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Mesoscopic : Pertaining to a size regime, intermediate between the microscopic and the macroscopic , that is characteristic of a region where a large number of particles can interact in a quantum-mechanically correlated fashion.[ 1] Engineering of novel energetic materials requires a thorough understanding of the phenomena that control chemistry, processing, structure, and performance over multiple length and time scales. While atomistic methods are typically limited in time and length scale, and continuum approaches tend to break down at microstructural scales, mesoscale modeling approaches are critical in bridging the gap between the modeling scales. This document serves as an overview of the current state-of-the-art mesoscale modeling software for energetic materials research that is available through commercial or general public licensing.[ 2] Soft materials, such as polymers, melts, blends, surfactants, complex fluids and biological material applications: It is important to understand the structure, molecular arrangement, self-assembly, rheology, phase morphology, and phase behavior of these materials. Some extensive reviews are available on multiscale modeling of soft materials (4[ 3] [ 4] [ 2] Materials science applications: Materials properties can evolve over longer length and time scales. Software capabilities are desired for such features as materials microstructure, the long range effects of voids and defects, grain boundary migration, crack propagation, and dislocation dynamics. Some extensive reviews, lectures and workshops are available on multiscale modeling of materials applications (76-78[ 5] [ 6] [ 7] [ 2] Multi-phase mixtures of materials: Processing of materials requires an understanding of how polycrystalline materials interact with polymer binders. Mesoscale modeling capabilities are needed to handle mixed and multiphase solids.[ 2] [ edit ] Mesocite[ 2]
MesoProp[ 2]
Mesoteck[ 2]
OCTA[ 2]
ESPResSo[ 2]
Q-DPD[ 2]
Fluidix[ 2]
LAMMPS[ 2]
Digital Material Software[ 2]
Quasicontinuum[ 2]
ParaDiS[ 2]
microMegas (mM)[ 2]
PARANOID[ 2]
Peierls-Nabarro Model[ 2]
MAAD[ 2]
CGMD (Rudd)[ 2]
Accelerated molecular dynamics techniques[ 2]
ADESH[ 2]
ParaDyn, Warp, GranFlow[ 2]
DPDmacs[ 2]
Mesoscopic Modeling[ 2]
^ a b McGraw-Hill Dictionary of Scientific and Technical Terms , McGraw-Hill, 2003, p. 1318, ISBN 0-07-042313-X
^ a b c d e f g h i j k l m n o p q r s t u v w x y z Larentzos, James; Blaudeau, Jean; Rollett, Anthony D.; Chung, Peter W. (March 2010), An Overview of Mesoscale Modeling Software for Energetic Materials Research CS1 maint: date and year (link )
^ a b Zeng, Q. H.; Yu, A. B.; Lu, G. Q. (2008), "Multiscale modeling and simulation of polymer nanocomposites (subscription required) ", Progress in Polymer Science , 33 (2): 191–269, doi :10.1016/j.progpolymsci.2007.09.002
^ Nielsen, Steve O.; Lopez, Carlos F.; Srinivas, Goundla; Klein, Michael L., "Coarse grain models and the computer simulation of soft materials ", Journal of Physics: Condensed Matter , 16 (15): R481–R512, doi :10.1088/0953-8984/16/15/R03
^ Lu, Gang; Efthimios, Kaxiras, An Overview of Multiscale Simulations of Materials arXiv
^ Stoller, Roger E.; Zinkle, Steven J.; Nichols, Jeffry A.; Corwin, Willian R. (2004), Workshop on Advanced Computational Materials Science: Applicaiton to Fusion and Generation IV Fission Reactors Oak Ridge National Laboratory ^ Buehler, Markus J. (2006), Concurrent scale coupling techniques: From nano to macro (Lecture 3) ^ Amorphus Cell Datasheet (PDF) , Accelrys , retrieved October 5, 2012 ^ Theodorou, Doros N.; Suter, Ulrich W. (1984), "Detailed Molecular Structure of a Vinyl Polymer Glass ", Macromolecules , 18 : 1467–1478, doi :10.1021/ma00149a018
