232 S.McGrother,G.Goldbeck-Wood,and Y.M.Lam with little interface.Upon addition of a diblock copolymer of the species (styrene and butadiene),the blend is compatibilized and the interfacial ten- sion is lowered.The resulting morphology is far more complex with much smaller domains,more interfacial zones and frustrated regions.Both of these structures were analyzed for oxygen diffusion using GridMorph 11.20].The pure component oxygen permaebilities for polystyrene and polybutadiene were obtained using the QSPR method Synthia [11.6,11.21].The results are given in Table 11.2. Table 11.2.Oxygen permeability of two types of blends.Structures were simulated with MesoDyn,and permeabilities calculated for those structures using GridMorph. System Oxygen permeability (Dow Units) Without Compatibilizer 970 With Compatibilizer 1040 The compatibilized blend shows increased permeability of oxygen,which can be attributed to an increase in the number of channels that the oxygen can choose to diffuse through.This study therefore uses atomistically obtained interaction energies and diffusivities to parameterize mesoscale methods and inform finite element tools,in order that mesoscopically calculated struc- tures be analyzed for diffusion rates of the true material.This is an exciting development that we intend to pursue further. 11.5 Conclusion The power of integrating modeling across different scales and with exper- imental data has been demonstrated.Combining experimental and simula- tion data in QSAR/QSPR methods generates valuable correlations and hence knowledge.Combining high quality measurements of some basic quantities (such as densities)with high-level simulations provides a successful parame- terisation route for atomistic force field.Classical atomistic simulations with such a force field can then accurately predict material properties over a wide range of temperature,pressure and composition space.Furthermore,these simulations can in turn be used to derive input parameters for mesoscale sim- ulations,while as above,additional experimental data can be used to hone the parameters further.A novel approach is to take the simulated mesoscale morphology as input to finite element methods in order to predict a wide range of material properties based on the morphology obtained.This now gives the modeler a route from the atomistic description of the system to a trust-worthy estimate of the properties of a material,obtained from the underlying molecules in a quantifiable manner.232 S. McGrother, G. Goldbeck-Wood, and Y.M. Lam with little interface. Upon addition of a diblock copolymer of the species (styrene and butadiene), the blend is compatibilized and the interfacial ten￾sion is lowered. The resulting morphology is far more complex with much smaller domains, more interfacial zones and frustrated regions. Both of these structures were analyzed for oxygen diffusion using GridMorph [11.20]. The pure component oxygen permaebilities for polystyrene and polybutadiene were obtained using the QSPR method Synthia [11.6, 11.21]. The results are given in Table 11.2. Table 11.2. Oxygen permeability of two types of blends. Structures were simulated with MesoDyn, and permeabilities calculated for those structures using GridMorph. System Oxygen permeability (Dow Units) Without Compatibilizer 970 With Compatibilizer 1040 The compatibilized blend shows increased permeability of oxygen, which can be attributed to an increase in the number of channels that the oxygen can choose to diffuse through. This study therefore uses atomistically obtained interaction energies and diffusivities to parameterize mesoscale methods and inform finite element tools, in order that mesoscopically calculated struc￾tures be analyzed for diffusion rates of the true material. This is an exciting development that we intend to pursue further. 11.5 Conclusion The power of integrating modeling across different scales and with exper￾imental data has been demonstrated. Combining experimental and simula￾tion data in QSAR/QSPR methods generates valuable correlations and hence knowledge. Combining high quality measurements of some basic quantities (such as densities) with high-level simulations provides a successful parame￾terisation route for atomistic force field. Classical atomistic simulations with such a force field can then accurately predict material properties over a wide range of temperature, pressure and composition space. Furthermore, these simulations can in turn be used to derive input parameters for mesoscale sim￾ulations, while as above, additional experimental data can be used to hone the parameters further. A novel approach is to take the simulated mesoscale morphology as input to finite element methods in order to predict a wide range of material properties based on the morphology obtained. This now gives the modeler a route from the atomistic description of the system to a trust-worthy estimate of the properties of a material, obtained from the underlying molecules in a quantifiable manner