This paper presents the ability of a new group contribution equation of state in the prediction of thermodynamic properties of alcohols, ketones and ethers. This equation of state, called MCORGC, is based on the Chain-Of-Rotators Group Contribution equation considering a NRTL type local composition mixing rule. The group parameters required to predict the thermodynamic properties of the oxygena...

Solubility of hydrocarbons in water is important due to ecological concerns and new restrictions on the existence of organic pollutants in water streams. Also, the creation of a thermodynamic model has required an advanced study of the phase equilibrium between water (as a basis for the widest spread muds and amines) and gas hydrocarbon phases in wide temperature and pressure ranges. Therefore,...

Understanding the parameters that influence the melting temperature of coiled-coils (CC) and their stability is very important. We have analyzed 45 CC mutants of DNA binding protein, electron transport protein, hydrolase, oxidoreductase, and transcription factors. Many mutants have been observed at Tm = 40 °C-60 °C with ΔS = 9-11 kcal/°C mol, ΔG = -400 to -450 kcal/mol, and Keq = 0.98-1.03. The...

Simple practical expressions that allow estimation of thermodynamic properties of Yukawa fluids in a wide range of coupling, up to the fluid-solid phase transition, are presented. These expressions demonstrate excellent agreement with the available results from numerical simulations. The approach provides simple and accurate tools to estimate thermodynamic properties of Yukawa fluids and relate...

ABSTRACTIn this work, the micro powder was the product of cedar leaf (MPCL) is used as a low-cost adsorbent for the removal of Pb2+ ions from aqueous solutions. Bath experiments were used to determine the best adsorption conditions The adsorption percentage of Pb2+ ions MPCL samples at different initial pH, contact time (tc), adsorbent dosage and temperature (T) were investigated. Effective rem...

In “Is the Frobenius Matrix Norm Induced?”, the authors ask whether the Frobenius and the norms are induced. There, they claimed that the Frobenius norm is not induced and, consequently, conjectured that the norm may not be induced. In this note, it is shown that the Frobenius norm is induced on particular matrix spaces. It is then shown that the norm is in fact induced on a particular matrix-v...

We present an algorithm to evaluate large deviation functions associated to historydependent observables. Instead of relying on a time discretisation procedure to approximate the dynamics, we provide a direct continuous-time algorithm valuable for systems with multiple time scales, thus extending the work of Giardinà, Kurchan and Peliti [1]. The procedure is supplemented with a thermodynamic-in...

We describe a dynamic programming algorithm for predicting optimal RNA secondary structure, including pseudoknots. The algorithm has a worst case complexity of O(N6) in time and O(N4) in storage. The description of the algorithm is complex, which led us to adopt a useful graphical representation (Feynman diagrams) borrowed from quantum field theory. We present an implementation of the algorithm...