^ Theodorou, Doros N.; Suter, Ulrich W. (1986), "Atomistic Modeling of Mechanical Properties of Polymeric Glasses ", Macromolecules , 19 : 139–154, doi :10.1021/ma00155a022 ^ Allen, M. P.; Tildesley, D. J. (1989), Computer Simulation of Liquids , OxfordUP, ISBN 978-0198556459 ^ Wescott, James T.; Qi, Yue; Subramanian, Lalitha; Capehart, T. Weston (2006), "Mesoscale simulation of morphology in hydrated perfluorosulfonic acid membranes (subscription required) ", Journal of Chemical Physics , 124 (13): 134702, doi :10.1063/1.2177649 , PMID 16613463 ^ Maiti, Amitesh; McGrother, Simon (2004), "Bead–bead interaction parameters in dissipative particle dynamics: Relation to bead-size, solubility parameter, and surface tension (subscription required) ", Journal of Chemical Physics , 120 (3): 1594–2101, doi :10.1063/1.1630294 , PMID 15268286 ^ Scocchi, Giulio; Posocco, Paola; Fermeglia, Maurizio; Pricl, Sabrina (2007), "Polymer−Clay Nanocomposites: A Multiscale Molecular Modeling Approach ", Journal of Physical Chemistry B , 111 (9): 2143–2151, doi :10.1021/jp067649w , PMID 17291032 ^ Guo, Xin D.; Tan, Jeremy P. K.; Kim, Sung H.; Zhang, Li J.; Zhang, Ying; Hedrick, James L.; Yang, Yi Y.; Qian, Yu (2009), "Computational studies on self-assembled paclitaxel structures: Templates for hierarchical block copolymer assemblies and sustained drug release (subscription required) ", Biomaterials , 30 (33): 6556–6563, doi :10.1016/j.biomaterials.2009.08.022 , PMID 19717188 ^ Zhonglin, Luo; Jiang, Jianwen (2010), "Molecular dynamics and dissipative particle dynamics simulations for the miscibility of poly(ethylene oxide)/poly(vinyl chloride) blends (subscription required) ", Polymer , 51 (1): 291–299, doi :10.1016/j.polymer.2009.11.024 ^ Mesodyne datasheet (PDF) , Accelrys , retrieved October 6, 2012 ^ Fraaije, J. G. E. M; van Vlimmeren, B. A. C.; Maurits, N. M.; Postma, M.; Evers, O. A.; Hoffman, C.; Altevogt, P.; Goldbeck-Wood, G. (1997), "The dynamic mean-field density functional method and its application to the mesoscopic dynamics of quenched block copolymer melts (subscription required) ", Journal of Chemical Physics , 106 (10): 4260–4269, doi :10.1063/1.473129 ^ Maurits, N. M.; Zvelindovsky, A. V.; Sevink, G. J. A.; van Vlimmeren, B. A. C; Fraaije, J. G. E. M. (1998), "Hydrodynamic effects in 3d microphase separation of block copolymers: dynamic mean-field density functional approach ", Journal of Chemical Physics , 108 (21): 9150–9154, doi :10.1063/1.476362 ^ Zvelindovsky, A. V.; Sevink, G. J. A.; Vlimmeren, B. A. C.; Maurits, N. M.; Fraaije, J. G. E. M. (1998), "Three dimensional mesoscale dynamics of block copolymers under shear: the dynamic density functional approach (subscription required) ", Physical Review E , 57 (5): R48879–R48882, doi :10.1103/PhysRevE.57.R4879 ^ Horvat, A.; Lyakhova, K. S.; Sevink, G. J. A.; Zvelindovsky, A. V.; Magerle, R. (2004), "Phase behavior in thin films of cylinder-forming ABA block copolymers: Mesoscale modeling ", Journal of Chemical Physics , 120 (2): 1117–1126, doi :10.1063/1.1627325 , PMID 15267948 ^ Ludwigs, Sabine; Böker, Alexander; Voronov, Andrej; Rehse, Nicolaus; Magerle, Robert; Krausch, Georg (2003), "Self-assembly of functional nanostructuresfrom ABC triblock copolymers ", Nature Materials , 2 (11): 744–747, doi :10.1038/nmat997 , PMID 14578880 ^ Yuan, Shi-Ling; Cai, Zheng-Ting; Xu, Gui-Ying; Jiang, Yuan-Sheng (2002), "Mesoscopic simulation study on phase diagram of the system oil/water/aerosol OT ", Chemical Physics Letters , 365 (3–4): 347–353, doi :10.1016/S0009-2614(02)01494-X
