<html><head></head><body><div class="yahoo-style-wrap" style="font-family:Helvetica Neue, Helvetica, Arial, sans-serif;font-size:13px;"><div dir="ltr" data-setdir="false"><div><div class="ydp429f66b0bi6gxh9e" data-block="true" data-editor="7tasa" data-offset-key="e0cc3-0-0" style="margin-bottom: 8px; font-family: "Segoe UI Historic", "Segoe UI", Helvetica, Arial, sans-serif; color: rgb(5, 5, 5); font-size: 15px; white-space: pre-wrap;"><div data-offset-key="e0cc3-0-0" class="ydp429f66b0_1mf ydp429f66b0_1mj" style="position: relative; direction: ltr; font-family: inherit;"><span data-offset-key="e0cc3-0-0" style="font-family: inherit;">Hi </span></div></div><div class="ydp429f66b0bi6gxh9e" data-block="true" data-editor="7tasa" data-offset-key="2at0f-0-0" style="margin-bottom: 8px; font-family: "Segoe UI Historic", "Segoe UI", Helvetica, Arial, sans-serif; color: rgb(5, 5, 5); font-size: 15px; white-space: pre-wrap;"><div data-offset-key="2at0f-0-0" class="ydp429f66b0_1mf ydp429f66b0_1mj" style="position: relative; direction: ltr; font-family: inherit;"><span data-offset-key="2at0f-0-0" style="font-family: inherit;">I'm familiar with DFT modeling for metallic systems and reactions (relax,NEB.x,..) ,but now i want to study the mechanical properties of polymers (ex. Poly-propylene) such as tensile stress and modulus,...etc</span></div></div><div class="ydp429f66b0bi6gxh9e" data-block="true" data-editor="7tasa" data-offset-key="6kfm4-0-0" style="margin-bottom: 8px; font-family: "Segoe UI Historic", "Segoe UI", Helvetica, Arial, sans-serif; color: rgb(5, 5, 5); font-size: 15px; white-space: pre-wrap;"><div data-offset-key="6kfm4-0-0" class="ydp429f66b0_1mf ydp429f66b0_1mj" style="position: relative; direction: ltr; font-family: inherit;"><span data-offset-key="6kfm4-0-0" style="font-family: inherit;">For the input file, should i represent the polymer by using only the monomer ? How many monomers are needed to get accurate mechanical properties ?</span></div><div data-offset-key="6kfm4-0-0" class="ydp429f66b0_1mf ydp429f66b0_1mj" style="position: relative; direction: ltr; font-family: inherit;"><span data-offset-key="6kfm4-0-0" style="font-family: inherit;"> what about the crystal structure ? is there any CIF files available for polymers ?</span></div></div><div class="ydp429f66b0bi6gxh9e" data-block="true" data-editor="7tasa" data-offset-key="fvrjv-0-0" style="margin-bottom: 8px; font-family: "Segoe UI Historic", "Segoe UI", Helvetica, Arial, sans-serif; color: rgb(5, 5, 5); font-size: 15px; white-space: pre-wrap;"><div data-offset-key="fvrjv-0-0" class="ydp429f66b0_1mf ydp429f66b0_1mj" style="position: relative; direction: ltr; font-family: inherit;"><span data-offset-key="fvrjv-0-0" style="font-family: inherit;">I will be grateful if you can suggest materials, papers links for DFT on polymers</span></div></div><div class="ydp429f66b0bi6gxh9e" data-block="true" data-editor="7tasa" data-offset-key="4unln-0-0" style="margin-bottom: 8px; font-family: "Segoe UI Historic", "Segoe UI", Helvetica, Arial, sans-serif; color: rgb(5, 5, 5); font-size: 15px; white-space: pre-wrap;"><div data-offset-key="4unln-0-0" class="ydp429f66b0_1mf ydp429f66b0_1mj" style="position: relative; direction: ltr; font-family: inherit;"><span data-offset-key="4unln-0-0" style="font-family: inherit;">Thanks in advance</span></div></div></div><br></div><div dir="ltr" data-setdir="false"><br></div><div dir="ltr" data-setdir="false">Omer Elmutasim</div><div dir="ltr" data-setdir="false">Research Assistant</div><div dir="ltr" data-setdir="false">Khalifa University</div><div dir="ltr" data-setdir="false">Abu Dhabi - UAE</div></div></body></html>