Calculation of partition functions for the self-assembly of patchy particles.
نویسندگان
چکیده
Partition functions encode all the thermodynamics of a system, but for most systems of practical importance, they cannot be calculated exactly. In this work we present a new hierarchical method for calculating partition functions to arbitrary precision. We discuss the algorithmic details of our implementation, including elements of shape-matching and entropy calculation for on-lattice and off-lattice systems. We highlight computational trade-offs between speed and accuracy, showing how this varies with temperature, and demonstrate its utility in studying nanoscale self-assembly for a system of model patchy particles.
منابع مشابه
Entropic effects in the self-assembly of open lattices from patchy particles.
Open lattices are characterized by low-volume-fraction arrangements of building blocks, low coordination number, and open spaces between building blocks. The self-assembly of these lattices faces the challenge of mechanical instability due to their open structures. We theoretically investigate the stabilizing effects of entropy in the self-assembly of open lattices from patchy particles. A prel...
متن کاملCapillarity-induced directed self-assembly of patchy hexagram particles at the air-water interface.
Directed self-assembly can produce ordered or organized superstructures from pre-existing building blocks through pre-programmed interactions. Encoding desired information into building blocks with specific directionality and strength, however, poses a significant challenge for the development of self-assembled superstructures. Here, we demonstrate that controlling the shape and patchiness of p...
متن کاملScreening and designing patchy particles for optimized self-assembly propensity through assembly pathway engineering
Self-assembly holds promise for creating new materials and devices because of its inherent parallelism, allowing many building blocks to simultaneously organize using preprogrammed interactions. An important trend in nanoparticle and colloid science is the synthesis of particles with unusual shapes and/or directional (‘‘patchy’’) interactions, whose anisotropy allows, in principle, assemblies o...
متن کاملSelf-assembly of patchy particles into diamond structures through molecular mimicry.
Fabrication of diamond structures by self-assembly is a fundamental challenge in making three-dimensional photonic crystals. We simulate a system of model hard particles with attractive patches and show that they can self-assemble into a diamond structure from an initially disordered state. We quantify the extent to which the formation of the diamond structure can be facilitated by "seeding" th...
متن کاملPrimitive Models of Patchy Colloidal Particles. a Review
In this article I will review some recent studies of the phase behavior and of the self-assembly of patchy colloidal particles. These studies have been based on simple primitive models for colloid–colloid interactions, effectively extending to soft matter the seminal work of I. Nezbeda on associated fluids. I will discuss the possibilities offered by the study of the self-assembly of particles ...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
برای دانلود متن کامل این مقاله و بیش از 32 میلیون مقاله دیگر ابتدا ثبت نام کنید
ثبت ناماگر عضو سایت هستید لطفا وارد حساب کاربری خود شوید
ورودعنوان ژورنال:
- The journal of physical chemistry. B
دوره 115 48 شماره
صفحات -
تاریخ انتشار 2011