The volume and surface area of the nanoparticles

were calculated during the compression process using a tool available with the Materials Studio (Accelrys, Inc., San Diego, CA, USA) modeling package. Figure 5a,b shows the volume and surface area of the nanoparticles as a function of applied compression strain, respectively. Overall, both volume and surface area decrease Ro 61-8048 chemical structure with increasing levels of strain for the three chain architectures. This indicates that densification occurs during the whole compression process, independent of the chain architecture. However, the chain architecture influences the initial and deformed volumes and surface areas of the deformed nanoparticles. In the undeformed state, the networked

molecules have a more compact structure compared to the other two and demonstrate a larger compressibility during deformation. This behavior originates from the relatively low mobility of the cross-linked network chains. Several local changes of volume and surface area in the curves indicate a complex deformation process that includes stepwise chain slipping and large configurational changes to relax the strain energy. At very large deformations, a steep decrease of volume and surface area appears, which corresponds to the fourth MM-102 cost regime of the compressive stress–strain curves in Figure 4b. The lateral extension strain of the compressed nanoparticles versus the applied compressive strain for each of the three chain architectures is shown in Figure 5c. The negligible lateral extension strain below an applied compressive strain of 0.06 corresponds to the first deformation regime, thus confirming the compression of the low-density surface region. From Figure 5c, it is clear that the chain architecture plays an insignificant role on the lateral deformation of the nanoparticles for the entire range of applied compressive strains.

Cilengitide ic50 Figure 5 Volume (a), surface area (b), and lateral strain (c) of PE nanoparticles. As a function of compression strain. Visualization of the PE Org 27569 chains in the nanoparticles during the compression loading process helps to reveal the molecular deformation mechanisms. Figure 6 shows representative three-dimensional (3D) molecular configurations extracted from the simulation of nanoparticle systems at different compressive strains. The selected molecules exhibit kinking and physical entanglement. Figure 6a, b presents side and top views, respectively, of distinct changes in the network chain conformation during the compression process. Specifically, as shown in Figure 6a, the network chain undergoes significant realignment due to the contraction in z direction and expansion in x direction. However, from Figure 6b, the network expands in the x-y plane when compressed in the z direction.