutha Kumar Reddy V. Ranga Rao K. Naga Chaitanya Veerendrakumar C. Khed
2021, Volume 8, Issue 2: 221-246. doi: 10.3934/matersci.2021015
Abstract HTML PDF Cited (11) Viewed (3651)
Review
A comprehensive study on structure, properties, synthesis and characterization of ferrites
Ajitanshu Vedrtnam Kishor Kalauni Sunil Dubey Aman Kumar
2020, Volume 7, Issue 6: 800-835. doi: 10.3934/matersci.2020.6.800
Abstract HTML PDF Cited (81) Viewed (26252)
Research article
Theoretical study of Ni doping SrTiO3 using a density functional theory
Z. Aboub B. Daoudi A. Boukraa
2020, Volume 7, Issue 6: 902-910. doi: 10.3934/matersci.2020.6.902
Abstract HTML PDF Cited (4) Viewed (3427)
Research article
Discrete-element model of electrophoretic deposition in systems with small Debye length: effective charge, lubrication force, characteristic scales, and early-stage transport
Alexandre Lavrov
2019, Volume 6, Issue 6: 1213-1226. doi: 10.3934/matersci.2019.6.1213
Abstract HTML PDF Cited (1) Viewed (4013)
Research article
Discrete population balance models of random agglomeration and cleavage in polymer pyrolysis
John E. J. Staggs
2017, Volume 4, Issue 3: 614-637. doi: 10.3934/matersci.2017.3.614
Abstract HTML PDF Viewed (4949)
Research article
Optimal automated path planning for infinitesimal and real-sized particle assemblies
Alp Karakoc Ertugrul Taciroglu
2017, Volume 4, Issue 4: 847-855. doi: 10.3934/matersci.2017.4.847
Abstract HTML PDF Cited (5) Viewed (4777)
Research article
Electrode–electrolyte interface stability in solid state electrolyte systems: influence of coating thickness under varying residual stresses
Claas Hüter Shuo Fu Martin Finsterbusch Egbert Figgemeier Luke Wells Robert Spatschek
2017, Volume 4, Issue 4: 867-877. doi: 10.3934/matersci.2017.4.867
Abstract HTML PDF Cited (6) Viewed (6254)
Review
Molecular modeling studies of peptoid polymers
Laura J. Weiser Erik E. Santiso
2017, Volume 4, Issue 5: 1029-1051. doi: 10.3934/matersci.2017.5.1029
Abstract HTML PDF Cited (22) Viewed (6988)
Review
Multiscale modeling, coarse-graining and shock wave computer simulations in materials science
Martin O. Steinhauser
2017, Volume 4, Issue 6: 1319-1357. doi: 10.3934/matersci.2017.6.1319
Abstract HTML PDF Cited (3) Viewed (7689)
Research article
Prediction of first-year corrosion losses of copper and aluminum in continental regions
Yulia M. Panchenko Andrey I. Marshakov Ludmila A. Nikolaeva Victoria V. Kovtanyuk
2018, Volume 5, Issue 4: 624-649. doi: 10.3934/matersci.2018.4.624
Abstract HTML PDF Cited (9) Viewed (4811)
Research article
Tape surface characterization and classification in automated tape placement processability: Modeling and numerical analysis
Clara Argerich Ruben Ibáñez Angel León Anaïs Barasinski Emmanuelle Abisset-Chavanne Francisco Chinesta
2018, Volume 5, Issue 5: 870-888. doi: 10.3934/matersci.2018.5.870
Abstract HTML PDF Cited (7) Viewed (5845)
Research article
Molecular dynamics study of mechanical properties of HMX–PS interface
Zhimin Cao Chenhui Xu Caiwei Xiao Wei Liu Jiaohu Huang Wenjun Zong Junjie Zhang Tao Sun
2019, Volume 6, Issue 1: 111-118. doi: 10.3934/matersci.2019.1.111
Abstract HTML PDF Cited (3) Viewed (6721)
Research article
Mechanical analysis of PDMS material using biaxial test
João E. Ribeiro Hernani Lopes Pedro Martins Manuel Braz-César
2019, Volume 6, Issue 1: 97-110. doi: 10.3934/matersci.2019.1.97
Abstract HTML PDF Cited (17) Viewed (6577)
Review
Competing interactions in colloidal suspensions
Jean-Louis Bretonnet
2019, Volume 6, Issue 4: 509-548. doi: 10.3934/matersci.2019.4.509
Abstract HTML PDF Cited (14) Viewed (7976)
Research article
Determining the density of metals based on their atomic construction using the theoretical model
Szymon Biernat Adam Wojciech Bydałek
2019, Volume 6, Issue 5: 748-755. doi: 10.3934/matersci.2019.5.748
Abstract HTML PDF Viewed (7281)