A review on use of TRNSYS as simulation tool in performance prediction of desiccant cooling cycle

Journal of Thermal Analysis and Calorimetry - Solid desiccant-assisted cooling and dehumidification systems are becoming very popular nowadays for maintaining the required thermal comfort in...     

Topological Hochschild homology and integral $p$ -adic Hodge theory

Publications mathématiques de l'IHÉS - In mixed characteristic and in equal characteristic $p$ we define a filtration on topological Hochschild homology and its variants. This...     

Effect of Glycerol in the Polymerization of Methyl Methacrylate by Mn(III) Acetate

The kinetics of the mechanism of the polymerization of methyl methacrylate initiated by the glycerol/Mn(III) acetate redox system has been investigated in aqueous sulfuric acid medium in the temperature range of 40 to 50 °C. The effects of glycerol, methyl methacrylate, metal ion, acetic acid, and sulfuric acid on the rates of polymerization have been studied. One striking observation is that the increase in monomer concentration steadily decreases the rate of polymerization, contrary to what was observed in the case of acrylonitrile. On the basis of these observations, an appropriate kinetic scheme and rate expression have been developed.     

Heterogeneous path ensembles for conformational transitions in semi-atomistic models of adenylate kinase

We performed "weighted ensemble" path-sampling simulations of adenylate kinase, using several semi-atomistic protein models. The models have an all-atom backbone with various levels of residue interactions. The primary result is that full statistically rigorous path sampling required only a few weeks of single-processor computing time with these models, indicating the addition of further chemical detail should be readily feasible. Our semi-atomistic path ensembles are consistent with previous biophysical findings: the presence of two distinct pathways, identification of intermediates, and symmetry of forward and reverse pathways.     

Automated sampling assessment for molecular simulations using the effective sample size

To quantify the progress in the development of algorithms and forcefields used in molecular simulations, a general method for the assessment of the sampling quality is needed. Statistical mechanics principles suggest the populations of physical states characterize equilibrium sampling in a fundamental way. We therefore develop an approach for analyzing the variances in state populations, which quantifies the degree of sampling in terms of the effective sample size (ESS). The ESS estimates the number of statistically independent configurations contained in a simulated ensemble. The method is applicable to both traditional dynamics simulations as well as more modern (e.g., multi-canonical) approaches. Our procedure is tested in a variety of systems from toy models to atomistic protein simulations. We also introduce a simple automated procedure to obtain approximate physical states from dynamic trajectories: this allows sample-size estimation in systems for which physical states are not known in advance.     

Electrochemical Study of Dialcarb “Distillable” Room‐Temperature Ionic Liquids

Electrode‐dependent potential windows (see picture, GC=glassy carbon) are determined for five dialkylammonium carbamate (dialcarb) room‐temperature ionic liquids in a systematic study of their physical and electrochemical properties. The viscosity and conductivity of the dialcarb ionic liquids, which are “distillable” at low temperature, are comparable to those of some conventional room‐temperature ionic liquids.

     

Alumina-supported Cu(II), a versatile and recyclable catalyst for regioselective ring opening of aziridines and epoxides and subsequent cyclization to functionalized 1,4-benzoxazines and 1,4-benzodioxanes

An easily accessible catalyst, alumina-supported copper(II), efficiently catalyzes the ring opening of aziridines and epoxides followed by cyclization of the corresponding intermediate to produce a variety of functionalized 1,4-benzoxazines and 1,4-benzodioxanes, respectively, in one pot without any ligand in high yields. The ring cleavages of aziridines and epoxides are highly regioselective. The catalyst is inexpensive, non-air-sensitive, environmentally friendly, and recyclable. The function of the catalyst and the reaction pathway are postulated. This protocol is successfully utilized for the formation of three carbon-heteroatom bonds, namely, C-O, C-N, and C-S, in one pot.