National Chemical Laboratory

About: National Chemical Laboratory is a facility organization based out in Pune, Maharashtra, India. It is known for research contribution in the topics: Catalysis & Nanoparticle. The organization has 8891 authors who have published 14837 publications receiving 387600 citations.

High-Throughput Simulations of Dimer and Trimer Assembly of Membrane Proteins. The DAFT Approach.

Abstract: Interactions between membrane proteins are of great biological significance and are consequently an important target for pharmacological intervention. Unfortunately, it is still difficult to obtain detailed views on such interactions, both experimentally, where the environment hampers atomic resolution investigation, and computationally, where the time and length scales are problematic. Coarse grain simulations have alleviated the later issue, but the slow movement through the bilayer, coupled to the long life times of nonoptimal dimers, still stands in the way of characterizing binding distributions. In this work, we present DAFT, a Docking Assay For Transmembrane components, developed to identify preferred binding orientations. The method builds on a program developed recently for generating custom membranes, called insane (INSert membrANE). The key feature of DAFT is the setup of starting structures, for which optimal periodic boundary conditions are devised. The purpose of DAFT is to perform a large n...

Simultaneous Conversion of Methane and Methanol into Gasoline over Bifunctional Ga-, Zn-, In-, and/or Mo-Modified ZSM-5 Zeolites†

Abstract: Gasoline from methane: Methane can be activated nonoxidatively and converted into higher hydrocarbons over bifunctional zeolite catalysts at low temperatures (≤600 °C; see scheme). The amount of methane converted per mole of methanol by this process can meet or even exceed 1 mol. This approach could potentially lead to an economically feasible technology for the commercial conversion of methane into liquid hydrocarbons.

Hydrodynamics of Bubble Column Reactors at High Gas Velocity: Experiments and Computational Fluid Dynamics (CFD) Simulations

Abstract: This paper focuses on the modeling of flow and mixing in a bubble column reactor operated at high gas velocities (up to 0.40 m/s). A dual-tip conductivity probe was used to measure local void properties such as local time-averaged gas holdup, chord length distribution, bubble velocity distribution, and interfacial area. Chord length distribution was converted to bubble size distribution, using the backward transformation method. Liquid-phase mixing time measurements were conducted using a conductivity probe. A computational fluid dynamics (CFD) model was developed to simulate the unsteady gas−liquid flow in a bubble column using commercial code FLUENT 6.2. The time-averaged flow properties predicted by CFD simulations were compared with the experimental data. The role of unsteady flow structures in mixing was studied. The “multiple snapshots” approach was used to simulate the mixing time using CFD. The mixing times that were predicted for all superficial gas velocities compared favorably to the measured v...