The manufacture of smaller, faster, more efficient microelectronic components is a major scientific and technological challenge, driven in part by a constant need for smaller lithographically defined features and patterns. Traditional self-assembling approaches based on block copolymer lithography spontaneously yield nanometer-sized hexagonal structures, but these features are not consistent with the industry-standard rectilinear coordinate system. We present a modular and hierarchical self-assembly strategy, combining supramolecular assembly of hydrogen-bonding units with controlled phase separation of diblock copolymers, for the generation of nanoscale square patterns. These square arrays will enable simplified addressability and circuit interconnection in integrated circuit manufacturing and nanotechnology.

We present a thermodynamic integration method for free energy evaluation in field-theoretic simulations of classical fluids and polymers. The approach employs an Einstein crystal reference state, analogous to a method developed for particle simulations of crystals by Frenkel and Ladd, but applies equally well in the present context to ordered and disordered phases. Thermodynamic averages are computed using complex Langevin sampling, which is effective against the sign problem inherent to polymer field theories. Our method is illustrated in the context of a diblock copolymer melt, where we provide a demonstration of the experimentally observed transition between the cubic gyroid and disordered phases.

In this work, we report a dual-control-volume grand canonical molecular dynamics simulation study of the transport of a water and methanol mixture under a fixed concentration gradient through nanotubes of various diameters and surface chemistries. Methanol and water are selected as fluid molecules since water represents a strongly polar molecule while methanol is intermediate between nonpolar and strongly polar molecules. Carboxyl acid (-COOH) groups are anchored onto the inner wall of a carbon nanotube to alter the hydrophobic surface into a hydrophilic one. Results show that the transport of the mixture through hydrophilic tubes is faster than through hydrophobic nanotubes although the diffusion of the mixture is slower inside hydrophilic than hydrophobic pores due to a hydrogen network. Thus, the transport of the liquid mixture through the nanotubes is controlled by the pore entrance effect for which hydrogen bonding plays an important role.

Abstract. Using a diblock copolymer melt as a model system, we show that complex Langevin (CL) simulations constitute a practical method for sampling the complex weights in field theory models of polymeric fluids. Prior work has primarily focused on numerical methods for obtaining mean-field solutions-the deterministic limit of the theory. This study is the first to go beyond EulerMaruyama integration of the full stochastic CL equations. Specifically, we use analytic expressions for the linearized forces to develop improved time integration schemes for solving the nonlinear, nonlocal stochastic CL equations. These methods can decrease the computation time required by orders of magnitude. Further, we show that the spatial and temporal multiscale nature of the system can be addressed by the use of Fourier acceleration.

No abstract

No abstract

No abstract

Public reporting burden for this collection of information is estimated to average 1 hour per response, including the time for reviewing instructions, searching existing data sources, gathering and maintaining the data needed, and completing and reviewing the collection information. Send comments regarding this burden estimate or any other aspect of this collection of information, including suggestions for reducing the burden, to Department of Defense, Washington Headquarters Services, Directorate for Information Operations and Reports (0704-0188), 1215 Jefferson Davis Highway, Suite 1204, Arlington, VA 22202-4302. Respondents should be aware that notwithstanding any other provision of law, no person shall be subject to any penalty for failing to comply with a collection of information if it does not display a currently valid OMB control number.