Molecular modeling and rational design of flotation reagents
Pradip*, Beena Rai
Tata Research Development and Design Centre, 54B, Hadapsar Industrial Estate, Pune 411013, India
Received 15 January 2003; received in revised form 10 March 2003; accepted 30 June 2003
A scientific design methodology based on molecular modeling tools available today is presented for arriving at the most suitable reagent combinations for a given flotation separation problem. The power and the utility of this approach are illustratedwith examples taken mainly from our work on mineral flotation with alkyl hydroxamates.
2003 Elsevier B.V. All rights reserved.
flotation reagents; atomistic simulation; hydroxamates; phosphonic acids; molecular modeling; force field
The design and the selection of highly selectiveflotation reagents for specific applications remain achallenging task. Most commercially successful flo-tation reagents were discovered largely through a trialand error methodology based on educated guesswork and empirical rules of thumb. For the beneficiation of multicomponent, highly disseminated and difficult-to-treat ore deposits, the conventional approaches of reagent design and selection are likely to provewoefully inadequate. Considering the demands madeof reagents, namely, cost and efficiency/selectivity,coupled with environmental constraints, the scientificchallenge facing the mineral engineers today lies indeveloping highly selective reagents customized for aspecific task (Pradip, 1994).Moreover, there is now a
perceptible shift in the mining chemicals industry todesign and market tailor-made performance chemi-cals customized for specific applications rather thanoffer conventional, generic, multi purpose commoditychemicals as flotation reagents(Cappuccitti, 1994;Malhotra, 1994; Nagaraj et al., 1999).A critical review of the recent literature on thistopic(Somasundaran and Nagaraj, 1984; Nagaraj,1988; Pradip, 1988, 1991, 1997, 1998; Marabini et al., 1989; Fuerstenau and Herrera-Urbina, 1989;Aplan, 1994, Fuerstenau, 1999a,b; Klimpel, 1999;Ackermann et al., 2000; Pradip et al., 2002c)clearlyreveals that there is an urgent need to develop atheoretically robust framework that can provide arational basis for design and selection of novel reagent combinations for specific applications. Some of theimportant issues that need to be addressed in thiscontext are discussed in the following paragraphs.It is not only intuitively obvious but also borne out by several examples in flotation practices that theselectivity of flotation reagents is determined to alarge extent by the molecular recognition phenomenaunderlying their adsorption at mineral/water interfaces(Pradip, 1994).Recognition at a molecular level is a
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2003 Elsevier B.V. All rights reserved.doi:10.1016/S0301-7516(03)00090-5* Corresponding author. Tel.: +91-20-4042309; fax: +91-20-4042399.
firstname.lastname@example.org (Pradip).www.elsevier.com/locate/ijminproInt. J. Miner. Process. 72 (2003) 95–110